Comparative Study of Three Methods of Calculating Atomic Charge in a MoleculeWanda Lew Heather Harding Sharam Emami Shungo MiyabeSan Francisco State University

Tomekia SimeonJackson State University

Source of Wisdom: Sergio Aragon

January 16, 2004

Why is assigning charges to various atoms of a molecule of interest?Assigning charge to various atoms allows:

Prediction of reactive sites in a molecule

Charge distribution determines all molecular properties

Andrew S. IchimuraSFSU presentation 9/26/03

Why isnt there just one best method that everyone uses to calculate atomic charge?No concensus on what criteria to use to judge which method is better i.e. Do we arbitrarily say that if a method is basis set independent it is better?*Or is the better method one thats able to account for anticipated changes in charge distribution after various perturbations to the molecule such as: varying dihedral angles* in a molecule

We Decided to Examine Three Methods for Assigning Charges to Atoms in a Molecule

Population Analysis (R.S. Mulliken, 1955)

Atoms in Molecule (R.W.F. Bader, 1965)

Electrostatic Potential (Merz-Sing-Kollman)

What is Population Analysis?This method was proposed by R.S. Mulliken Sample Molecule: A-BTo assign charge on atom A, uses a molecular orbital function represented by a linear combination of the atomic orbitalsYMO=CAYA + CBYB N=N(CA 2 + 2CACBSAB+ CB 2 )Mulliken Charge on Atom A would be: QA=N(CA2 + CACBSAB)Weaknesses: Divides overlap term symmetricallyAtomic orbital term CA2 assigned to atom even if the charge on that atom is polarized/diffuse enough to bleed some e- density into neighboring atom

Electrostatic PotentialAbility to compute the degree to which a positive or negative test charge is attracted to or repelled by the molecule that is being represented by the multipole expansion.

ESP is directly calculated from the electron density using a many electron wavefunction and point charges of the nuclei.

Electrostatic potential is both a molecular property and a spatial property.

It depends on what charges exist in the molecule and how they there are distributed.

The electrostatic potential created by a system of charges at a particular point in space, (x, y, z), is equal to the change in potential energy that occurs when a +1 ion is introduced at this point.

It also depends on what point (x, y, z) we choose to investigate. If we select a point where the +1 charge is attracted by the molecule, the potential will be negative at this point.

On the other hand, if we select a point where the +1 charge is repelled, the potential will be positive.

AIM Let (r) be the electron density

Gradient of (r) is a vector that points in the direction of maximum increase in the density. One makes an infinitesimal step in this direction and then recalculates the gradient to obtain the new direction. By continued repetition of this process, one traces out a trajectory of (r).

AIM (cont.)

A gradient vector map generated for ethene:

Since the density exhibits a maximum at the position of each nucleus, sets of trajectories terminate at each nucleus. The nuclei are the attractors of the gradient vector field of the electron density.

AIM (cont.)The molecule is disjointly and exhaustively partitioned into basins, a basin being the region of space traversed by the trajectories terminating at a given nucleus or attractor.

An atom is defined as the union of an attractor and its basin

Comparison of 3 Ways to Calculate Charge on Atom in a Molecule (MUL, AIM, ESP) Using 7 Different MoleculesMolecules Studied: Urea, Proprionitrile, 1,2-difluoroethane, Glycine, Serine, Propylaldehyde, propane, propanol Calculation Methods Used: Hartree-Fock (HF) Density Functional (DFT, specifically B3LYP)Criteria used to evaluate quality of method:i. independence of basis set (STO-3g, 321g, 631g, 6311g, 6311g*, 6311g**)ii. How charge on atom changes with change in dihedral anglesAndrew S. IchimuraSFSU presentation 9/26/03

