GENERAL INFO

Title: Azinphos-methyl_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387352
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 2.078808
S1 C11 1.827978
S2 P3 1.919349
P3 O5 1.606636
P3 O4 1.591615
O4 C18 1.433721
O5 C19 1.430093
O6 C12 1.214689
N7 N8 1.345008
N7 C12 1.386556
N7 C11 1.442264
N8 N9 1.243667
N9 C13 1.382249
C10 C14 1.394259
C10 C12 1.451004
C10 C13 1.394098
C11 H21 1.089789
C11 H20 1.084429
C13 C15 1.395984
C14 C16 1.379084
C14 H22 1.081667
C15 H23 1.082052
C15 C17 1.378089
C16 H24 1.081696
C16 C17 1.398467
C17 H25 1.081809
C18 H26 1.088960
C18 H28 1.086966
C18 H27 1.090667
C19 H31 1.087084
C19 H29 1.091336
C19 H30 1.089992

Solvation input

CPCM Dielectric -0.02839019Eh

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 -1916.12171191 Eh
Nuclear Repulsion 1998.68153556 Eh
Electronic Energy -3914.80324747 Eh
One Electron Energy -6609.95600668 Eh
Two Electron Energy 2695.15275922 Eh
Potential Energy -3826.96837633 Eh
Kinetic Energy 1910.84666442 Eh
Virial Ratio 2.00276058
Dispersion correction -0.017934769 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.75997 -6.76629 2.99367
y 9.18918 -8.03097 1.15820
z 3.92297 -3.54340 0.37957
μ [Debye] 8.21578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12171191 Eh
Final Single Point Energy -1916.13964668
CPCM Dielectric -0.02839019 Eh
Nuclear Repulsion 1998.68153556 Eh
Dispersion correction -0.017934769 Eh

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