GENERAL INFO

Title: probenazole_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400617
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 1.776049
S1 O3 1.450715
S1 O4 1.450946
S1 N5 1.660201
O2 C13 1.448301
O2 C8 1.295536
N5 C8 1.286093
C6 C7 1.383098
C6 C9 1.375801
C7 C10 1.382322
C7 C8 1.476007
C9 H16 1.081644
C9 C11 1.392701
C10 C12 1.390743
C10 H17 1.081656
C11 H18 1.081797
C11 C12 1.390629
C12 H19 1.081564
C13 H21 1.089298
C13 H20 1.092329
C13 C14 1.488165
C14 C15 1.325840
C14 H22 1.085447
C15 H24 1.083786
C15 H23 1.082025

Solvation input

CPCM Dielectric -0.02970705Eh

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 -1065.13606066 Eh
Nuclear Repulsion 1108.20781163 Eh
Electronic Energy -2173.34387229 Eh
One Electron Energy -3657.75134154 Eh
Two Electron Energy 1484.40746924 Eh
Potential Energy -2126.63667114 Eh
Kinetic Energy 1061.50061048 Eh
Virial Ratio 2.00342482
Dispersion correction -0.009103756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.66577 9.05918 -0.60659
y -9.77116 6.12933 -3.64183
z -1.45019 1.51013 0.05993
μ [Debye] 9.38557

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.13606066 Eh
Final Single Point Energy -1065.14516442
CPCM Dielectric -0.02970705 Eh
Nuclear Repulsion 1108.20781163 Eh
Dispersion correction -0.009103756 Eh

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