GENERAL INFO

Title: Azinphos-methyl_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387351
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 2.079858
S1 C11 1.833510
S2 P3 1.919950
P3 O5 1.591613
P3 O4 1.605342
O4 C18 1.428469
O5 C19 1.434054
O6 C12 1.214196
N7 C12 1.387665
N7 N8 1.345064
N7 C11 1.441318
N8 N9 1.243755
N9 C13 1.382435
C10 C13 1.393954
C10 C12 1.451070
C10 C14 1.394304
C11 H20 1.089783
C11 H21 1.084264
C13 C15 1.396508
C14 C16 1.379212
C14 H22 1.081555
C15 C17 1.378143
C15 H23 1.081875
C16 H24 1.081752
C16 C17 1.398634
C17 H25 1.082057
C18 H27 1.090511
C18 H28 1.091370
C18 H26 1.087607
C19 H29 1.091116
C19 H30 1.089906
C19 H31 1.087285

Solvation input

CPCM Dielectric -0.02768646Eh

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 -1916.12040680 Eh
Nuclear Repulsion 2014.21449140 Eh
Electronic Energy -3930.33489820 Eh
One Electron Energy -6641.04150047 Eh
Two Electron Energy 2710.70660228 Eh
Potential Energy -3826.96221984 Eh
Kinetic Energy 1910.84181305 Eh
Virial Ratio 2.00276244
Dispersion correction -0.018413147 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.01164 -6.24141 2.77023
y 10.34814 -9.00924 1.33890
z 2.87044 -2.20378 0.66666
μ [Debye] 8.00212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.1204068 Eh
Final Single Point Energy -1916.13881994
CPCM Dielectric -0.02768646 Eh
Nuclear Repulsion 2014.2144914 Eh
Dispersion correction -0.018413147 Eh

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