GENERAL INFO

Title: probenazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400628
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 1.786026
S1 O3 1.441935
S1 O4 1.441766
S1 N5 1.677762
O2 C8 1.311102
O2 C13 1.426574
N5 C8 1.275658
C6 C7 1.381120
C6 C9 1.375737
C7 C10 1.382697
C7 C8 1.475985
C9 H16 1.081380
C9 C11 1.391275
C10 C12 1.389416
C10 H17 1.081453
C11 H18 1.081663
C11 C12 1.390784
C12 H19 1.081481
C13 H20 1.091802
C13 H21 1.093053
C13 C14 1.492712
C14 H22 1.085067
C14 C15 1.323290
C15 H24 1.081693
C15 H23 1.080395

Total SCF energy

Value Units
Total Energy -1065.11715108 Eh
Nuclear Repulsion 1129.49359148 Eh
Electronic Energy -2194.61074256 Eh
One Electron Energy -3699.93726132 Eh
Two Electron Energy 1505.32651876 Eh
Potential Energy -2126.64738529 Eh
Kinetic Energy 1061.53023420 Eh
Virial Ratio 2.00337901
Dispersion correction -0.010006160 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.26628 6.96456 -0.30172
y -9.31962 6.89918 -2.42044
z -2.10118 2.18516 0.08398
μ [Debye] 6.20357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.11715108 Eh
Final Single Point Energy -1065.12715724
Nuclear Repulsion 1129.49359148 Eh
Dispersion correction -0.010006160 Eh

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