GENERAL INFO

Title: captafol_trans_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400419
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 1.763537
Cl2 C17 1.767469
Cl3 C18 1.769233
Cl4 C18 1.762941
S5 N8 1.684781
S5 C17 1.824747
O6 C13 1.200749
O7 C14 1.198892
N8 C14 1.405636
N8 C13 1.401306
C9 C11 1.539733
C9 H19 1.088967
C9 C10 1.532981
C9 C13 1.503603
C10 H20 1.096870
C10 C12 1.522434
C10 C14 1.504596
C11 H21 1.096550
C11 H22 1.090648
C11 C15 1.494124
C12 H24 1.092654
C12 H23 1.091701
C12 C16 1.492130
C15 H25 1.083906
C15 C16 1.327476
C16 H26 1.084263
C17 C18 1.535493
C18 H27 1.088147

Solvation input

CPCM Dielectric -0.03124011Eh

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 -2830.79395873 Eh
Nuclear Repulsion 2167.03434925 Eh
Electronic Energy -4997.82830798 Eh
One Electron Energy -8212.77453418 Eh
Two Electron Energy 3214.94622620 Eh
Potential Energy -5655.86543127 Eh
Kinetic Energy 2825.07147254 Eh
Virial Ratio 2.00202561
Dispersion correction -0.015595426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -44.50085 42.18525 -2.31560
y -0.15318 -0.71634 -0.86952
z 0.23004 -1.04153 -0.81149
μ [Debye] 6.61677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79395873 Eh
Final Single Point Energy -2830.80955416
CPCM Dielectric -0.03124011 Eh
Nuclear Repulsion 2167.03434925 Eh
Dispersion correction -0.015595426 Eh

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