GENERAL INFO

Title: Azinphos-methyl_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387357
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 1.827780
S1 P3 2.087872
S2 P3 1.918142
P3 O4 1.595342
P3 O5 1.599770
O4 C18 1.431409
O5 C19 1.431320
O6 C12 1.214104
N7 N8 1.344420
N7 C12 1.387535
N7 C11 1.443037
N8 N9 1.243722
N9 C13 1.382392
C10 C14 1.394095
C10 C12 1.451163
C10 C13 1.394035
C11 H21 1.089728
C11 H20 1.084871
C13 C15 1.395962
C14 C16 1.378982
C14 H22 1.081605
C15 C17 1.377889
C15 H23 1.082043
C16 C17 1.398427
C16 H24 1.081656
C17 H25 1.081874
C18 H26 1.089772
C18 H28 1.086693
C18 H27 1.091455
C19 H31 1.086814
C19 H29 1.091156
C19 H30 1.089934

Solvation input

CPCM Dielectric -0.02960525Eh

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 -1916.12209464 Eh
Nuclear Repulsion 1993.91135332 Eh
Electronic Energy -3910.03344795 Eh
One Electron Energy -6600.62232008 Eh
Two Electron Energy 2690.58887212 Eh
Potential Energy -3826.97064023 Eh
Kinetic Energy 1910.84854559 Eh
Virial Ratio 2.00275979
Dispersion correction -0.017573377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.08931 -4.76237 2.32694
y 5.06340 -4.75523 0.30817
z 1.59986 -1.71907 -0.11920
μ [Debye] 5.97394

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12209464 Eh
Final Single Point Energy -1916.13966801
CPCM Dielectric -0.02960525 Eh
Nuclear Repulsion 1993.91135332 Eh
Dispersion correction -0.017573377 Eh

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