Basis Set Dependence of MUL, AIM and ESP HF MethodUrea12438675

Chart1

-0.334-0.67-0.621-0.574

0.4251.1420.990.981

-0.449-0.944-0.953-0.923

-0.449-0.944-0.953-0.923

0.1960.3420.3730.346

0.2080.3660.3950.373

0.1960.3420.3730.346

0.2080.3660.3950.373

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry

urea

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419

c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254

n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445

n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445

h50.1960.3420.3730.34650.1980.310.3150.350.3430.232

h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295

h70.1960.3420.3730.34670.1980.310.3150.350.3430.232

h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17

c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817

n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116

n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116

h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38

h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409

h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38

h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667

c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118

n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11

n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11

h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449

h60.3250.4420.470.46960.3270.430.440.4640.4650.435

h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449

h80.3250.4420.470.46980.3270.430.440.4640.4650.435

45Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374

c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108

n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352

n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329

h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221

h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263

h70.1770.3130.3340.310.1850.2850.2870.3010.30.204

h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156

c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732

n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063

n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008

h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368

h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394

h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345

h80.2970.3740.3780.370.310.3640.3470.3520.3530.382

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592

c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936

n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029

n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892

h50.3620.4720.5030.4870.3530.4620.460.470.470.422

h60.350.4660.50.4850.3460.4610.4580.470.4710.423

h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361

h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371

90Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384

c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145

n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588

n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635

h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372

h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372

h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346

h80.1760.3270.3510.340.1830.3060.340.3670.3710.371

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97

c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336

n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935

n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841

h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379

h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374

h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325

h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685

c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119

n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016

n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101

h50.3440.4550.480.460.3470.4330.460.4350.4340.434

h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422

h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405

h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421

135degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372

c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102

n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36

n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36

h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237

h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262

h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259

h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159

c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737

n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066

n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041

h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377

h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393

h70.30.3780.3840.3750.3130.370.350.3560.3570.384

h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605

c21.0261.2371.3191.230.8321.071.0391.0981.0960.927

n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955

n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938

h50.3580.4640.4930.4730.3490.4510.4440.450.450.403

h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397

h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383

h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389

Mulliken- HF6311g

04590135

1-0.574-0.537-0.523-0.542

20.9810.8740.8160.862

3-0.923-0.854-0.839-0.845

4-0.923-0.821-0.841-0.841

50.3460.3290.3620.338

60.3730.3550.3540.351

70.3460.310.3310.345

80.3730.3450.340.333

AIM -HF6311g

04590135

1-1.123-1.107-1.109-1.111

21.7341.6261.6061.629

3-1.1-1.03-1.071-1.029

4-1.1-0.956-0.914-0.994

50.3830.3650.4020.375

60.4080.390.3940.387

70.3830.3360.3410.375

80.4080.370.3430.363

esp -HF6311g

04590135

1-0.78-0.729-0.747-0.736

21.3141.2491.2321.23

3-1.215-1.244-1.11-1.178

4-1.215-1.12-1.135-1.156

50.480.4870.460.473

60.4690.4850.4440.461

70.480.4290.4170.446

80.4690.4430.4380.461

Mulliken- blyp6311g

04590135

1-0.422-0.392-0.523-0.396

20.7030.5890.8160.578

3-0.795-0.728-0.839-0.72

4-0.795-0.706-0.841-0.722

50.3150.3030.3620.311

60.340.3270.3540.323

70.3150.2870.3310.319

80.340.3210.340.307

AIM -blyp6311g

04590135

1-0.979-0.963-1.109-0.967

21.4271.3481.6061.351

3-0.957-0.904-1.071-0.905

4-0.957-0.849-0.914-0.882

50.3520.3380.4020.348

60.3780.3630.3940.361

70.3520.3130.3410.35

80.3780.3470.3430.337

esp -blyp6311g

04590135

1-0.676-0.631-0.747-0.638

21.111.0581.2321.039

3-1.1-1.141-1.11-1.071

4-1.1-1.026-1.135-1.061

50.4510.460.460.444

60.440.4580.4440.433

70.4510.4050.4170.421

80.440.4180.4380.434

urea

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken Charge with Varying Dihedral via HF6311g

ethyl formate

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Urea AIM Charge (HF 6311g) with Varied Dihedral Angle

CN

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (HF6311g) with Varied Dihedral Angle

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea AIM Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea AIM Charge with DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Mulliken Charge with DFT Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea ESP Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143

o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-0.368-0.304

o3-0.267-0.692-0.699-0.6153-0.191-0.472-0.43-0.204-0.167-0.1

h40.0720.2330.2060.18240.0780.1520.170.1970.2060.134

c50.016-0.1030.009-0.0195-0.043-0.034-0.125-0.261-0.35-0.209

c6-0.183-0.613-0.458-0.4986-0.234-0.411-0.523-0.784-0.836-0.485

h70.0740.2260.1780.18670.0910.1580.1930.2370.2530.158

h80.070.2060.1590.17180.0880.1430.1810.2250.2170.141

h90.0730.2290.1890.18890.0940.1670.1990.2430.2790.183

h100.0730.2290.1890.188100.0940.1670.1990.2430.2790.183

h110.0740.2260.1780.186110.0910.1580.1930.2370.2530.158

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c11.61.4131.5031.46211.451.3041.211.2151.2151.55

o2-1.048-1.037-1.111-1.0842-0.997-1.003-0.938-0.949-0.949-1.136

o3-1.043-1.052-1.064-1.0743-0.944-0.902-0.887-0.889-0.889-1.051

h4-0.0320.0810.0770.0984-0.010.0790.0950.0990.0990.062

c50.5470.4350.4820.44850.4510.3750.3450.3390.340.435

c60.2460.0450.1090.04860.1530.04-0.019-0.019-0.0190.055

h7-0.0530.02-0.0050.0157-0.0230.0140.0320.0340.0340.007

h8-0.0580.005-0.0180.0028-0.0250.0070.0240.0260.0260.001

h9-0.0590.030.010.039-0.0210.0310.0480.0510.0510.03

h10-0.0590.030.010.0310-0.0210.0310.0480.0510.050.03

h11-0.0530.02-0.0050.01511-0.0230.0140.0320.0340.0330.007

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c10.6720.880.9910.99310.510.8130.8340.8960.8950.731

o2-0.438-0.629-0.697-0.6972-0.378-0.584-0.598-0.634-0.634-0.57

o3-0.42-0.609-0.689-0.6823-0.324-0.566-0.582-0.615-0.614-0.504

h4-0.066-0.024-0.034-0.0364-0.045-0.04-0.037-0.049-0.049-0.015

c50.2530.3880.4390.44250.2140.3780.4040.4250.4230.382

c6-0.437-0.529-0.472-0.4496-0.481-0.439-0.449-0.46-0.456-0.45

h70.1310.160.1460.13970.1440.1380.1380.1420.1410.137

h80.1060.1240.1030.09780.1230.0990.10.10.0990.103

h90.0340.040.0340.02890.0460.0320.0260.0260.0260.025

h100.0340.040.0330.028100.0460.0320.0260.0260.0260.025

h110.1310.160.1460.139110.1440.1380.1380.1420.1410.137

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate Mulliken Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate Mulliken Charges via DFT Methods at Optimized Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate AIM Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate AIM Charges via DFT Methods at Optimized Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate ESP Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate ESP Charges via DFT Methods at Optimized Geometry

