GENERAL INFO

Title: Azinphos-methyl_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387358
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 2.089282
S1 C11 1.830972
S2 P3 1.917634
P3 O4 1.598536
P3 O5 1.593750
O4 C18 1.430195
O5 C19 1.429609
O6 C12 1.214343
N7 C12 1.387820
N7 N8 1.344673
N7 C11 1.442310
N8 N9 1.243531
N9 C13 1.382285
C10 C12 1.451201
C10 C13 1.394103
C10 C14 1.394199
C11 H20 1.089825
C11 H21 1.084332
C13 C15 1.396026
C14 C16 1.378825
C14 H22 1.081604
C15 H23 1.081909
C15 C17 1.377739
C16 H24 1.081643
C16 C17 1.398500
C17 H25 1.081621
C18 H28 1.086648
C18 H26 1.090129
C18 H27 1.091534
C19 H29 1.085815
C19 H31 1.088849
C19 H30 1.090922

Solvation input

CPCM Dielectric -0.02759945Eh

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 -1916.12102917 Eh
Nuclear Repulsion 2006.66374879 Eh
Electronic Energy -3922.78477796 Eh
One Electron Energy -6626.15155502 Eh
Two Electron Energy 2703.36677706 Eh
Potential Energy -3826.98046286 Eh
Kinetic Energy 1910.85943368 Eh
Virial Ratio 2.00275352
Dispersion correction -0.017856612 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.84711 -4.60934 2.23778
y 4.69117 -4.50893 0.18224
z 3.50051 -2.78416 0.71634
μ [Debye] 5.99024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12102917 Eh
Final Single Point Energy -1916.13888578
CPCM Dielectric -0.02759945 Eh
Nuclear Repulsion 2006.66374879 Eh
Dispersion correction -0.017856612 Eh

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