GENERAL INFO

Title: captafol_trans_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400428
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.763974
Cl2 C17 1.767678
Cl3 C18 1.759795
Cl4 C18 1.772723
S5 N8 1.683252
S5 C17 1.834514
O6 C13 1.198486
O7 C14 1.198732
N8 C14 1.397787
N8 C13 1.397583
C9 C11 1.536956
C9 H19 1.093015
C9 C10 1.535702
C9 C13 1.508736
C10 H20 1.092719
C10 C12 1.537880
C10 C14 1.509209
C11 C15 1.498812
C11 H21 1.089849
C11 H22 1.094935
C12 H24 1.089869
C12 C16 1.499056
C12 H23 1.094877
C15 C16 1.330746
C15 H25 1.083883
C16 H26 1.083673
C17 C18 1.535199
C18 H27 1.089165

Solvation input

CPCM Dielectric -0.02558416Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2830.80294937 Eh
Nuclear Repulsion 2207.13160198 Eh
Electronic Energy -5037.93455135 Eh
One Electron Energy -8293.89864719 Eh
Two Electron Energy 3255.96409585 Eh
Potential Energy -5655.87226616 Eh
Kinetic Energy 2825.06931679 Eh
Virial Ratio 2.00202955
Dispersion correction -0.016305218 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -38.26418 36.25061 -2.01357
y 4.12657 -3.46597 0.66060
z -1.90941 1.73903 -0.17038
μ [Debye] 5.40388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80294937 Eh
Final Single Point Energy -2830.81925459
CPCM Dielectric -0.02558416 Eh
Nuclear Repulsion 2207.13160198 Eh
Dispersion correction -0.016305218 Eh

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