GENERAL INFO

Title: Azinphos-methyl_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387379
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 2.080199
S1 C11 1.828741
S2 P3 1.909502
P3 O5 1.595016
P3 O4 1.614287
O4 C18 1.422689
O5 C19 1.426492
O6 C12 1.207762
N7 C12 1.393786
N7 N8 1.345809
N7 C11 1.441947
N8 N9 1.243720
N9 C13 1.384498
C10 C13 1.392736
C10 C12 1.455342
C10 C14 1.393657
C11 H20 1.088933
C11 H21 1.084809
C13 C15 1.396630
C14 C16 1.378544
C14 H22 1.081248
C15 C17 1.377375
C15 H23 1.081441
C16 H24 1.081566
C16 C17 1.398432
C17 H25 1.081744
C18 H27 1.090635
C18 H28 1.092324
C18 H26 1.087692
C19 H29 1.091581
C19 H30 1.088734
C19 H31 1.086531

Total SCF energy

Value Units
Total Energy -1916.09919474 Eh
Nuclear Repulsion 2002.45633092 Eh
Electronic Energy -3918.55552566 Eh
One Electron Energy -6617.08938324 Eh
Two Electron Energy 2698.53385758 Eh
Potential Energy -3827.00478892 Eh
Kinetic Energy 1910.90559418 Eh
Virial Ratio 2.00271787
Dispersion correction -0.018080152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.19253 -6.36940 1.82312
y 10.29413 -9.32278 0.97135
z 3.93239 -3.19722 0.73518
μ [Debye] 5.57332

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09919474 Eh
Final Single Point Energy -1916.11727489
Nuclear Repulsion 2002.45633092 Eh
Dispersion correction -0.018080152 Eh

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