GENERAL INFO

Title: probenazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400616
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 1.772808
S1 O3 1.452168
S1 O4 1.452798
S1 N5 1.657729
O2 C8 1.297024
O2 C13 1.449888
N5 C8 1.288054
C6 C7 1.383380
C6 C9 1.375344
C7 C10 1.382178
C7 C8 1.474705
C9 H16 1.081382
C9 C11 1.392685
C10 C12 1.391114
C10 H17 1.081306
C11 H18 1.081400
C11 C12 1.390650
C12 H19 1.081183
C13 H20 1.087694
C13 C14 1.490525
C13 H21 1.091460
C14 H22 1.084289
C14 C15 1.326444
C15 H24 1.083431
C15 H23 1.081958

Solvation input

CPCM Dielectric -0.03512552Eh

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 -1065.13784616 Eh
Nuclear Repulsion 1116.00610241 Eh
Electronic Energy -2181.14394857 Eh
One Electron Energy -3673.41811709 Eh
Two Electron Energy 1492.27416852 Eh
Potential Energy -2126.63956152 Eh
Kinetic Energy 1061.50171537 Eh
Virial Ratio 2.00342546
Dispersion correction -0.009406951 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.93907 8.53994 -0.39914
y -9.27563 5.44421 -3.83142
z -1.26812 1.44440 0.17628
μ [Debye] 9.80165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.13784616 Eh
Final Single Point Energy -1065.14725311
CPCM Dielectric -0.03512552 Eh
Nuclear Repulsion 1116.00610241 Eh
Dispersion correction -0.009406951 Eh

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