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-0.2-0.514-0.332-0.2111-0.201-0.262-0.112-0.213-0.203-0.305

c20.0690.3420.1420.03420.0750.115-0.0050.2080.1650.038

c3-0.101-0.473-0.332-0.3763-0.144-0.304-0.427-0.604-0.548-0.053

h40.0910.2720.220.2340.110.1890.2320.2760.2740.164

h50.0910.2720.220.2350.110.1890.2320.2760.2740.164

c6-0.165-0.57-0.448-0.4746-0.217-0.402-0.507-0.65-0.684-0.469

h70.0720.2270.1810.1970.090.1620.1980.2360.2320.152

h80.0720.2270.1810.1980.090.1620.1980.2360.2320.152

h90.070.2180.1740.18690.0880.1520.1920.2350.2570.157

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-1.15-1.01-1.106-0.9981-1.122-1.023-0.838-0.857-0.857-1.124

c20.7370.6380.7660.64220.7530.7290.5530.5650.5650.838

c30.3260.1350.1860.16230.2260.1210.0790.080.080.104

h4-0.0140.0630.0290.04940.0160.0440.0620.0640.0640.047

h5-0.0140.0630.0290.04950.0160.0440.0620.0640.0640.047

c60.2430.0240.0950.03660.1480.027-0.027-0.028-0.0280.037

h7-0.0440.02900.0197-0.0140.0180.0360.0370.0370.017

h8-0.0440.02900.0198-0.0140.0180.0360.0370.0370.017

h9-0.0470.021-0.0060.0149-0.0170.0130.030.0310.0310.01

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-0.417-0.472-0.513-0.5141-0.381-0.477-0.481-0.507-0.507-0.463

c20.3550.3520.3750.36720.3060.360.3530.3750.3740.286

c3-0.075-0.07-0.0150.0133-0.088-0.054-0.021-0.009-0.0070.061

h40.0540.0750.0580.0540.0680.0650.0570.0530.0520.046

h50.0540.0750.0580.0550.0680.0650.0570.0530.0520.046

c6-0.123-0.177-0.128-0.1146-0.17-0.118-0.116-0.11-0.106-0.157

h70.050.0730.0560.05170.0670.0550.0520.050.0490.064

h80.050.0730.0560.05180.0670.0550.0520.050.0490.064

h90.050.0690.0520.04690.0640.0490.0470.0460.0450.052

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

MUL1-0.213-0.211-0.213-0.212-0.211

hf6311g20.0260.0340.0250.0290.033

3-0.371-0.376-0.372-0.373-0.375

40.2340.230.2370.2310.232

50.2370.230.2340.2350.23

6-0.496-0.474-0.496-0.487-0.478

70.2060.190.190.1870.187

80.190.190.2060.20.189

90.1880.1860.1880.190.194

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

AIM1-0.997-0.998-0.999-0.998-0.997

hf6311g20.6410.6420.6430.6430.641

30.1590.1620.1580.160.161

40.0510.0490.0490.0510.048

50.0480.0490.0520.0470.05

60.0290.0360.030.0320.035

70.0280.0190.0160.0150.014

80.0150.0190.030.0230.019

90.0170.0140.0140.0190.021

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

ESP1-0.511-0.514-0.511-0.512-0.511

hf6311g20.3580.3670.3570.3630.36

30.0090.0130.0090.0050.02

40.0570.050.0580.0560.051

50.0560.050.0570.0560.05

6-0.141-0.114-0.15-0.134-0.131

70.0680.0510.0550.0510.05

80.0530.0510.070.0630.053

90.0520.0460.0540.0530.058

MUL15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.112-0.112-0.111-0.112-0.113

2-0.019-0.005-0.019-0.013-0.007

3-0.421-0.427-0.421-0.423-0.426

40.2360.2320.2380.2330.233

50.2380.2320.2350.2360.232

6-0.523-0.507-0.522-0.516-0.509

70.2110.1980.1960.1930.192

80.1960.1980.2110.2060.197

90.1930.1920.1940.1970.201

AIM15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.837-0.838-0.839-0.839-0.837

20.5510.5530.5530.5530.551

30.0770.0790.0770.0780.079

40.0640.0620.0620.0640.061

50.0620.0620.0640.0610.063

6-0.033-0.027-0.032-0.031-0.028

70.0440.0360.0330.0310.031

80.0310.0360.0450.0350.035

90.0330.030.030.0390.037

ESP15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.476-0.481-0.476-0.478-0.477

20.3380.3530.3390.3440.342

3-0.015-0.021-0.017-0.023-0.006

40.0620.0570.0630.0610.056

50.0610.0570.0630.0620.055

6-0.156-0.116-0.163-0.146-0.137

70.0710.0520.060.0550.052

80.0580.0520.0740.0570.055

90.0570.0470.0580.0660.06

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Propionitrile Mulliken Charge via Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Propioniltrile AIM Charge via Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Proprionitrile ESP Charge via Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Proprionitrile Mulliken Charge via DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Proprionitrile AIM Charges via DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Propionitrile ESP Charge via DFT Method at Optimal Geometry

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Proprionitrile Mulliken Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Propionitrile AIM Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Proprionitrile ESP Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile Mulliken Charges via DFT Method at Varying Dihedral Angle

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile AIM Charges via DFT Methods at Varying Dihedral Angle

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile ESP Charges via DFT Method at Varying Dihedral Angle

Chart2

-1.103-1.065-1.146-1.123

2.1121.7081.7411.734

-1.174-1.123-1.125-1.1

-1.174-1.123-1.125-1.1

0.3250.3880.3980.383

0.3410.4110.4270.408

0.3250.3880.3980.383

0.3410.4110.4270.408

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea AIM Charge with Hartree-Fock Method at Optimal Geometry

