GENERAL INFO

Title: asulam_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357681
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10N2O4S
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 C8 1.740585
S1 O3 1.454091
S1 O2 1.450849
S1 N6 1.685256
O4 C15 1.430625
O4 C14 1.316338
O5 C14 1.207985
N6 C14 1.371289
N6 H19 1.014950
N7 C11 1.350158
N7 H21 1.006292
N7 H20 1.006134
C8 C9 1.395501
C8 C10 1.392632
C9 C12 1.374610
C9 H16 1.082565
C10 H17 1.081200
C10 C13 1.376441
C11 C13 1.406474
C11 C12 1.408573
C12 H25 1.082827
C13 H18 1.082824
C15 H23 1.088931
C15 H24 1.085487
C15 H22 1.088903

Solvation input

CPCM Dielectric -0.04727562Eh

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 -1119.59042838 Eh
Nuclear Repulsion 1189.30290313 Eh
Electronic Energy -2308.89333152 Eh
One Electron Energy -3897.30466573 Eh
Two Electron Energy 1588.41133421 Eh
Potential Energy -2235.32806409 Eh
Kinetic Energy 1115.73763570 Eh
Virial Ratio 2.00345313
Dispersion correction -0.011002826 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.68938 5.89922 -3.79017
y 9.36418 -7.41504 1.94914
z 0.13101 -0.47298 -0.34197
μ [Debye] 10.86792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.59042838 Eh
Final Single Point Energy -1119.60143121
CPCM Dielectric -0.04727562 Eh
Nuclear Repulsion 1189.30290313 Eh
Dispersion correction -0.011002826 Eh

Report data Creative Commons License
This HTML file Creative Commons License