GENERAL INFO

Title: Azinphos-methyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387382
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 1.803256
S1 P3 2.114961
S2 P3 1.920367
P3 O5 1.587204
P3 O4 1.603222
O4 C18 1.420521
O5 C19 1.423937
O6 C12 1.208760
N7 C12 1.392832
N7 N8 1.337542
N7 C11 1.452214
N8 N9 1.244712
N9 C13 1.382957
C10 C14 1.394338
C10 C12 1.455333
C10 C13 1.393223
C11 H20 1.086340
C11 H21 1.091472
C13 C15 1.396795
C14 C16 1.378092
C14 H22 1.081296
C15 H23 1.081337
C15 C17 1.376872
C16 H24 1.081576
C16 C17 1.398624
C17 H25 1.081674
C18 H27 1.091906
C18 H28 1.086870
C18 H26 1.090917
C19 H30 1.087293
C19 H31 1.089667
C19 H29 1.088326

Total SCF energy

Value Units
Total Energy -1916.10020934 Eh
Nuclear Repulsion 1926.45619158 Eh
Electronic Energy -3842.55640093 Eh
One Electron Energy -6465.42456891 Eh
Two Electron Energy 2622.86816798 Eh
Potential Energy -3827.00965568 Eh
Kinetic Energy 1910.90944634 Eh
Virial Ratio 2.00271638
Dispersion correction -0.014509025 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.83047 -1.71133 1.11914
y -2.94231 2.44360 -0.49871
z -1.28253 1.35878 0.07626
μ [Debye] 3.12031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.10020934 Eh
Final Single Point Energy -1916.11471837
Nuclear Repulsion 1926.45619158 Eh
Dispersion correction -0.014509025 Eh

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