urea

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419

c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254

n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445

n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445

h50.1960.3420.3730.34650.1980.310.3150.350.3430.232

h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295

h70.1960.3420.3730.34670.1980.310.3150.350.3430.232

h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17

c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817

n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116

n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116

h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38

h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409

h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38

h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667

c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118

n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11

n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11

h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449

h60.3250.4420.470.46960.3270.430.440.4640.4650.435

h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449

h80.3250.4420.470.46980.3270.430.440.4640.4650.435

45Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374

c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108

n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352

n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329

h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221

h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263

h70.1770.3130.3340.310.1850.2850.2870.3010.30.204

h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156

c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732

n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063

n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008

h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368

h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394

h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345

h80.2970.3740.3780.370.310.3640.3470.3520.3530.382

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592

c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936

n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029

n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892

h50.3620.4720.5030.4870.3530.4620.460.470.470.422

h60.350.4660.50.4850.3460.4610.4580.470.4710.423

h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361

h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371

90Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384

c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145

n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588

n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635

h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372

h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372

h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346

h80.1760.3270.3510.340.1830.3060.340.3670.3710.371

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97

c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336

n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935

n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841

h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379

h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374

h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325

h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685

c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119

n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016

n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101

h50.3440.4550.480.460.3470.4330.460.4350.4340.434

h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422

h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405

h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421

135degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372

c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102

n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36

n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36

h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237

h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262

h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259

h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159

c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737

n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066

n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041

h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377

h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393

h70.30.3780.3840.3750.3130.370.350.3560.3570.384

h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605

c21.0261.2371.3191.230.8321.071.0391.0981.0960.927

n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955

n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938

h50.3580.4640.4930.4730.3490.4510.4440.450.450.403

h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397

h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383

h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389

Mulliken- HF6311g

04590135

1-0.574-0.537-0.523-0.542

20.9810.8740.8160.862

3-0.923-0.854-0.839-0.845

4-0.923-0.821-0.841-0.841

50.3460.3290.3620.338

60.3730.3550.3540.351

70.3460.310.3310.345

80.3730.3450.340.333

AIM -HF6311g

04590135

1-1.123-1.107-1.109-1.111

21.7341.6261.6061.629

3-1.1-1.03-1.071-1.029

4-1.1-0.956-0.914-0.994

50.3830.3650.4020.375

60.4080.390.3940.387

70.3830.3360.3410.375

80.4080.370.3430.363

esp -HF6311g

04590135

1-0.78-0.729-0.747-0.736

21.3141.2491.2321.23

3-1.215-1.244-1.11-1.178

4-1.215-1.12-1.135-1.156

50.480.4870.460.473

60.4690.4850.4440.461

70.480.4290.4170.446

80.4690.4430.4380.461

Mulliken- blyp6311g

04590135

1-0.422-0.392-0.523-0.396

20.7030.5890.8160.578

3-0.795-0.728-0.839-0.72

4-0.795-0.706-0.841-0.722

50.3150.3030.3620.311

60.340.3270.3540.323

70.3150.2870.3310.319

80.340.3210.340.307

AIM -blyp6311g

04590135

1-0.979-0.963-1.109-0.967

21.4271.3481.6061.351

3-0.957-0.904-1.071-0.905

4-0.957-0.849-0.914-0.882

50.3520.3380.4020.348

60.3780.3630.3940.361

70.3520.3130.3410.35

80.3780.3470.3430.337

esp -blyp6311g

04590135

1-0.676-0.631-0.747-0.638

21.111.0581.2321.039

3-1.1-1.141-1.11-1.071

4-1.1-1.026-1.135-1.061

50.4510.460.460.444

60.440.4580.4440.433

70.4510.4050.4170.421

80.440.4180.4380.434

urea

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken Charge with Varying Dihedral via HF6311g

ethyl formate

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Urea AIM Charge (HF 6311g) with Varied Dihedral Angle

CN

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (HF6311g) with Varied Dihedral Angle

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea AIM Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea AIM Charge with DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Mulliken Charge with DFT Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea ESP Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143

o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-0.368-0.304

o3-0.267-0.692-0.699-0.6153-0.191-0.472-0.43-0.204-0.167-0.1

h40.0720.2330.2060.18240.0780.1520.170.1970.2060.134

c50.016-0.1030.009-0.0195-0.043-0.034-0.125-0.261-0.35-0.209

c6-0.183-0.613-0.458-0.4986-0.234-0.411-0.523-0.784-0.836-0.485

h70.0740.2260.1780.18670.0910.1580.1930.2370.2530.158

h80.070.2060.1590.17180.0880.1430.1810.2250.2170.141

h90.0730.2290.1890.18890.0940.1670.1990.2430.2790.183

h100.0730.2290.1890.188100.0940.1670.1990.2430.2790.183

h110.0740.2260.1780.186110.0910.1580.1930.2370.2530.158

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c11.61.4131.5031.46211.451.3041.211.2151.2151.55

o2-1.048-1.037-1.111-1.0842-0.997-1.003-0.938-0.949-0.949-1.136

o3-1.043-1.052-1.064-1.0743-0.944-0.902-0.887-0.889-0.889-1.051

h4-0.0320.0810.0770.0984-0.010.0790.0950.0990.0990.062

c50.5470.4350.4820.44850.4510.3750.3450.3390.340.435

c60.2460.0450.1090.04860.1530.04-0.019-0.019-0.0190.055

h7-0.0530.02-0.0050.0157-0.0230.0140.0320.0340.0340.007

h8-0.0580.005-0.0180.0028-0.0250.0070.0240.0260.0260.001

h9-0.0590.030.010.039-0.0210.0310.0480.0510.0510.03

h10-0.0590.030.010.0310-0.0210.0310.0480.0510.050.03

h11-0.0530.02-0.0050.01511-0.0230.0140.0320.0340.0330.007

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c10.6720.880.9910.99310.510.8130.8340.8960.8950.731

o2-0.438-0.629-0.697-0.6972-0.378-0.584-0.598-0.634-0.634-0.57

o3-0.42-0.609-0.689-0.6823-0.324-0.566-0.582-0.615-0.614-0.504

h4-0.066-0.024-0.034-0.0364-0.045-0.04-0.037-0.049-0.049-0.015

c50.2530.3880.4390.44250.2140.3780.4040.4250.4230.382

c6-0.437-0.529-0.472-0.4496-0.481-0.439-0.449-0.46-0.456-0.45

h70.1310.160.1460.13970.1440.1380.1380.1420.1410.137

h80.1060.1240.1030.09780.1230.0990.10.10.0990.103

h90.0340.040.0340.02890.0460.0320.0260.0260.0260.025

h100.0340.040.0330.028100.0460.0320.0260.0260.0260.025

h110.1310.160.1460.139110.1440.1380.1380.1420.1410.137

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate Mulliken Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate Mulliken Charges via DFT Methods at Optimized Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate AIM Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate AIM Charges via DFT Methods at Optimized Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate ESP Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate ESP Charges via DFT Methods at Optimized Geometry

