GENERAL INFO

Title: Azinphos-methyl_CONF68_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387343
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 2.078693
S1 C11 1.833188
S2 P3 1.919450
P3 O5 1.599164
P3 O4 1.600755
O4 C18 1.429177
O5 C19 1.435130
O6 C12 1.214368
N7 N8 1.345284
N7 C12 1.386573
N7 C11 1.440563
N8 N9 1.243009
N9 C13 1.382594
C10 C14 1.393877
C10 C12 1.450885
C10 C13 1.393695
C11 H21 1.089593
C11 H20 1.084952
C13 C15 1.395491
C14 C16 1.379254
C14 H22 1.081734
C15 H23 1.082035
C15 C17 1.378124
C16 H24 1.081713
C16 C17 1.398400
C17 H25 1.081864
C18 H28 1.091504
C18 H26 1.087037
C18 H27 1.089959
C19 H30 1.086931
C19 H29 1.089480
C19 H31 1.091075

Solvation input

CPCM Dielectric -0.02980125Eh

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 -1916.12042773 Eh
Nuclear Repulsion 2004.57647413 Eh
Electronic Energy -3920.69690186 Eh
One Electron Energy -6622.07914544 Eh
Two Electron Energy 2701.38224357 Eh
Potential Energy -3826.97607289 Eh
Kinetic Energy 1910.85564515 Eh
Virial Ratio 2.00275520
Dispersion correction -0.017851328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.59808 -3.60943 1.98865
y 11.40507 -9.77130 1.63377
z 0.69691 -1.11333 -0.41642
μ [Debye] 6.62690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.12042773 Eh
Final Single Point Energy -1916.13827906
CPCM Dielectric -0.02980125 Eh
Nuclear Repulsion 2004.57647413 Eh
Dispersion correction -0.017851328 Eh

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