GENERAL INFO

Title: Azinphos-methyl_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387346
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 2.075649
S1 C11 1.835984
S2 P3 1.919657
P3 O5 1.601298
P3 O4 1.597744
O4 C18 1.433822
O5 C19 1.429087
O6 C12 1.213654
N7 N8 1.345189
N7 C12 1.385239
N7 C11 1.437590
N8 N9 1.243822
N9 C13 1.381924
C10 C12 1.450000
C10 C13 1.394909
C10 C14 1.394728
C11 H20 1.089461
C11 H21 1.086131
C13 C15 1.396318
C14 C16 1.378797
C14 H22 1.081711
C15 H23 1.082067
C15 C17 1.377660
C16 C17 1.399048
C16 H24 1.081746
C17 H25 1.081902
C18 H28 1.087080
C18 H26 1.089481
C18 H27 1.091035
C19 H30 1.091811
C19 H29 1.087511
C19 H31 1.090219

Solvation input

CPCM Dielectric -0.03008970Eh

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 -1916.12130400 Eh
Nuclear Repulsion 1998.95851090 Eh
Electronic Energy -3915.07981489 Eh
One Electron Energy -6610.87034180 Eh
Two Electron Energy 2695.79052691 Eh
Potential Energy -3826.98179496 Eh
Kinetic Energy 1910.86049096 Eh
Virial Ratio 2.00275311
Dispersion correction -0.017466699 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.70835 -3.70253 2.00582
y 0.98834 -1.53580 -0.54746
z 8.93888 -7.23086 1.70802
μ [Debye] 6.83944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.121304 Eh
Final Single Point Energy -1916.1387707
CPCM Dielectric -0.0300897 Eh
Nuclear Repulsion 1998.9585109 Eh
Dispersion correction -0.017466699 Eh

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