GENERAL INFO

Title: Azinphos-methyl_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387345
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 2.076422
S1 C11 1.833456
S2 P3 1.919306
P3 O5 1.601187
P3 O4 1.598136
O4 C18 1.434616
O5 C19 1.429495
O6 C12 1.213739
N7 N8 1.345031
N7 C12 1.385143
N7 C11 1.438082
N8 N9 1.243891
N9 C13 1.381981
C10 C12 1.450222
C10 C13 1.395116
C10 C14 1.394781
C11 H20 1.089375
C11 H21 1.086252
C13 C15 1.396499
C14 C16 1.378794
C14 H22 1.081757
C15 H23 1.082066
C15 C17 1.377612
C16 C17 1.399053
C16 H24 1.081773
C17 H25 1.081928
C18 H26 1.086987
C18 H27 1.089372
C18 H28 1.091177
C19 H29 1.091486
C19 H31 1.087213
C19 H30 1.089804

Solvation input

CPCM Dielectric -0.02999845Eh

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 -1916.12194262 Eh
Nuclear Repulsion 1988.35265082 Eh
Electronic Energy -3904.47459344 Eh
One Electron Energy -6589.70360347 Eh
Two Electron Energy 2685.22901003 Eh
Potential Energy -3826.97974212 Eh
Kinetic Energy 1910.85779950 Eh
Virial Ratio 2.00275486
Dispersion correction -0.017017331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.49477 -3.47331 2.02146
y 0.77744 -1.36272 -0.58528
z 9.04090 -7.31312 1.72778
μ [Debye] 6.92101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12194262 Eh
Final Single Point Energy -1916.13895995
CPCM Dielectric -0.02999845 Eh
Nuclear Repulsion 1988.35265082 Eh
Dispersion correction -0.017017331 Eh

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