GENERAL INFO

Title: Azinphos-methyl_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387393
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 1.821267
S1 P3 2.106108
S2 P3 1.906035
P3 O4 1.607622
P3 O5 1.595108
O4 C18 1.423569
O5 C19 1.423672
O6 C12 1.208722
N7 C12 1.390303
N7 N8 1.347661
N7 C11 1.441280
N8 N9 1.243158
N9 C13 1.383560
C10 C14 1.394438
C10 C13 1.394009
C10 C12 1.453220
C11 H21 1.088888
C11 H20 1.087822
C13 C15 1.397409
C14 C16 1.377978
C14 H22 1.081513
C15 C17 1.377002
C15 H23 1.081555
C16 C17 1.399116
C16 H24 1.081650
C17 H25 1.081873
C18 H26 1.091996
C18 H27 1.087322
C18 H28 1.090352
C19 H31 1.087566
C19 H29 1.090249
C19 H30 1.092552

Total SCF energy

Value Units
Total Energy -1916.09795467 Eh
Nuclear Repulsion 1974.81520623 Eh
Electronic Energy -3890.91316090 Eh
One Electron Energy -6562.05645180 Eh
Two Electron Energy 2671.14329090 Eh
Potential Energy -3827.01159098 Eh
Kinetic Energy 1910.91363631 Eh
Virial Ratio 2.00271301
Dispersion correction -0.016465068 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.61004 -0.92716 0.68288
y 9.99552 -8.56883 1.42668
z -0.98462 0.50579 -0.47883
μ [Debye] 4.20052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09795467 Eh
Final Single Point Energy -1916.11441974
Nuclear Repulsion 1974.81520623 Eh
Dispersion correction -0.016465068 Eh

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