GENERAL INFO

Title: Azinphos-methyl_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387361
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 1.821298
S1 P3 2.102529
S2 P3 1.917400
P3 O4 1.600622
P3 O5 1.591900
O4 C18 1.431562
O5 C19 1.431322
O6 C12 1.214453
N7 N8 1.344072
N7 C12 1.385215
N7 C11 1.440512
N8 N9 1.244019
N9 C13 1.381936
C10 C14 1.394495
C10 C12 1.449360
C10 C13 1.395303
C11 H20 1.087687
C11 H21 1.088546
C13 C15 1.396430
C14 C16 1.378447
C14 H22 1.081671
C15 C17 1.377412
C15 H23 1.082092
C16 C17 1.398950
C16 H24 1.081743
C17 H25 1.081835
C18 H27 1.086971
C18 H26 1.091060
C18 H28 1.090175
C19 H30 1.087121
C19 H29 1.091147
C19 H31 1.089749

Solvation input

CPCM Dielectric -0.03058924Eh

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 -1916.12151605 Eh
Nuclear Repulsion 1963.36886837 Eh
Electronic Energy -3879.49038442 Eh
One Electron Energy -6539.64046032 Eh
Two Electron Energy 2660.15007589 Eh
Potential Energy -3826.98695166 Eh
Kinetic Energy 1910.86543560 Eh
Virial Ratio 2.00275063
Dispersion correction -0.016158746 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.93155 -1.46591 1.46564
y 7.80435 -5.98820 1.81615
z 5.21142 -4.52192 0.68951
μ [Debye] 6.18547

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12151605 Eh
Final Single Point Energy -1916.1376748
CPCM Dielectric -0.03058924 Eh
Nuclear Repulsion 1963.36886837 Eh
Dispersion correction -0.016158746 Eh

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