GENERAL INFO

Title: captafol_trans_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400411
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 1.769371
Cl2 C17 1.773458
Cl3 C18 1.769305
Cl4 C18 1.767435
S5 N8 1.686141
S5 C17 1.820262
O6 C13 1.200394
O7 C14 1.200309
N8 C14 1.398119
N8 C13 1.398374
C9 C11 1.535805
C9 H19 1.092734
C9 C10 1.536157
C9 C13 1.507323
C10 H20 1.092805
C10 C12 1.535235
C10 C14 1.507338
C11 C15 1.499120
C11 H21 1.089145
C11 H22 1.094110
C12 C16 1.498633
C12 H24 1.089133
C12 H23 1.094196
C15 C16 1.330726
C15 H25 1.083000
C16 H26 1.082925
C17 C18 1.536106
C18 H27 1.089287

Solvation input

CPCM Dielectric -0.03141695Eh

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 -2830.79249276 Eh
Nuclear Repulsion 2184.33900322 Eh
Electronic Energy -5015.13149597 Eh
One Electron Energy -8248.37219589 Eh
Two Electron Energy 3233.24069992 Eh
Potential Energy -5655.87204787 Eh
Kinetic Energy 2825.07955512 Eh
Virial Ratio 2.00202222
Dispersion correction -0.015379394 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.58900 39.20620 -1.38280
y 0.88485 -1.36871 -0.48386
z -1.60771 0.17950 -1.42821
μ [Debye] 5.20046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79249276 Eh
Final Single Point Energy -2830.80787215
CPCM Dielectric -0.03141695 Eh
Nuclear Repulsion 2184.33900322 Eh
Dispersion correction -0.015379394 Eh

Report data Creative Commons License
This HTML file Creative Commons License