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-0.2-0.514-0.332-0.2111-0.201-0.262-0.112-0.213-0.203-0.305

c20.0690.3420.1420.03420.0750.115-0.0050.2080.1650.038

c3-0.101-0.473-0.332-0.3763-0.144-0.304-0.427-0.604-0.548-0.053

h40.0910.2720.220.2340.110.1890.2320.2760.2740.164

h50.0910.2720.220.2350.110.1890.2320.2760.2740.164

c6-0.165-0.57-0.448-0.4746-0.217-0.402-0.507-0.65-0.684-0.469

h70.0720.2270.1810.1970.090.1620.1980.2360.2320.152

h80.0720.2270.1810.1980.090.1620.1980.2360.2320.152

h90.070.2180.1740.18690.0880.1520.1920.2350.2570.157

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-1.15-1.01-1.106-0.9981-1.122-1.023-0.838-0.857-0.857-1.124

c20.7370.6380.7660.64220.7530.7290.5530.5650.5650.838

c30.3260.1350.1860.16230.2260.1210.0790.080.080.104

h4-0.0140.0630.0290.04940.0160.0440.0620.0640.0640.047

h5-0.0140.0630.0290.04950.0160.0440.0620.0640.0640.047

c60.2430.0240.0950.03660.1480.027-0.027-0.028-0.0280.037

h7-0.0440.02900.0197-0.0140.0180.0360.0370.0370.017

h8-0.0440.02900.0198-0.0140.0180.0360.0370.0370.017

h9-0.0470.021-0.0060.0149-0.0170.0130.030.0310.0310.01

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-0.417-0.472-0.513-0.5141-0.381-0.477-0.481-0.507-0.507-0.463

c20.3550.3520.3750.36720.3060.360.3530.3750.3740.286

c3-0.075-0.07-0.0150.0133-0.088-0.054-0.021-0.009-0.0070.061

h40.0540.0750.0580.0540.0680.0650.0570.0530.0520.046

h50.0540.0750.0580.0550.0680.0650.0570.0530.0520.046

c6-0.123-0.177-0.128-0.1146-0.17-0.118-0.116-0.11-0.106-0.157

h70.050.0730.0560.05170.0670.0550.0520.050.0490.064

h80.050.0730.0560.05180.0670.0550.0520.050.0490.064

h90.050.0690.0520.04690.0640.0490.0470.0460.0450.052

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

MUL1-0.213-0.211-0.213-0.212-0.211

hf6311g20.0260.0340.0250.0290.033

3-0.371-0.376-0.372-0.373-0.375

40.2340.230.2370.2310.232

50.2370.230.2340.2350.23

6-0.496-0.474-0.496-0.487-0.478

70.2060.190.190.1870.187

80.190.190.2060.20.189

90.1880.1860.1880.190.194

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

AIM1-0.997-0.998-0.999-0.998-0.997

hf6311g20.6410.6420.6430.6430.641

30.1590.1620.1580.160.161

40.0510.0490.0490.0510.048

50.0480.0490.0520.0470.05

60.0290.0360.030.0320.035

70.0280.0190.0160.0150.014

80.0150.0190.030.0230.019

90.0170.0140.0140.0190.021

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

ESP1-0.511-0.514-0.511-0.512-0.511

hf6311g20.3580.3670.3570.3630.36

30.0090.0130.0090.0050.02

40.0570.050.0580.0560.051

50.0560.050.0570.0560.05

6-0.141-0.114-0.15-0.134-0.131

70.0680.0510.0550.0510.05

80.0530.0510.070.0630.053

90.0520.0460.0540.0530.058

MUL15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.112-0.112-0.111-0.112-0.113

2-0.019-0.005-0.019-0.013-0.007

3-0.421-0.427-0.421-0.423-0.426

40.2360.2320.2380.2330.233

50.2380.2320.2350.2360.232

6-0.523-0.507-0.522-0.516-0.509

70.2110.1980.1960.1930.192

80.1960.1980.2110.2060.197

90.1930.1920.1940.1970.201

AIM15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.837-0.838-0.839-0.839-0.837

20.5510.5530.5530.5530.551

30.0770.0790.0770.0780.079

40.0640.0620.0620.0640.061

50.0620.0620.0640.0610.063

6-0.033-0.027-0.032-0.031-0.028

70.0440.0360.0330.0310.031

80.0310.0360.0450.0350.035

90.0330.030.030.0390.037

ESP15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.476-0.481-0.476-0.478-0.477

20.3380.3530.3390.3440.342

3-0.015-0.021-0.017-0.023-0.006

40.0620.0570.0630.0610.056

50.0610.0570.0630.0620.055

6-0.156-0.116-0.163-0.146-0.137

70.0710.0520.060.0550.052

80.0580.0520.0740.0570.055

90.0570.0470.0580.0660.06

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Propionitrile Mulliken Charge via Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Propioniltrile AIM Charge via Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Proprionitrile ESP Charge via Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Proprionitrile Mulliken Charge via DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Proprionitrile AIM Charges via DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Propionitrile ESP Charge via DFT Method at Optimal Geometry

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Proprionitrile Mulliken Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Propionitrile AIM Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Proprionitrile ESP Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile Mulliken Charges via DFT Method at Varying Dihedral Angle

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile AIM Charges via DFT Methods at Varying Dihedral Angle

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile ESP Charges via DFT Method at Varying Dihedral Angle

