GENERAL INFO

Title: Azinphos-methyl_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387335
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 1.823751
S1 P3 2.099828
S2 P3 1.917078
P3 O4 1.600680
P3 O5 1.594634
O4 C18 1.435137
O5 C19 1.435743
O6 C12 1.217037
N7 C12 1.384108
N7 N8 1.347025
N7 C11 1.443225
N8 N9 1.244272
N9 C13 1.381485
C10 C14 1.394815
C10 C13 1.395022
C10 C12 1.447664
C11 H21 1.087146
C11 H20 1.088368
C13 C15 1.396027
C14 C16 1.378464
C14 H22 1.081439
C15 C17 1.377493
C15 H23 1.081709
C16 C17 1.399344
C16 H24 1.081310
C17 H25 1.081428
C18 H28 1.089357
C18 H27 1.086531
C18 H26 1.090842
C19 H31 1.086654
C19 H30 1.090740
C19 H29 1.089045

Solvation input

CPCM Dielectric -0.03605442Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1916.11664718 Eh
Nuclear Repulsion 1995.74264563 Eh
Electronic Energy -3911.85929282 Eh
One Electron Energy -6604.60379106 Eh
Two Electron Energy 2692.74449825 Eh
Potential Energy -3826.96560730 Eh
Kinetic Energy 1910.84896012 Eh
Virial Ratio 2.00275673
Dispersion correction -0.017413617 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.20035 -0.31840 0.88195
y 10.22342 -8.19946 2.02396
z -1.07516 0.28298 -0.79218
μ [Debye] 5.96202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.11664718 Eh
Final Single Point Energy -1916.1340608
CPCM Dielectric -0.03605442 Eh
Nuclear Repulsion 1995.74264563 Eh
Dispersion correction -0.017413617 Eh

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