GENERAL INFO

Title: Azinphos-methyl_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387336
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 1.823138
S1 P3 2.100069
S2 P3 1.916645
P3 O4 1.599967
P3 O5 1.594865
O4 C18 1.433969
O5 C19 1.435918
O6 C12 1.216944
N7 C12 1.384007
N7 N8 1.346807
N7 C11 1.443060
N8 N9 1.244094
N9 C13 1.381724
C10 C14 1.394716
C10 C13 1.394785
C10 C12 1.447493
C11 H21 1.087206
C11 H20 1.088038
C13 C15 1.396032
C14 C16 1.378415
C14 H22 1.081415
C15 C17 1.377591
C15 H23 1.081625
C16 C17 1.399060
C16 H24 1.081277
C17 H25 1.081452
C18 H27 1.089064
C18 H26 1.086311
C18 H28 1.090632
C19 H30 1.086645
C19 H31 1.088963
C19 H29 1.090814

Solvation input

CPCM Dielectric -0.03620527Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1916.11644144 Eh
Nuclear Repulsion 2000.33454163 Eh
Electronic Energy -3916.45098307 Eh
One Electron Energy -6613.72967394 Eh
Two Electron Energy 2697.27869087 Eh
Potential Energy -3826.97785499 Eh
Kinetic Energy 1910.86141356 Eh
Virial Ratio 2.00275008
Dispersion correction -0.017617579 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.00328 -0.19283 0.81045
y 10.45338 -8.37591 2.07747
z -1.78889 0.84658 -0.94231
μ [Debye] 6.15339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.11644144 Eh
Final Single Point Energy -1916.13405902
CPCM Dielectric -0.03620527 Eh
Nuclear Repulsion 2000.33454163 Eh
Dispersion correction -0.017617579 Eh

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