GENERAL INFO

Title: Azinphos-methyl_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387355
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 1.841517
S1 P3 2.085592
S2 P3 1.917261
P3 O5 1.601040
P3 O4 1.593183
O4 C18 1.429121
O5 C19 1.430364
O6 C12 1.213975
N7 C12 1.384595
N7 N8 1.348596
N7 C11 1.436676
N8 N9 1.242446
N9 C13 1.382093
C10 C12 1.450177
C10 C13 1.394662
C10 C14 1.394220
C11 H20 1.085974
C11 H21 1.089171
C13 C15 1.395831
C14 H22 1.081667
C14 C16 1.379138
C15 C17 1.377732
C15 H23 1.082042
C16 C17 1.398633
C16 H24 1.081661
C17 H25 1.081830
C18 H27 1.090243
C18 H26 1.086743
C18 H28 1.091237
C19 H30 1.086924
C19 H31 1.090934
C19 H29 1.089652

Solvation input

CPCM Dielectric -0.02835807Eh

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 -1916.11967073 Eh
Nuclear Repulsion 2023.75913359 Eh
Electronic Energy -3939.87880433 Eh
One Electron Energy -6660.42262863 Eh
Two Electron Energy 2720.54382430 Eh
Potential Energy -3826.98902686 Eh
Kinetic Energy 1910.86935612 Eh
Virial Ratio 2.00274761
Dispersion correction -0.018383071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.35929 -5.07093 2.28836
y 3.63618 -3.66232 -0.02614
z -0.37823 0.21370 -0.16453
μ [Debye] 5.83195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.11967073 Eh
Final Single Point Energy -1916.13805381
CPCM Dielectric -0.02835807 Eh
Nuclear Repulsion 2023.75913359 Eh
Dispersion correction -0.018383071 Eh

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