GENERAL INFO

Title: probenazole_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400612
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 1.772775
S1 O3 1.452779
S1 O4 1.453326
S1 N5 1.657665
O2 C13 1.449422
O2 C8 1.294836
N5 C8 1.288040
C6 C7 1.383010
C6 C9 1.375614
C7 C10 1.382208
C7 C8 1.474902
C9 H16 1.081291
C9 C11 1.392849
C10 C12 1.390915
C10 H17 1.081277
C11 H18 1.081387
C11 C12 1.390634
C12 H19 1.081148
C13 H21 1.088661
C13 H20 1.091714
C13 C14 1.487990
C14 C15 1.325997
C14 H22 1.085030
C15 H24 1.083471
C15 H23 1.081645

Solvation input

CPCM Dielectric -0.03595316Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1065.13680377 Eh
Nuclear Repulsion 1108.33395085 Eh
Electronic Energy -2173.47075462 Eh
One Electron Energy -3658.04363622 Eh
Two Electron Energy 1484.57288160 Eh
Potential Energy -2126.63807827 Eh
Kinetic Energy 1061.50127450 Eh
Virial Ratio 2.00342489
Dispersion correction -0.009101347 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.67780 9.04133 -0.63647
y -9.78189 5.91708 -3.86481
z -1.44795 1.52588 0.07793
μ [Debye] 9.95786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.13680377 Eh
Final Single Point Energy -1065.14590512
CPCM Dielectric -0.03595316 Eh
Nuclear Repulsion 1108.33395085 Eh
Dispersion correction -0.009101347 Eh

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