GENERAL INFO

Title: Azinphos-methyl_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387342
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 2.079092
S1 C11 1.834410
S2 P3 1.919542
P3 O5 1.599050
P3 O4 1.601480
O4 C18 1.429329
O5 C19 1.434699
O6 C12 1.214291
N7 N8 1.345025
N7 C12 1.386780
N7 C11 1.439872
N8 N9 1.242920
N9 C13 1.382699
C10 C14 1.393893
C10 C12 1.450744
C10 C13 1.393764
C11 H21 1.089670
C11 H20 1.084907
C13 C15 1.395528
C14 C16 1.379310
C14 H22 1.081774
C15 H23 1.081984
C15 C17 1.378168
C16 H24 1.081686
C16 C17 1.398389
C17 H25 1.081892
C18 H27 1.091180
C18 H28 1.086774
C18 H26 1.090039
C19 H29 1.086830
C19 H31 1.089251
C19 H30 1.090838

Solvation input

CPCM Dielectric -0.02979277Eh

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 -1916.12016818 Eh
Nuclear Repulsion 2006.65958600 Eh
Electronic Energy -3922.77975417 Eh
One Electron Energy -6626.22974352 Eh
Two Electron Energy 2703.44998934 Eh
Potential Energy -3826.97650485 Eh
Kinetic Energy 1910.85633667 Eh
Virial Ratio 2.00275470
Dispersion correction -0.017913264 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.61606 -3.63502 1.98104
y 11.29993 -9.68279 1.61714
z 0.72568 -1.12785 -0.40217
μ [Debye] 6.57996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12016818 Eh
Final Single Point Energy -1916.13808144
CPCM Dielectric -0.02979277 Eh
Nuclear Repulsion 2006.659586 Eh
Dispersion correction -0.017913264 Eh

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