GENERAL INFO

Title: captafol_trans_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400413
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 1.766150
Cl2 C17 1.767976
Cl3 C18 1.768912
Cl4 C18 1.763598
S5 N8 1.687418
S5 C17 1.823196
O6 C13 1.200248
O7 C14 1.201286
N8 C14 1.398698
N8 C13 1.401118
C9 C11 1.539022
C9 H19 1.092640
C9 C10 1.533898
C9 C13 1.503270
C10 C12 1.537923
C10 H20 1.091836
C10 C14 1.502014
C11 C15 1.498456
C11 H22 1.088584
C11 H21 1.095868
C12 H24 1.096135
C12 C16 1.498233
C12 H23 1.088631
C15 C16 1.329178
C15 H25 1.083029
C16 H26 1.082897
C17 C18 1.535522
C18 H27 1.088567

Solvation input

CPCM Dielectric -0.03274514Eh

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 -2830.79439352 Eh
Nuclear Repulsion 2186.91002223 Eh
Electronic Energy -5017.70441575 Eh
One Electron Energy -8252.36211943 Eh
Two Electron Energy 3234.65770368 Eh
Potential Energy -5655.85835931 Eh
Kinetic Energy 2825.06396579 Eh
Virial Ratio 2.00202842
Dispersion correction -0.016225862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.19627 37.77105 -2.42522
y 6.58339 -5.75404 0.82936
z 2.17904 -1.67185 0.50719
μ [Debye] 6.64122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79439352 Eh
Final Single Point Energy -2830.81061939
CPCM Dielectric -0.03274514 Eh
Nuclear Repulsion 2186.91002223 Eh
Dispersion correction -0.016225862 Eh

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