GENERAL INFO

Title: asulam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357687
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 O3 1.447325
S1 O2 1.442271
S1 N6 1.692539
S1 C8 1.754727
O4 C15 1.420009
O4 C14 1.325139
O5 C14 1.199459
N6 C14 1.375363
N6 H19 1.010338
N7 C11 1.366484
N7 H21 1.003956
N7 H20 1.003905
C8 C9 1.390039
C8 C10 1.387791
C9 C12 1.377357
C9 H16 1.081819
C10 H17 1.080738
C10 C13 1.378905
C11 C13 1.400500
C11 C12 1.402305
C12 H25 1.083072
C13 H18 1.083108
C15 H23 1.089496
C15 H24 1.086127
C15 H22 1.089763

Total SCF energy

Value Units
Total Energy -1119.56438514 Eh
Nuclear Repulsion 1187.92642363 Eh
Electronic Energy -2307.49080877 Eh
One Electron Energy -3893.85230401 Eh
Two Electron Energy 1586.36149524 Eh
Potential Energy -2235.36963044 Eh
Kinetic Energy 1115.80524530 Eh
Virial Ratio 2.00336899
Dispersion correction -0.010941107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.54897 7.03603 -2.51294
y 9.21983 -7.97759 1.24225
z 0.32359 -0.40838 -0.08478
μ [Debye] 7.12849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.56438514 Eh
Final Single Point Energy -1119.57532625
Nuclear Repulsion 1187.92642363 Eh
Dispersion correction -0.010941107 Eh

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