GENERAL INFO

Title: probenazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400623
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 1.776056
S1 O3 1.450166
S1 O4 1.450428
S1 N5 1.660438
O2 C8 1.297467
O2 C13 1.448858
N5 C8 1.286167
C6 C7 1.383495
C6 C9 1.375509
C7 C10 1.382314
C7 C8 1.475709
C9 H16 1.081721
C9 C11 1.392540
C10 C12 1.390936
C10 H17 1.081677
C11 H18 1.081810
C11 C12 1.390629
C12 H19 1.081592
C13 H20 1.088175
C13 C14 1.490743
C13 H21 1.092143
C14 H22 1.084700
C14 C15 1.326322
C15 H24 1.083767
C15 H23 1.082327

Solvation input

CPCM Dielectric -0.02892269Eh

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 -1065.13726654 Eh
Nuclear Repulsion 1116.17159078 Eh
Electronic Energy -2181.30885731 Eh
One Electron Energy -3673.70205459 Eh
Two Electron Energy 1492.39319728 Eh
Potential Energy -2126.63933808 Eh
Kinetic Energy 1061.50207154 Eh
Virial Ratio 2.00342458
Dispersion correction -0.009413346 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.89397 8.52832 -0.36565
y -9.23480 5.63819 -3.59661
z -1.24866 1.41109 0.16243
μ [Debye] 9.19824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.13726654 Eh
Final Single Point Energy -1065.14667988
CPCM Dielectric -0.02892269 Eh
Nuclear Repulsion 1116.17159078 Eh
Dispersion correction -0.009413346 Eh

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