Chart3

-0.525-0.724-0.782-0.78

0.9361.2391.3331.314

-0.867-1.155-1.228-1.215

-0.867-1.155-1.228-1.215

0.3370.4550.4820.48

0.3250.4420.470.469

0.3370.4550.4820.48

0.3250.4420.470.469

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea ESP Charge with Hartree-Fock Method at Optimal Geometry

urea

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419

c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254

n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445

n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445

h50.1960.3420.3730.34650.1980.310.3150.350.3430.232

h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295

h70.1960.3420.3730.34670.1980.310.3150.350.3430.232

h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17

c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817

n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116

n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116

h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38

h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409

h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38

h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667

c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118

n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11

n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11

h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449

h60.3250.4420.470.46960.3270.430.440.4640.4650.435

h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449

h80.3250.4420.470.46980.3270.430.440.4640.4650.435

45Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374

c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108

n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352

n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329

h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221

h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263

h70.1770.3130.3340.310.1850.2850.2870.3010.30.204

h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156

c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732

n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063

n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008

h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368

h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394

h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345

h80.2970.3740.3780.370.310.3640.3470.3520.3530.382

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592

c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936

n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029

n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892

h50.3620.4720.5030.4870.3530.4620.460.470.470.422

h60.350.4660.50.4850.3460.4610.4580.470.4710.423

h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361

h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371

90Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384

c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145

n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588

n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635

h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372

h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372

h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346

h80.1760.3270.3510.340.1830.3060.340.3670.3710.371

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97

c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336

n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935

n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841

h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379

h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374

h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325

h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685

c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119

n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016

n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101

h50.3440.4550.480.460.3470.4330.460.4350.4340.434

h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422

h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405

h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421

135degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372

c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102

n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36

n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36

h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237

h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262

h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259

h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159

c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737

n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066

n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041

h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377

h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393

h70.30.3780.3840.3750.3130.370.350.3560.3570.384

h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605

c21.0261.2371.3191.230.8321.071.0391.0981.0960.927

n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955

n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938

h50.3580.4640.4930.4730.3490.4510.4440.450.450.403

h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397

h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383

h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389

Mulliken- HF6311g

04590135

1-0.574-0.537-0.523-0.542

20.9810.8740.8160.862

3-0.923-0.854-0.839-0.845

4-0.923-0.821-0.841-0.841

50.3460.3290.3620.338

60.3730.3550.3540.351

70.3460.310.3310.345

80.3730.3450.340.333

AIM -HF6311g

04590135

1-1.123-1.107-1.109-1.111

21.7341.6261.6061.629

3-1.1-1.03-1.071-1.029

4-1.1-0.956-0.914-0.994

50.3830.3650.4020.375

60.4080.390.3940.387

70.3830.3360.3410.375

80.4080.370.3430.363

esp -HF6311g

04590135

1-0.78-0.729-0.747-0.736

21.3141.2491.2321.23

3-1.215-1.244-1.11-1.178

4-1.215-1.12-1.135-1.156

50.480.4870.460.473

60.4690.4850.4440.461

70.480.4290.4170.446

80.4690.4430.4380.461

Mulliken- blyp6311g

04590135

1-0.422-0.392-0.523-0.396

20.7030.5890.8160.578

3-0.795-0.728-0.839-0.72

4-0.795-0.706-0.841-0.722

50.3150.3030.3620.311

60.340.3270.3540.323

70.3150.2870.3310.319

80.340.3210.340.307

AIM -blyp6311g

04590135

1-0.979-0.963-1.109-0.967

21.4271.3481.6061.351

3-0.957-0.904-1.071-0.905

4-0.957-0.849-0.914-0.882

50.3520.3380.4020.348

60.3780.3630.3940.361

70.3520.3130.3410.35

80.3780.3470.3430.337

esp -blyp6311g

04590135

1-0.676-0.631-0.747-0.638

21.111.0581.2321.039

3-1.1-1.141-1.11-1.071

4-1.1-1.026-1.135-1.061

50.4510.460.460.444

60.440.4580.4440.433

70.4510.4050.4170.421

80.440.4180.4380.434

urea

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken Charge with Varying Dihedral via HF6311g

ethyl formate

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Urea AIM Charge (HF 6311g) with Varied Dihedral Angle

CN

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (HF6311g) with Varied Dihedral Angle

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea AIM Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea AIM Charge with DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Mulliken Charge with DFT Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea ESP Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143

o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-0.368-0.304

o3-0.267-0.692-0.699-0.6153-0.191-0.472-0.43-0.204-0.167-0.1

h40.0720.2330.2060.18240.0780.1520.170.1970.2060.134

c50.016-0.1030.009-0.0195-0.043-0.034-0.125-0.261-0.35-0.209

c6-0.183-0.613-0.458-0.4986-0.234-0.411-0.523-0.784-0.836-0.485

h70.0740.2260.1780.18670.0910.1580.1930.2370.2530.158

h80.070.2060.1590.17180.0880.1430.1810.2250.2170.141

h90.0730.2290.1890.18890.0940.1670.1990.2430.2790.183

h100.0730.2290.1890.188100.0940.1670.1990.2430.2790.183

h110.0740.2260.1780.186110.0910.1580.1930.2370.2530.158

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c11.61.4131.5031.46211.451.3041.211.2151.2151.55

o2-1.048-1.037-1.111-1.0842-0.997-1.003-0.938-0.949-0.949-1.136

o3-1.043-1.052-1.064-1.0743-0.944-0.902-0.887-0.889-0.889-1.051

h4-0.0320.0810.0770.0984-0.010.0790.0950.0990.0990.062

c50.5470.4350.4820.44850.4510.3750.3450.3390.340.435

c60.2460.0450.1090.04860.1530.04-0.019-0.019-0.0190.055

h7-0.0530.02-0.0050.0157-0.0230.0140.0320.0340.0340.007

h8-0.0580.005-0.0180.0028-0.0250.0070.0240.0260.0260.001

h9-0.0590.030.010.039-0.0210.0310.0480.0510.0510.03

h10-0.0590.030.010.0310-0.0210.0310.0480.0510.050.03

h11-0.0530.02-0.0050.01511-0.0230.0140.0320.0340.0330.007

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c10.6720.880.9910.99310.510.8130.8340.8960.8950.731

