GENERAL INFO

Title: Azinphos-methyl_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387391
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 C11 1.819685
S1 P3 2.107242
S2 P3 1.906958
P3 O5 1.594370
P3 O4 1.607945
O4 C18 1.423885
O5 C19 1.422843
O6 C12 1.208657
N7 N8 1.346838
N7 C12 1.390131
N7 C11 1.440466
N8 N9 1.243117
N9 C13 1.383383
C10 C14 1.393998
C10 C12 1.452984
C10 C13 1.393925
C11 H20 1.087671
C11 H21 1.089089
C13 C15 1.396960
C14 C16 1.377792
C14 H22 1.081379
C15 C17 1.376757
C15 H23 1.081386
C16 C17 1.398884
C16 H24 1.081473
C17 H25 1.081688
C18 H26 1.091764
C18 H27 1.087002
C18 H28 1.090066
C19 H30 1.087233
C19 H29 1.092012
C19 H31 1.089798

Total SCF energy

Value Units
Total Energy -1916.09852062 Eh
Nuclear Repulsion 1963.54051888 Eh
Electronic Energy -3879.63903950 Eh
One Electron Energy -6539.51406578 Eh
Two Electron Energy 2659.87502628 Eh
Potential Energy -3827.02532097 Eh
Kinetic Energy 1910.92680035 Eh
Virial Ratio 2.00270639
Dispersion correction -0.015918125 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.49283 -1.58482 0.90800
y 7.85979 -6.59840 1.26139
z 5.21999 -4.68016 0.53983
μ [Debye] 4.18201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09852062 Eh
Final Single Point Energy -1916.11443874
Nuclear Repulsion 1963.54051888 Eh
Dispersion correction -0.015918125 Eh

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