GENERAL INFO

Title: captafol_cis_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400465
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 1.763271
Cl2 C17 1.767984
Cl3 C18 1.769144
Cl4 C18 1.764065
S5 N8 1.683265
S5 C17 1.828166
O6 C13 1.199201
O7 C14 1.196405
N8 C14 1.406137
N8 C13 1.401864
C9 H19 1.088807
C9 C10 1.533017
C9 C11 1.547063
C9 C13 1.504914
C10 H20 1.097193
C10 C12 1.516710
C10 C14 1.507193
C11 C15 1.492825
C11 H22 1.091762
C11 H21 1.095725
C12 H23 1.093985
C12 H24 1.092488
C12 C16 1.492154
C15 H25 1.084687
C15 C16 1.327219
C16 H26 1.084132
C17 C18 1.537332
C18 H27 1.088378

Solvation input

CPCM Dielectric -0.02541385Eh

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 -2830.80295924 Eh
Nuclear Repulsion 2169.26289874 Eh
Electronic Energy -5000.06585798 Eh
One Electron Energy -8217.38154765 Eh
Two Electron Energy 3217.31568967 Eh
Potential Energy -5655.87337314 Eh
Kinetic Energy 2825.07041391 Eh
Virial Ratio 2.00202917
Dispersion correction -0.015647528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.29286 -42.00148 2.29138
y -0.06328 -0.75102 -0.81430
z 0.08322 0.70667 0.78989
μ [Debye] 6.49897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80295924 Eh
Final Single Point Energy -2830.81860677
CPCM Dielectric -0.02541385 Eh
Nuclear Repulsion 2169.26289874 Eh
Dispersion correction -0.015647528 Eh

Report data Creative Commons License
This HTML file Creative Commons License