GENERAL INFO

Title: probenazole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400615
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9NO3S
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
S1 C6 1.773266
S1 O4 1.452258
S1 O3 1.453171
S1 N5 1.658753
O2 C8 1.297323
O2 C13 1.447536
N5 C8 1.287380
C6 C7 1.382792
C6 C9 1.375369
C7 C10 1.382024
C7 C8 1.474380
C9 H16 1.081442
C9 C11 1.392884
C10 C12 1.390815
C10 H17 1.081292
C11 H18 1.081315
C11 C12 1.390599
C12 H19 1.081163
C13 C14 1.490181
C13 H21 1.089189
C13 H20 1.090450
C14 C15 1.325451
C14 H22 1.085075
C15 H24 1.083243
C15 H23 1.081878

Solvation input

CPCM Dielectric -0.03695466Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1065.13796480 Eh
Nuclear Repulsion 1121.81403886 Eh
Electronic Energy -2186.95200366 Eh
One Electron Energy -3685.25799381 Eh
Two Electron Energy 1498.30599015 Eh
Potential Energy -2126.64116861 Eh
Kinetic Energy 1061.50320381 Eh
Virial Ratio 2.00342416
Dispersion correction -0.009627176 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.69262 7.47884 -0.21378
y -7.71382 3.86776 -3.84606
z 2.11016 -1.99775 0.11241
μ [Debye] 9.79516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.1379648 Eh
Final Single Point Energy -1065.14759198
CPCM Dielectric -0.03695466 Eh
Nuclear Repulsion 1121.81403886 Eh
Dispersion correction -0.009627176 Eh

Report data Creative Commons License
This HTML file Creative Commons License