GENERAL INFO

Title: Azinphos-methyl_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387350
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 1.828897
S1 P3 2.089155
S2 P3 1.917639
P3 O4 1.594925
P3 O5 1.599785
O4 C18 1.429786
O5 C19 1.429599
O6 C12 1.214040
N7 N8 1.345097
N7 C12 1.387955
N7 C11 1.442246
N8 N9 1.243410
N9 C13 1.382142
C10 C14 1.394123
C10 C12 1.451721
C10 C13 1.394462
C11 H21 1.089875
C11 H20 1.084752
C13 C15 1.395896
C14 C16 1.379303
C14 H22 1.081660
C15 C17 1.377847
C15 H23 1.082058
C16 C17 1.398323
C16 H24 1.081663
C17 H25 1.081951
C18 H26 1.089996
C18 H28 1.086694
C18 H27 1.091351
C19 H30 1.087043
C19 H31 1.091311
C19 H29 1.089814

Solvation input

CPCM Dielectric -0.02875802Eh

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 -1916.12152495 Eh
Nuclear Repulsion 2001.29659860 Eh
Electronic Energy -3917.41812355 Eh
One Electron Energy -6615.40618405 Eh
Two Electron Energy 2697.98806050 Eh
Potential Energy -3826.97275946 Eh
Kinetic Energy 1910.85123451 Eh
Virial Ratio 2.00275809
Dispersion correction -0.017772448 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.15678 -4.86658 2.29020
y 5.10375 -4.75661 0.34714
z 1.50353 -1.65346 -0.14992
μ [Debye] 5.90005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12152495 Eh
Final Single Point Energy -1916.1392974
CPCM Dielectric -0.02875802 Eh
Nuclear Repulsion 2001.2965986 Eh
Dispersion correction -0.017772448 Eh

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