GENERAL INFO

Title: Azinphos-methyl_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387371
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 1.831559
S1 P3 2.081104
S2 P3 1.910382
P3 O4 1.601661
P3 O5 1.606305
O4 C18 1.426309
O5 C19 1.420838
O6 C12 1.207925
N7 N8 1.346526
N7 C12 1.392676
N7 C11 1.438979
N8 N9 1.242244
N9 C13 1.384395
C10 C14 1.393432
C10 C12 1.454618
C10 C13 1.392477
C11 H20 1.089101
C11 H21 1.085212
C13 C15 1.396197
C14 C16 1.378722
C14 H22 1.081426
C15 H23 1.081389
C15 C17 1.377599
C16 H24 1.081617
C16 C17 1.398194
C17 H25 1.081726
C18 H27 1.089847
C18 H28 1.091047
C18 H26 1.087025
C19 H31 1.092480
C19 H30 1.086896
C19 H29 1.090442

Total SCF energy

Value Units
Total Energy -1916.09817212 Eh
Nuclear Repulsion 1995.75569426 Eh
Electronic Energy -3911.85386638 Eh
One Electron Energy -6603.85793933 Eh
Two Electron Energy 2692.00407295 Eh
Potential Energy -3827.01688469 Eh
Kinetic Energy 1910.91871257 Eh
Virial Ratio 2.00271046
Dispersion correction -0.017415402 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.56796 -2.46693 1.10104
y 9.86007 -8.96682 0.89326
z 6.31189 -5.21771 1.09419
μ [Debye] 4.55219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09817212 Eh
Final Single Point Energy -1916.11558752
Nuclear Repulsion 1995.75569426 Eh
Dispersion correction -0.017415402 Eh

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