GENERAL INFO

Title: asulam_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357678
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 1.740042
S1 O2 1.450066
S1 N6 1.683266
S1 O3 1.453208
O4 C15 1.431028
O4 C14 1.320726
O5 C14 1.207973
N6 C14 1.370168
N6 H19 1.015470
N7 C11 1.349978
N7 H21 1.006254
N7 H20 1.006129
C8 C9 1.395504
C8 C10 1.392879
C9 C12 1.374656
C9 H16 1.082381
C10 H17 1.081017
C10 C13 1.376250
C11 C13 1.406447
C11 C12 1.408566
C12 H25 1.082784
C13 H18 1.082776
C15 H23 1.089292
C15 H24 1.089151
C15 H22 1.085720

Solvation input

CPCM Dielectric -0.04990924Eh

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 -1119.59205775 Eh
Nuclear Repulsion 1176.86587527 Eh
Electronic Energy -2296.45793302 Eh
One Electron Energy -3873.07553535 Eh
Two Electron Energy 1576.61760234 Eh
Potential Energy -2235.32547616 Eh
Kinetic Energy 1115.73341841 Eh
Virial Ratio 2.00345839
Dispersion correction -0.010343469 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.36682 4.12886 -2.23795
y 10.71599 -7.87168 2.84431
z -3.69268 1.38592 -2.30676
μ [Debye] 10.90894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.59205775 Eh
Final Single Point Energy -1119.60240122
CPCM Dielectric -0.04990924 Eh
Nuclear Repulsion 1176.86587527 Eh
Dispersion correction -0.010343469 Eh

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