GENERAL INFO

Title: Azinphos-methyl_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387339
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 1.829873
S1 P3 2.080352
S2 P3 1.919744
P3 O4 1.595856
P3 O5 1.600516
O4 C18 1.433958
O5 C19 1.428935
O6 C12 1.214397
N7 N8 1.344545
N7 C12 1.387075
N7 C11 1.440887
N8 N9 1.243610
N9 C13 1.382355
C10 C14 1.394276
C10 C12 1.451157
C10 C13 1.394410
C11 H20 1.088982
C11 H21 1.084778
C13 C15 1.395818
C14 C16 1.379411
C14 H22 1.081717
C15 H23 1.082170
C15 C17 1.378187
C16 H24 1.081877
C16 C17 1.398453
C17 H25 1.081893
C18 H26 1.089268
C18 H27 1.091293
C18 H28 1.086708
C19 H31 1.092198
C19 H30 1.088626
C19 H29 1.091039

Solvation input

CPCM Dielectric -0.02973117Eh

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 -1916.12213673 Eh
Nuclear Repulsion 1986.91659426 Eh
Electronic Energy -3903.03873098 Eh
One Electron Energy -6586.79539363 Eh
Two Electron Energy 2683.75666265 Eh
Potential Energy -3826.97007504 Eh
Kinetic Energy 1910.84793832 Eh
Virial Ratio 2.00276014
Dispersion correction -0.017224103 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.59111 -1.89602 1.69509
y 9.97396 -8.76623 1.20774
z 6.86236 -5.20391 1.65845
μ [Debye] 6.76443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12213673 Eh
Final Single Point Energy -1916.13936083
CPCM Dielectric -0.02973117 Eh
Nuclear Repulsion 1986.91659426 Eh
Dispersion correction -0.017224103 Eh

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