GENERAL INFO

Title: Azinphos-methyl_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387354
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 2.080078
S1 C11 1.834902
S2 P3 1.919584
P3 O5 1.592692
P3 O4 1.605664
O4 C18 1.429274
O5 C19 1.434209
O6 C12 1.214332
N7 C12 1.387887
N7 N8 1.345271
N7 C11 1.441605
N8 N9 1.243537
N9 C13 1.382417
C10 C13 1.393893
C10 C12 1.451324
C10 C14 1.394171
C11 H20 1.089749
C11 H21 1.084316
C13 C15 1.396111
C14 C16 1.379216
C14 H22 1.081627
C15 C17 1.378109
C15 H23 1.082070
C16 H24 1.081751
C16 C17 1.398549
C17 H25 1.081878
C18 H27 1.090233
C18 H28 1.091196
C18 H26 1.087219
C19 H31 1.090875
C19 H29 1.089435
C19 H30 1.086621

Solvation input

CPCM Dielectric -0.02767296Eh

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 -1916.11977098 Eh
Nuclear Repulsion 2021.74177469 Eh
Electronic Energy -3937.86154567 Eh
One Electron Energy -6656.08773777 Eh
Two Electron Energy 2718.22619209 Eh
Potential Energy -3826.96325572 Eh
Kinetic Energy 1910.84348473 Eh
Virial Ratio 2.00276123
Dispersion correction -0.018653351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.14211 -6.40362 2.73849
y 10.27985 -8.94426 1.33559
z 2.51350 -1.95341 0.56009
μ [Debye] 7.87419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.11977098 Eh
Final Single Point Energy -1916.13842434
CPCM Dielectric -0.02767296 Eh
Nuclear Repulsion 2021.74177469 Eh
Dispersion correction -0.018653351 Eh

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