GENERAL INFO

Title: Azinphos-methyl_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387360
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 2.077306
S1 C11 1.838269
S2 P3 1.921247
P3 O4 1.606862
P3 O5 1.594399
O4 C18 1.429782
O5 C19 1.435345
O6 C12 1.213969
N7 N8 1.346534
N7 C12 1.385670
N7 C11 1.437461
N8 N9 1.243470
N9 C13 1.381596
C10 C14 1.394432
C10 C12 1.449680
C10 C13 1.394711
C11 H20 1.089037
C11 H21 1.085639
C13 C15 1.396193
C14 H22 1.081768
C14 C16 1.378806
C15 C17 1.377565
C15 H23 1.082117
C16 H24 1.081659
C16 C17 1.398998
C17 H25 1.081938
C18 H28 1.086908
C18 H27 1.091209
C18 H26 1.090158
C19 H29 1.089034
C19 H30 1.086525
C19 H31 1.091141

Solvation input

CPCM Dielectric -0.02801575Eh

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 -1916.12078644 Eh
Nuclear Repulsion 2022.20657461 Eh
Electronic Energy -3938.32736104 Eh
One Electron Energy -6656.98583881 Eh
Two Electron Energy 2718.65847777 Eh
Potential Energy -3826.97315639 Eh
Kinetic Energy 1910.85236995 Eh
Virial Ratio 2.00275710
Dispersion correction -0.018700635 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.63372 -6.81608 2.81764
y 4.33011 -4.15715 0.17296
z 7.81641 -6.52154 1.29487
μ [Debye] 7.89419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12078644 Eh
Final Single Point Energy -1916.13948707
CPCM Dielectric -0.02801575 Eh
Nuclear Repulsion 2022.20657461 Eh
Dispersion correction -0.018700635 Eh

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