GENERAL INFO

Title: Azinphos-methyl_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387344
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 1.838498
S1 P3 2.078283
S2 P3 1.919601
P3 O5 1.597778
P3 O4 1.602663
O4 C18 1.428834
O5 C19 1.433760
O6 C12 1.213799
N7 C12 1.385408
N7 N8 1.345541
N7 C11 1.436932
N8 N9 1.243440
N9 C13 1.381881
C10 C12 1.449791
C10 C13 1.394641
C10 C14 1.394617
C11 H20 1.086200
C11 H21 1.089066
C13 C15 1.396099
C14 C16 1.378930
C14 H22 1.081725
C15 H23 1.081965
C15 C17 1.377599
C16 H24 1.081700
C16 C17 1.398821
C17 H25 1.081855
C18 H28 1.090504
C18 H27 1.086541
C18 H26 1.091099
C19 H29 1.087073
C19 H30 1.090915
C19 H31 1.089508

Solvation input

CPCM Dielectric -0.02995454Eh

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 -1916.12040407 Eh
Nuclear Repulsion 2008.87092887 Eh
Electronic Energy -3924.99133294 Eh
One Electron Energy -6630.66987998 Eh
Two Electron Energy 2705.67854704 Eh
Potential Energy -3826.98475677 Eh
Kinetic Energy 1910.86435270 Eh
Virial Ratio 2.00275061
Dispersion correction -0.017791722 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.15692 -4.10980 2.04713
y 2.72793 -2.93532 -0.20739
z -7.80505 6.26903 -1.53602
μ [Debye] 6.52658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12040407 Eh
Final Single Point Energy -1916.13819579
CPCM Dielectric -0.02995454 Eh
Nuclear Repulsion 2008.87092887 Eh
Dispersion correction -0.017791722 Eh

Report data Creative Commons License
This HTML file Creative Commons License