GENERAL INFO

Title: captafol_trans_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400420
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 1.769115
Cl2 C17 1.763447
Cl3 C18 1.763416
Cl4 C18 1.769786
S5 N8 1.687294
S5 C17 1.824361
O6 C13 1.200354
O7 C14 1.201469
N8 C14 1.395922
N8 C13 1.398867
C9 C11 1.540117
C9 H19 1.091683
C9 C10 1.535444
C9 C13 1.506363
C10 H20 1.093167
C10 C12 1.533308
C10 C14 1.507482
C11 C15 1.498649
C11 H21 1.089391
C11 H22 1.093915
C12 H24 1.089051
C12 H23 1.094225
C12 C16 1.499117
C15 C16 1.330703
C15 H25 1.082944
C16 H26 1.082885
C17 C18 1.535808
C18 H27 1.088187

Solvation input

CPCM Dielectric -0.03157632Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2830.79540280 Eh
Nuclear Repulsion 2181.64535130 Eh
Electronic Energy -5012.44075410 Eh
One Electron Energy -8242.35652504 Eh
Two Electron Energy 3229.91577093 Eh
Potential Energy -5655.86596658 Eh
Kinetic Energy 2825.07056378 Eh
Virial Ratio 2.00202644
Dispersion correction -0.015863821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.15286 40.85634 -2.29653
y 6.49036 -5.85382 0.63654
z -2.67504 1.17299 -1.50205
μ [Debye] 7.16019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.7954028 Eh
Final Single Point Energy -2830.81126662
CPCM Dielectric -0.03157632 Eh
Nuclear Repulsion 2181.6453513 Eh
Dispersion correction -0.015863821 Eh

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