GENERAL INFO

Title: asulam_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357680
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 1.740634
S1 O3 1.454067
S1 O2 1.450757
S1 N6 1.685806
O4 C15 1.430664
O4 C14 1.316281
O5 C14 1.207994
N6 C14 1.371486
N6 H19 1.014982
N7 C11 1.350698
N7 H20 1.006417
N7 H21 1.006265
C8 C10 1.395313
C8 C9 1.392571
C9 H16 1.081195
C9 C12 1.376387
C10 C13 1.374738
C10 H17 1.082592
C11 C12 1.406382
C11 C13 1.408456
C12 H25 1.082840
C13 H18 1.082780
C15 H23 1.088922
C15 H24 1.085507
C15 H22 1.088915

Solvation input

CPCM Dielectric -0.04764974Eh

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 -1119.59038441 Eh
Nuclear Repulsion 1190.59402815 Eh
Electronic Energy -2310.18441256 Eh
One Electron Energy -3899.81406710 Eh
Two Electron Energy 1589.62965454 Eh
Potential Energy -2235.32803924 Eh
Kinetic Energy 1115.73765482 Eh
Virial Ratio 2.00345308
Dispersion correction -0.011070818 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.49662 5.94692 -3.54969
y 10.04310 -7.55163 2.49147
z -0.20094 -0.38512 -0.58607
μ [Debye] 11.12344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.59038441 Eh
Final Single Point Energy -1119.60145523
CPCM Dielectric -0.04764974 Eh
Nuclear Repulsion 1190.59402815 Eh
Dispersion correction -0.011070818 Eh

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