GENERAL INFO

Title: probenazole_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400619
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 1.775492
S1 O3 1.450172
S1 O4 1.450092
S1 N5 1.663316
O2 C13 1.432737
O2 C8 1.298141
N5 C8 1.285430
C6 C7 1.383429
C6 C9 1.375264
C7 C10 1.382139
C7 C8 1.474853
C9 H16 1.081724
C9 C11 1.392531
C10 C12 1.390933
C10 H17 1.081654
C11 C12 1.390620
C11 H18 1.081709
C12 H19 1.081612
C13 H20 1.093874
C13 H21 1.094044
C13 C14 1.486452
C14 H22 1.085220
C14 C15 1.325652
C15 H24 1.082140
C15 H23 1.082015

Solvation input

CPCM Dielectric -0.02986181Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1065.13815087 Eh
Nuclear Repulsion 1111.47889168 Eh
Electronic Energy -2176.61704255 Eh
One Electron Energy -3664.05104364 Eh
Two Electron Energy 1487.43400109 Eh
Potential Energy -2126.63094343 Eh
Kinetic Energy 1061.49279256 Eh
Virial Ratio 2.00343418
Dispersion correction -0.009311826 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.89739 9.08671 -0.81068
y -11.53536 8.11181 -3.42355
z -0.84624 0.55973 -0.28651
μ [Debye] 8.97222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.13815087 Eh
Final Single Point Energy -1065.14746269
CPCM Dielectric -0.02986181 Eh
Nuclear Repulsion 1111.47889168 Eh
Dispersion correction -0.009311826 Eh

Report data Creative Commons License
This HTML file Creative Commons License