GENERAL INFO

Title: Azinphos-methyl_CONF80_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387338
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 1.841771
S1 P3 2.083658
S2 P3 1.917211
P3 O4 1.595843
P3 O5 1.598496
O4 C18 1.431814
O5 C19 1.430480
O6 C12 1.214249
N7 C11 1.438473
N7 N8 1.347259
N7 C12 1.386393
N8 N9 1.243342
N9 C13 1.382165
C10 C14 1.394742
C10 C12 1.450509
C10 C13 1.395434
C11 H21 1.086674
C11 H20 1.085829
C13 C15 1.396288
C14 H22 1.081702
C14 C16 1.378952
C15 C17 1.377643
C15 H23 1.082060
C16 C17 1.398718
C16 H24 1.081702
C17 H25 1.081882
C18 H27 1.089513
C18 H26 1.086769
C18 H28 1.090791
C19 H31 1.086882
C19 H29 1.091587
C19 H30 1.090021

Solvation input

CPCM Dielectric -0.02746440Eh

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 -1916.12300460 Eh
Nuclear Repulsion 1888.41182494 Eh
Electronic Energy -3804.53482953 Eh
One Electron Energy -6389.44068246 Eh
Two Electron Energy 2584.90585293 Eh
Potential Energy -3826.96790904 Eh
Kinetic Energy 1910.84490444 Eh
Virial Ratio 2.00276218
Dispersion correction -0.014360421 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.22945 -1.84998 2.37947
y 2.33449 -2.47762 -0.14313
z 4.42363 -3.30614 1.11748
μ [Debye] 6.69180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.1230046 Eh
Final Single Point Energy -1916.13736502
CPCM Dielectric -0.0274644 Eh
Nuclear Repulsion 1888.41182494 Eh
Dispersion correction -0.014360421 Eh

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