GENERAL INFO

Title: Azinphos-methyl_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387387
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12N3O3PS2
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 P3 2.078230
S1 C11 1.835620
S2 P3 1.910024
P3 O4 1.616194
P3 O5 1.597256
O4 C18 1.423288
O5 C19 1.427912
O6 C12 1.208056
N7 N8 1.346839
N7 C12 1.390821
N7 C11 1.437713
N8 N9 1.243168
N9 C13 1.383067
C10 C14 1.393951
C10 C12 1.453152
C10 C13 1.393256
C11 H20 1.088734
C11 H21 1.085457
C13 C15 1.396862
C14 H22 1.081445
C14 C16 1.378208
C15 C17 1.377086
C15 H23 1.081366
C16 H24 1.081505
C16 C17 1.398795
C17 H25 1.081786
C18 H26 1.087276
C18 H27 1.090117
C18 H28 1.092087
C19 H30 1.089215
C19 H31 1.086682
C19 H29 1.091604

Total SCF energy

Value Units
Total Energy -1916.09828517 Eh
Nuclear Repulsion 2023.56261286 Eh
Electronic Energy -3939.66089803 Eh
One Electron Energy -6659.31141499 Eh
Two Electron Energy 2719.65051696 Eh
Potential Energy -3827.01575252 Eh
Kinetic Energy 1910.91746735 Eh
Virial Ratio 2.00271117
Dispersion correction -0.018706955 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.50484 -7.57674 1.92810
y 3.95024 -3.87458 0.07567
z 7.78697 -6.88050 0.90647
μ [Debye] 5.41885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09828517 Eh
Final Single Point Energy -1916.11699213
Nuclear Repulsion 2023.56261286 Eh
Dispersion correction -0.018706955 Eh

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