GENERAL INFO

Title: Azinphos-methyl_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387375
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 2.077762
S1 C11 1.833700
S2 P3 1.911441
P3 O4 1.601018
P3 O5 1.610361
O4 C18 1.426563
O5 C19 1.422459
O6 C12 1.207049
N7 N8 1.345902
N7 C12 1.391774
N7 C11 1.436802
N8 N9 1.243194
N9 C13 1.383648
C10 C12 1.453594
C10 C13 1.393386
C10 C14 1.393685
C11 H20 1.088938
C11 H21 1.085867
C13 C15 1.396965
C14 C16 1.378357
C14 H22 1.081396
C15 H23 1.081559
C15 C17 1.377076
C16 C17 1.398672
C16 H24 1.081441
C17 H25 1.081857
C18 H28 1.086944
C18 H26 1.089506
C18 H27 1.091040
C19 H30 1.090705
C19 H29 1.092501
C19 H31 1.087008

Total SCF energy

Value Units
Total Energy -1916.09811092 Eh
Nuclear Repulsion 1993.52320640 Eh
Electronic Energy -3909.62131732 Eh
One Electron Energy -6599.44292996 Eh
Two Electron Energy 2689.82161264 Eh
Potential Energy -3827.01492263 Eh
Kinetic Energy 1910.91681171 Eh
Virial Ratio 2.00271142
Dispersion correction -0.017059734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.67109 -3.42721 1.24388
y 0.98835 -1.29898 -0.31063
z 8.44022 -7.36618 1.07405
μ [Debye] 4.25120

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09811092 Eh
Final Single Point Energy -1916.11517065
Nuclear Repulsion 1993.5232064 Eh
Dispersion correction -0.017059734 Eh

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