GENERAL INFO

Title: Azinphos-methyl_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387356
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 1.838494
S1 P3 2.085321
S2 P3 1.917714
P3 O5 1.600579
P3 O4 1.593741
O4 C18 1.429908
O5 C19 1.431064
O6 C12 1.213958
N7 C12 1.384608
N7 N8 1.347962
N7 C11 1.437013
N8 N9 1.242807
N9 C13 1.381937
C10 C12 1.449850
C10 C13 1.394697
C10 C14 1.394395
C11 H20 1.085743
C11 H21 1.089302
C13 C15 1.396021
C14 H22 1.081737
C14 C16 1.379072
C15 C17 1.377644
C15 H23 1.082053
C16 C17 1.398915
C16 H24 1.081669
C17 H25 1.081816
C18 H28 1.090172
C18 H27 1.086766
C18 H26 1.091539
C19 H30 1.087190
C19 H31 1.090998
C19 H29 1.089748

Solvation input

CPCM Dielectric -0.02871103Eh

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 -1916.12038109 Eh
Nuclear Repulsion 2014.98739971 Eh
Electronic Energy -3931.10778080 Eh
One Electron Energy -6642.86447567 Eh
Two Electron Energy 2711.75669487 Eh
Potential Energy -3826.98640556 Eh
Kinetic Energy 1910.86602447 Eh
Virial Ratio 2.00274973
Dispersion correction -0.018113292 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.33176 -4.97185 2.35991
y 3.60287 -3.60323 -0.00035
z -0.14325 0.04338 -0.09987
μ [Debye] 6.00379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12038109 Eh
Final Single Point Energy -1916.13849438
CPCM Dielectric -0.02871103 Eh
Nuclear Repulsion 2014.98739971 Eh
Dispersion correction -0.018113292 Eh

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