GENERAL INFO

Title: Azinphos-methyl_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387372
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 1.805476
S1 P3 2.117177
S2 P3 1.920260
P3 O5 1.600823
P3 O4 1.589058
O4 C18 1.424196
O5 C19 1.421089
O6 C12 1.208568
N7 C12 1.392996
N7 N8 1.338822
N7 C11 1.449676
N8 N9 1.244477
N9 C13 1.383029
C10 C14 1.393786
C10 C12 1.455094
C10 C13 1.393258
C11 H21 1.086071
C11 H20 1.091505
C13 C15 1.396766
C14 C16 1.378259
C14 H22 1.081276
C15 C17 1.376766
C15 H23 1.081431
C16 C17 1.398593
C16 H24 1.081468
C17 H25 1.081753
C18 H26 1.088086
C18 H28 1.087600
C18 H27 1.089881
C19 H30 1.091978
C19 H29 1.086866
C19 H31 1.090556

Total SCF energy

Value Units
Total Energy -1916.10084901 Eh
Nuclear Repulsion 1920.05269927 Eh
Electronic Energy -3836.15354829 Eh
One Electron Energy -6452.57244605 Eh
Two Electron Energy 2616.41889776 Eh
Potential Energy -3827.01007043 Eh
Kinetic Energy 1910.90922142 Eh
Virial Ratio 2.00271684
Dispersion correction -0.014464979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.10351 -1.91662 1.18689
y 2.66271 -2.36131 0.30140
z 1.00959 -0.69721 0.31238
μ [Debye] 3.21227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.10084901 Eh
Final Single Point Energy -1916.11531399
Nuclear Repulsion 1920.05269927 Eh
Dispersion correction -0.014464979 Eh

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