GENERAL INFO

Title: captafol_cis_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400445
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 1.778366
Cl2 C17 1.760242
Cl3 C18 1.762527
Cl4 C18 1.773793
S5 N8 1.682958
S5 C17 1.832296
O6 C13 1.200766
O7 C14 1.200801
N8 C14 1.396403
N8 C13 1.395851
C9 H19 1.092247
C9 C11 1.537391
C9 C10 1.536168
C9 C13 1.507096
C10 H20 1.092491
C10 C12 1.536826
C10 C14 1.507177
C11 C15 1.499071
C11 H22 1.094103
C11 H21 1.089172
C12 H24 1.089201
C12 C16 1.498721
C12 H23 1.094109
C15 C16 1.330892
C15 H25 1.082971
C16 H26 1.082969
C17 C18 1.536910
C18 H27 1.089542

Solvation input

CPCM Dielectric -0.03179557Eh

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 -2830.79210362 Eh
Nuclear Repulsion 2189.02001538 Eh
Electronic Energy -5019.81211900 Eh
One Electron Energy -8257.80752851 Eh
Two Electron Energy 3237.99540952 Eh
Potential Energy -5655.87070365 Eh
Kinetic Energy 2825.07860003 Eh
Virial Ratio 2.00202242
Dispersion correction -0.015587246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.18499 -38.75425 1.43075
y 2.26017 -2.52023 -0.26006
z 1.58739 -0.21452 1.37287
μ [Debye] 5.08324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79210362 Eh
Final Single Point Energy -2830.80769086
CPCM Dielectric -0.03179557 Eh
Nuclear Repulsion 2189.02001538 Eh
Dispersion correction -0.015587246 Eh

Report data Creative Commons License
This HTML file Creative Commons License