GENERAL INFO

Title: acibenzolarS-methyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400651
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6N2OS2
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 C7 1.704966
S1 N5 1.713662
S2 C12 1.767056
S2 C13 1.804872
O3 C12 1.206162
N4 C8 1.375682
N4 N5 1.248371
C6 C12 1.478671
C6 C9 1.384817
C6 C7 1.399319
C7 C8 1.397805
C8 C10 1.393534
C9 H14 1.082478
C9 C11 1.397972
C10 H15 1.081325
C10 C11 1.378021
C11 H16 1.080860
C13 H19 1.086672
C13 H17 1.087584
C13 H18 1.086676

Total SCF energy

Value Units
Total Energy -1289.61212736 Eh
Nuclear Repulsion 949.95689780 Eh
Electronic Energy -2239.56902516 Eh
One Electron Energy -3656.50655637 Eh
Two Electron Energy 1416.93753122 Eh
Potential Energy -2575.92500700 Eh
Kinetic Energy 1286.31287965 Eh
Virial Ratio 2.00256489
Dispersion correction -0.006439197 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.01961 -8.52416 1.49545
y -5.11136 3.93847 -1.17290
z 0.00079 -0.00070 0.00009
μ [Debye] 4.83080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1289.61212736 Eh
Final Single Point Energy -1289.61856656
Nuclear Repulsion 949.9568978 Eh
Dispersion correction -0.006439197 Eh

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