o2-0.438-0.629-0.697-0.6972-0.378-0.584-0.598-0.634-0.634-0.57

o3-0.42-0.609-0.689-0.6823-0.324-0.566-0.582-0.615-0.614-0.504

h4-0.066-0.024-0.034-0.0364-0.045-0.04-0.037-0.049-0.049-0.015

c50.2530.3880.4390.44250.2140.3780.4040.4250.4230.382

c6-0.437-0.529-0.472-0.4496-0.481-0.439-0.449-0.46-0.456-0.45

h70.1310.160.1460.13970.1440.1380.1380.1420.1410.137

h80.1060.1240.1030.09780.1230.0990.10.10.0990.103

h90.0340.040.0340.02890.0460.0320.0260.0260.0260.025

h100.0340.040.0330.028100.0460.0320.0260.0260.0260.025

h110.1310.160.1460.139110.1440.1380.1380.1420.1410.137

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate Mulliken Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate Mulliken Charges via DFT Methods at Optimized Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate AIM Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate AIM Charges via DFT Methods at Optimized Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Ethyl Formate ESP Charges via Hartree-Fock Methods at Optimized Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Ethyl Formate ESP Charges via DFT Methods at Optimized Geometry

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-0.2-0.514-0.332-0.2111-0.201-0.262-0.112-0.213-0.203-0.305

c20.0690.3420.1420.03420.0750.115-0.0050.2080.1650.038

c3-0.101-0.473-0.332-0.3763-0.144-0.304-0.427-0.604-0.548-0.053

h40.0910.2720.220.2340.110.1890.2320.2760.2740.164

h50.0910.2720.220.2350.110.1890.2320.2760.2740.164

c6-0.165-0.57-0.448-0.4746-0.217-0.402-0.507-0.65-0.684-0.469

h70.0720.2270.1810.1970.090.1620.1980.2360.2320.152

h80.0720.2270.1810.1980.090.1620.1980.2360.2320.152

h90.070.2180.1740.18690.0880.1520.1920.2350.2570.157

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-1.15-1.01-1.106-0.9981-1.122-1.023-0.838-0.857-0.857-1.124

c20.7370.6380.7660.64220.7530.7290.5530.5650.5650.838

c30.3260.1350.1860.16230.2260.1210.0790.080.080.104

h4-0.0140.0630.0290.04940.0160.0440.0620.0640.0640.047

h5-0.0140.0630.0290.04950.0160.0440.0620.0640.0640.047

c60.2430.0240.0950.03660.1480.027-0.027-0.028-0.0280.037

h7-0.0440.02900.0197-0.0140.0180.0360.0370.0370.017

h8-0.0440.02900.0198-0.0140.0180.0360.0370.0370.017

h9-0.0470.021-0.0060.0149-0.0170.0130.030.0310.0310.01

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

n1-0.417-0.472-0.513-0.5141-0.381-0.477-0.481-0.507-0.507-0.463

c20.3550.3520.3750.36720.3060.360.3530.3750.3740.286

c3-0.075-0.07-0.0150.0133-0.088-0.054-0.021-0.009-0.0070.061

h40.0540.0750.0580.0540.0680.0650.0570.0530.0520.046

h50.0540.0750.0580.0550.0680.0650.0570.0530.0520.046

c6-0.123-0.177-0.128-0.1146-0.17-0.118-0.116-0.11-0.106-0.157

h70.050.0730.0560.05170.0670.0550.0520.050.0490.064

h80.050.0730.0560.05180.0670.0550.0520.050.0490.064

h90.050.0690.0520.04690.0640.0490.0470.0460.0450.052

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

MUL1-0.213-0.211-0.213-0.212-0.211

hf6311g20.0260.0340.0250.0290.033

3-0.371-0.376-0.372-0.373-0.375

40.2340.230.2370.2310.232

50.2370.230.2340.2350.23

6-0.496-0.474-0.496-0.487-0.478

70.2060.190.190.1870.187

80.190.190.2060.20.189

90.1880.1860.1880.190.194

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

AIM1-0.997-0.998-0.999-0.998-0.997

hf6311g20.6410.6420.6430.6430.641

30.1590.1620.1580.160.161

40.0510.0490.0490.0510.048

50.0480.0490.0520.0470.05

60.0290.0360.030.0320.035

70.0280.0190.0160.0150.014

80.0150.0190.030.0230.019

90.0170.0140.0140.0190.021

15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees

ESP1-0.511-0.514-0.511-0.512-0.511

hf6311g20.3580.3670.3570.3630.36

30.0090.0130.0090.0050.02

40.0570.050.0580.0560.051

50.0560.050.0570.0560.05

6-0.141-0.114-0.15-0.134-0.131

70.0680.0510.0550.0510.05

80.0530.0510.070.0630.053

90.0520.0460.0540.0530.058

MUL15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.112-0.112-0.111-0.112-0.113

2-0.019-0.005-0.019-0.013-0.007

3-0.421-0.427-0.421-0.423-0.426

40.2360.2320.2380.2330.233

50.2380.2320.2350.2360.232

6-0.523-0.507-0.522-0.516-0.509

70.2110.1980.1960.1930.192

80.1960.1980.2110.2060.197

90.1930.1920.1940.1970.201

AIM15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.837-0.838-0.839-0.839-0.837

20.5510.5530.5530.5530.551

30.0770.0790.0770.0780.079

40.0640.0620.0620.0640.061

50.0620.0620.0640.0610.063

6-0.033-0.027-0.032-0.031-0.028

70.0440.0360.0330.0310.031

80.0310.0360.0450.0350.035

90.0330.030.030.0390.037

ESP15 Degrees60 Degree105 degree150 degree195 degree

blyp6311g1-0.476-0.481-0.476-0.478-0.477

20.3380.3530.3390.3440.342

3-0.015-0.021-0.017-0.023-0.006

40.0620.0570.0630.0610.056

50.0610.0570.0630.0620.055

6-0.156-0.116-0.163-0.146-0.137

70.0710.0520.060.0550.052

80.0580.0520.0740.0570.055

90.0570.0470.0580.0660.06

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Propionitrile Mulliken Charge via Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Propioniltrile AIM Charge via Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Proprionitrile ESP Charge via Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Proprionitrile Mulliken Charge via DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Proprionitrile AIM Charges via DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Propionitrile ESP Charge via DFT Method at Optimal Geometry

