GENERAL INFO

Title: Azinphos-methyl_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387378
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 1.835449
S1 P3 2.095152
S2 P3 1.909406
P3 O5 1.600894
P3 O4 1.596035
O4 C18 1.421918
O5 C19 1.424885
O6 C12 1.208381
N7 N8 1.346142
N7 C12 1.394864
N7 C11 1.438093
N8 N9 1.242958
N9 C13 1.383852
C10 C14 1.393339
C10 C12 1.454014
C10 C13 1.392497
C11 H21 1.089145
C11 H20 1.084619
C13 C15 1.396261
C14 C16 1.378517
C14 H22 1.081123
C15 H23 1.081458
C15 C17 1.377362
C16 H24 1.081445
C16 C17 1.398034
C17 H25 1.081791
C18 H26 1.090565
C18 H28 1.086300
C18 H27 1.092702
C19 H30 1.086487
C19 H31 1.091089
C19 H29 1.090219

Total SCF energy

Value Units
Total Energy -1916.09831181 Eh
Nuclear Repulsion 2022.57409055 Eh
Electronic Energy -3938.67240235 Eh
One Electron Energy -6657.46555896 Eh
Two Electron Energy 2718.79315660 Eh
Potential Energy -3827.01430625 Eh
Kinetic Energy 1910.91599445 Eh
Virial Ratio 2.00271195
Dispersion correction -0.018250579 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.41216 -5.79183 1.62032
y 4.53976 -4.22123 0.31852
z 1.50973 -1.56681 -0.05708
μ [Debye] 4.19986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09831181 Eh
Final Single Point Energy -1916.11656239
Nuclear Repulsion 2022.57409055 Eh
Dispersion correction -0.018250579 Eh

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