GENERAL INFO

Title: captafol_cis_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400457
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 1.762270
Cl2 C17 1.767892
Cl3 C18 1.769666
Cl4 C18 1.762687
S5 N8 1.685477
S5 C17 1.827762
O6 C13 1.200084
O7 C14 1.197996
N8 C13 1.397326
N8 C14 1.402311
C9 H19 1.092933
C9 C10 1.534384
C9 C11 1.538558
C9 C13 1.503312
C10 C12 1.537951
C10 H20 1.092486
C10 C14 1.504917
C11 C15 1.498876
C11 H22 1.088812
C11 H21 1.095784
C12 H23 1.088906
C12 H24 1.095862
C12 C16 1.499286
C15 H25 1.083263
C15 C16 1.329360
C16 H26 1.083225
C17 C18 1.537724
C18 H27 1.087897

Solvation input

CPCM Dielectric -0.02594011Eh

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 -2830.80370487 Eh
Nuclear Repulsion 2158.52681686 Eh
Electronic Energy -4989.33052173 Eh
One Electron Energy -8195.76641335 Eh
Two Electron Energy 3206.43589162 Eh
Potential Energy -5655.87576031 Eh
Kinetic Energy 2825.07205544 Eh
Virial Ratio 2.00202885
Dispersion correction -0.015479987 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.28390 -42.88471 2.39920
y 0.98946 -1.83098 -0.84152
z -2.82922 2.93159 0.10238
μ [Debye] 6.46775

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80370487 Eh
Final Single Point Energy -2830.81918486
CPCM Dielectric -0.02594011 Eh
Nuclear Repulsion 2158.52681686 Eh
Dispersion correction -0.015479987 Eh

Report data Creative Commons License
This HTML file Creative Commons License