GENERAL INFO

Title: probenazole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400618
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 1.775459
S1 O3 1.449440
S1 O4 1.449791
S1 N5 1.663225
O2 C13 1.447588
O2 C8 1.297026
N5 C8 1.285794
C6 C7 1.382188
C6 C9 1.375333
C7 C10 1.381916
C7 C8 1.475398
C9 H16 1.081488
C9 C11 1.392405
C10 C12 1.390644
C10 H17 1.081540
C11 C12 1.390512
C11 H18 1.081635
C12 H19 1.081469
C13 H20 1.091560
C13 H21 1.091809
C13 C14 1.488159
C14 H22 1.085474
C14 C15 1.325643
C15 H24 1.083664
C15 H23 1.082325

Solvation input

CPCM Dielectric -0.02958411Eh

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 -1065.13738170 Eh
Nuclear Repulsion 1104.33103901 Eh
Electronic Energy -2169.46842072 Eh
One Electron Energy -3649.91500054 Eh
Two Electron Energy 1480.44657983 Eh
Potential Energy -2126.64410998 Eh
Kinetic Energy 1061.50672828 Eh
Virial Ratio 2.00342028
Dispersion correction -0.009026661 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.73601 9.88073 -0.85528
y -10.81524 7.24778 -3.56746
z -1.61928 1.17650 -0.44278
μ [Debye] 9.39239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.1373817 Eh
Final Single Point Energy -1065.14640836
CPCM Dielectric -0.02958411 Eh
Nuclear Repulsion 1104.33103901 Eh
Dispersion correction -0.009026661 Eh

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