GENERAL INFO

Title: probenazole_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400627
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 O3 1.441922
S1 C6 1.787607
S1 O4 1.442107
S1 N5 1.678337
O2 C8 1.307317
O2 C13 1.438721
N5 C8 1.277475
C6 C7 1.381208
C6 C9 1.375749
C7 C10 1.382697
C7 C8 1.476000
C9 H16 1.081256
C9 C11 1.391503
C10 C12 1.389260
C10 H17 1.081413
C11 C12 1.390634
C11 H18 1.081582
C12 H19 1.081437
C13 H21 1.093571
C13 H20 1.092289
C13 C14 1.488295
C14 H22 1.084807
C14 C15 1.324614
C15 H24 1.082896
C15 H23 1.080962

Total SCF energy

Value Units
Total Energy -1065.11883884 Eh
Nuclear Repulsion 1104.24348564 Eh
Electronic Energy -2169.36232448 Eh
One Electron Energy -3649.37282230 Eh
Two Electron Energy 1480.01049782 Eh
Potential Energy -2126.64813955 Eh
Kinetic Energy 1061.52930071 Eh
Virial Ratio 2.00338148
Dispersion correction -0.009007065 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.53479 9.93425 -0.60054
y -10.51945 8.03638 -2.48307
z 0.00257 -0.13985 -0.13727
μ [Debye] 6.50280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.11883884 Eh
Final Single Point Energy -1065.12784591
Nuclear Repulsion 1104.24348564 Eh
Dispersion correction -0.009007065 Eh

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