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Proprionitrile Mulliken Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Propionitrile AIM Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degrees

105 Degrees

150 Degrees

195 Degrees

Atom Number

Charge

Proprionitrile ESP Charges via Hartree-Fock Method at Varying Dihedral Angles

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile Mulliken Charges via DFT Method at Varying Dihedral Angle

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile AIM Charges via DFT Methods at Varying Dihedral Angle

00000

00000

00000

00000

00000

00000

00000

00000

00000

15 Degrees

60 Degree

105 degree

150 degree

195 degree

Atom Number

Charge

Proprionitrile ESP Charges via DFT Method at Varying Dihedral Angle

Basis Set Dependence MUL, AIM and ESP -- DFT MethodsUrea12345678

Chart4

-0.286-0.457-0.422-0.528-0.508-0.419

0.3090.6520.7030.6080.4950.254

-0.422-0.742-0.795-0.762-0.732-0.445

-0.422-0.742-0.795-0.762-0.732-0.445

0.1980.310.3150.350.3430.232

0.2130.3350.340.3710.3950.295

0.1980.310.3150.350.3430.232

0.2130.3350.340.3710.3950.295

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Mulliken Charge with DFT Method at Optimal Geometry

urea

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419

c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254

n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445

n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445

h50.1960.3420.3730.34650.1980.310.3150.350.3430.232

h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295

h70.1960.3420.3730.34670.1980.310.3150.350.3430.232

h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17

c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817

n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116

n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116

h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38

h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409

h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38

h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667

c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118

n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11

n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11

h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449

h60.3250.4420.470.46960.3270.430.440.4640.4650.435

h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449

h80.3250.4420.470.46980.3270.430.440.4640.4650.435

45Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374

c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108

n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352

n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329

h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221

h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263

h70.1770.3130.3340.310.1850.2850.2870.3010.30.204

h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156

c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732

n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063

n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008

h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368

h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394

h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345

h80.2970.3740.3780.370.310.3640.3470.3520.3530.382

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592

c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936

n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029

n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892

h50.3620.4720.5030.4870.3530.4620.460.470.470.422

h60.350.4660.50.4850.3460.4610.4580.470.4710.423

h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361

h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371

90Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384

c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145

n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588

n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635

h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372

h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372

h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346

h80.1760.3270.3510.340.1830.3060.340.3670.3710.371

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97

c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336

n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935

n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841

h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379

h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374

h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325

h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685

c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119

n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016

n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101

h50.3440.4550.480.460.3470.4330.460.4350.4340.434

h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422

h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405

h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421

135degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372

c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102

n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36

n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36

h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237

h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262

h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259

h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233

AIM

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159

c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737

n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066

n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041

h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377

h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393

h70.30.3780.3840.3750.3130.370.350.3560.3570.384

h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369

ESP

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605

c21.0261.2371.3191.230.8321.071.0391.0981.0960.927

n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955

n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938

h50.3580.4640.4930.4730.3490.4510.4440.450.450.403

h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397

h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383

h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389

Mulliken- HF6311g

04590135

1-0.574-0.537-0.523-0.542

20.9810.8740.8160.862

3-0.923-0.854-0.839-0.845

4-0.923-0.821-0.841-0.841

50.3460.3290.3620.338

60.3730.3550.3540.351

70.3460.310.3310.345

80.3730.3450.340.333

AIM -HF6311g

04590135

1-1.123-1.107-1.109-1.111

21.7341.6261.6061.629

3-1.1-1.03-1.071-1.029

4-1.1-0.956-0.914-0.994

50.3830.3650.4020.375

60.4080.390.3940.387

70.3830.3360.3410.375

80.4080.370.3430.363

esp -HF6311g

04590135

1-0.78-0.729-0.747-0.736

21.3141.2491.2321.23

3-1.215-1.244-1.11-1.178

4-1.215-1.12-1.135-1.156

50.480.4870.460.473

60.4690.4850.4440.461

70.480.4290.4170.446

80.4690.4430.4380.461

Mulliken- blyp6311g

04590135

1-0.422-0.392-0.523-0.396

20.7030.5890.8160.578

3-0.795-0.728-0.839-0.72

4-0.795-0.706-0.841-0.722

50.3150.3030.3620.311

60.340.3270.3540.323

70.3150.2870.3310.319

80.340.3210.340.307

AIM -blyp6311g

04590135

1-0.979-0.963-1.109-0.967

21.4271.3481.6061.351

3-0.957-0.904-1.071-0.905

4-0.957-0.849-0.914-0.882

50.3520.3380.4020.348

60.3780.3630.3940.361

70.3520.3130.3410.35

80.3780.3470.3430.337

esp -blyp6311g

04590135

1-0.676-0.631-0.747-0.638

21.111.0581.2321.039

3-1.1-1.141-1.11-1.071

4-1.1-1.026-1.135-1.061

50.4510.460.460.444

60.440.4580.4440.433

70.4510.4050.4170.421

80.440.4180.4380.434

urea

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken Charge with Varying Dihedral via HF6311g

ethyl formate

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Urea AIM Charge (HF 6311g) with Varied Dihedral Angle

CN

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (HF6311g) with Varied Dihedral Angle

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea Mulliken (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

0

45

90

135

Atom Number

Charge

Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea AIM Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea AIM Charge with DFT Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Mulliken Charge with DFT Method at Optimal Geometry

0000

0000

0000

0000

0000

0000

0000

0000

hfsto3g

hf321g

hf631g

hf6311g

Atom Number

Charge

Urea ESP Charge with Hartree-Fock Method at Optimal Geometry

000000

000000

000000

000000

000000

000000

000000

000000

blypsto3g

blyp631g

blyp6311g

blyp6311g+

blyp6311g++

blyp6311g++dp

Atom Number

Charge

Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry

0Degrees

Mulliken

hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp

c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143

o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-