GENERAL INFO

Title: Azinphos-methyl_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387321
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 1.831678
S1 P3 2.079828
S2 P3 1.919797
P3 O4 1.597304
P3 O5 1.599972
O4 C18 1.436377
O5 C19 1.429245
O6 C12 1.217279
N7 C12 1.385885
N7 N8 1.346609
N7 C11 1.441672
N8 N9 1.243207
N9 C13 1.382488
C10 C13 1.393756
C10 C12 1.449494
C10 C14 1.394268
C11 H21 1.084039
C11 H20 1.088999
C13 C15 1.395369
C14 C16 1.378958
C14 H22 1.081381
C15 C17 1.378137
C15 H23 1.081576
C16 H24 1.081358
C16 C17 1.398363
C17 H25 1.081476
C18 H27 1.088916
C18 H28 1.090530
C18 H26 1.086569
C19 H30 1.086306
C19 H29 1.089811
C19 H31 1.091302

Solvation input

CPCM Dielectric -0.03559873Eh

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 -1916.11567007 Eh
Nuclear Repulsion 2021.76611828 Eh
Electronic Energy -3937.88178835 Eh
One Electron Energy -6656.29785787 Eh
Two Electron Energy 2718.41606952 Eh
Potential Energy -3826.97565001 Eh
Kinetic Energy 1910.85997994 Eh
Virial Ratio 2.00275043
Dispersion correction -0.018780719 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.85487 -3.72257 2.13229
y 10.08781 -8.77621 1.31160
z 6.44553 -4.93168 1.51385
μ [Debye] 7.43610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.11567007 Eh
Final Single Point Energy -1916.13445078
CPCM Dielectric -0.03559873 Eh
Nuclear Repulsion 2021.76611828 Eh
Dispersion correction -0.018780719 Eh

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