GENERAL INFO

Title: captafol_trans_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400429
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 1.768958
Cl2 C17 1.761279
Cl3 C18 1.772899
Cl4 C18 1.760104
S5 N8 1.678830
S5 C17 1.843811
O6 C13 1.197268
O7 C14 1.198156
N8 C14 1.402556
N8 C13 1.404003
C9 H19 1.097044
C9 C11 1.528138
C9 C10 1.532626
C9 C13 1.507162
C10 C12 1.537036
C10 H20 1.089738
C10 C14 1.505262
C11 C15 1.493535
C11 H22 1.091958
C11 H21 1.094138
C12 C16 1.495116
C12 H24 1.096596
C12 H23 1.090693
C15 C16 1.327483
C15 H25 1.084407
C16 H26 1.083860
C17 C18 1.532703
C18 H27 1.089379

Solvation input

CPCM Dielectric -0.02512870Eh

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 -2830.80134852 Eh
Nuclear Repulsion 2156.16578204 Eh
Electronic Energy -4986.96713056 Eh
One Electron Energy -8191.30424743 Eh
Two Electron Energy 3204.33711686 Eh
Potential Energy -5655.86979430 Eh
Kinetic Energy 2825.06844577 Eh
Virial Ratio 2.00202930
Dispersion correction -0.015014856 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -44.04866 42.29015 -1.75851
y 4.55513 -4.19400 0.36113
z -0.20526 -0.65034 -0.85560
μ [Debye] 5.05481

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80134852 Eh
Final Single Point Energy -2830.81636338
CPCM Dielectric -0.0251287 Eh
Nuclear Repulsion 2156.16578204 Eh
Dispersion correction -0.015014856 Eh

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