GENERAL INFO

Title: Azinphos-methyl_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387347
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 1.836382
S1 P3 2.075913
S2 P3 1.919241
P3 O4 1.601503
P3 O5 1.597615
O4 C18 1.429914
O5 C19 1.434506
O6 C12 1.213806
N7 C12 1.385593
N7 N8 1.345495
N7 C11 1.437821
N8 N9 1.243924
N9 C13 1.382119
C10 C12 1.450137
C10 C13 1.395131
C10 C14 1.394839
C11 H20 1.086301
C11 H21 1.089457
C13 C15 1.396736
C14 C16 1.378997
C14 H22 1.081778
C15 H23 1.082221
C15 C17 1.377934
C16 H24 1.081900
C16 C17 1.398980
C17 H25 1.081988
C18 H27 1.091141
C18 H26 1.088943
C18 H28 1.093228
C19 H31 1.087019
C19 H30 1.089406
C19 H29 1.091194

Solvation input

CPCM Dielectric -0.02998046Eh

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 -1916.12165626 Eh
Nuclear Repulsion 1995.08083872 Eh
Electronic Energy -3911.20249498 Eh
One Electron Energy -6603.13437459 Eh
Two Electron Energy 2691.93187961 Eh
Potential Energy -3826.96636196 Eh
Kinetic Energy 1910.84470569 Eh
Virial Ratio 2.00276158
Dispersion correction -0.017305262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.87438 -3.82830 2.04608
y 1.23369 -1.73535 -0.50166
z -8.61013 6.96784 -1.64229
μ [Debye] 6.78961

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12165626 Eh
Final Single Point Energy -1916.13896153
CPCM Dielectric -0.02998046 Eh
Nuclear Repulsion 1995.08083872 Eh
Dispersion correction -0.017305262 Eh

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