GENERAL INFO

Title: captafol_trans_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400421
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 1.762453
Cl2 C17 1.768072
Cl3 C18 1.759918
Cl4 C18 1.773094
S5 N8 1.681400
S5 C17 1.842365
O6 C13 1.198267
O7 C14 1.198586
N8 C14 1.399471
N8 C13 1.398657
C9 C11 1.538209
C9 H19 1.092210
C9 C10 1.535111
C9 C13 1.504312
C10 C12 1.539578
C10 H20 1.092880
C10 C14 1.505402
C11 C15 1.498782
C11 H21 1.096144
C11 H22 1.088927
C12 H24 1.095733
C12 C16 1.498757
C12 H23 1.088738
C15 C16 1.329402
C15 H25 1.083236
C16 H26 1.083244
C17 C18 1.533369
C18 H27 1.089545

Solvation input

CPCM Dielectric -0.02545994Eh

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 -2830.80185522 Eh
Nuclear Repulsion 2175.96419450 Eh
Electronic Energy -5006.76604972 Eh
One Electron Energy -8230.91958861 Eh
Two Electron Energy 3224.15353889 Eh
Potential Energy -5655.87738966 Eh
Kinetic Energy 2825.07553444 Eh
Virial Ratio 2.00202696
Dispersion correction -0.015656224 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.45018 38.59922 -1.85096
y 5.60114 -4.86889 0.73225
z 0.43325 -0.22478 0.20847
μ [Debye] 5.08722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80185522 Eh
Final Single Point Energy -2830.81751144
CPCM Dielectric -0.02545994 Eh
Nuclear Repulsion 2175.9641945 Eh
Dispersion correction -0.015656224 Eh

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