GENERAL INFO

Title: Azinphos-methyl_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387363
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 2.080625
S1 C11 1.834497
S2 P3 1.911293
P3 O4 1.607171
P3 O5 1.604188
O4 C18 1.422280
O5 C19 1.426128
O6 C12 1.207985
N7 C12 1.391939
N7 N8 1.344900
N7 C11 1.439340
N8 N9 1.244451
N9 C13 1.384092
C10 C14 1.393895
C10 C12 1.453192
C10 C13 1.393893
C11 H20 1.086029
C11 H21 1.085544
C13 C15 1.396742
C14 C16 1.378093
C14 H22 1.081424
C15 H23 1.081382
C15 C17 1.377096
C16 C17 1.398727
C16 H24 1.081556
C17 H25 1.081707
C18 H26 1.086412
C18 H27 1.090434
C18 H28 1.091718
C19 H29 1.086989
C19 H30 1.090854
C19 H31 1.090653

Total SCF energy

Value Units
Total Energy -1916.10087191 Eh
Nuclear Repulsion 1901.08752255 Eh
Electronic Energy -3817.18839446 Eh
One Electron Energy -6414.43105663 Eh
Two Electron Energy 2597.24266218 Eh
Potential Energy -3827.00448485 Eh
Kinetic Energy 1910.90361294 Eh
Virial Ratio 2.00271979
Dispersion correction -0.014553521 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.63642 -2.11668 1.51974
y 4.19851 -3.81537 0.38315
z 6.65847 -5.39688 1.26159
μ [Debye] 5.11402

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.10087191 Eh
Final Single Point Energy -1916.11542543
Nuclear Repulsion 1901.08752255 Eh
Dispersion correction -0.014553521 Eh

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