GENERAL INFO

Title: Azinphos-methyl_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387348
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 2.076033
S1 C11 1.834892
S2 P3 1.919933
P3 O5 1.601819
P3 O4 1.597502
O4 C18 1.434344
O5 C19 1.429483
O6 C12 1.213713
N7 N8 1.345086
N7 C12 1.385239
N7 C11 1.437677
N8 N9 1.243816
N9 C13 1.381948
C10 C12 1.450221
C10 C13 1.395050
C10 C14 1.394680
C11 H20 1.089450
C11 H21 1.086178
C13 C15 1.396430
C14 C16 1.378836
C14 H22 1.081708
C15 H23 1.082067
C15 C17 1.377531
C16 C17 1.399017
C16 H24 1.081714
C17 H25 1.081916
C18 H26 1.086913
C18 H27 1.089300
C18 H28 1.091121
C19 H29 1.091584
C19 H31 1.087062
C19 H30 1.089896

Solvation input

CPCM Dielectric -0.03001790Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1916.12171746 Eh
Nuclear Repulsion 1992.74170364 Eh
Electronic Energy -3908.86342110 Eh
One Electron Energy -6598.46158840 Eh
Two Electron Energy 2689.59816731 Eh
Potential Energy -3826.98154797 Eh
Kinetic Energy 1910.85983051 Eh
Virial Ratio 2.00275368
Dispersion correction -0.017180407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.36785 -3.39745 1.97040
y 0.81123 -1.40615 -0.59492
z 8.86394 -7.15722 1.70672
μ [Debye] 6.79631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12171746 Eh
Final Single Point Energy -1916.13889786
CPCM Dielectric -0.0300179 Eh
Nuclear Repulsion 1992.74170364 Eh
Dispersion correction -0.017180407 Eh

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