GENERAL INFO

Title: Azinphos-ethyl_CONF80_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387491
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS2
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 2.090592
S1 C10 1.820029
S2 P3 1.922239
P3 O5 1.603114
P3 O4 1.596141
O4 C16 1.436601
O5 C17 1.433226
O6 C12 1.207994
N7 C12 1.391655
N7 C10 1.440116
N7 N8 1.343388
N8 N9 1.244886
N9 C13 1.383688
C10 H22 1.089375
C10 H23 1.086848
C11 C14 1.393879
C11 C12 1.453197
C11 C13 1.393426
C13 C15 1.397147
C14 H24 1.081300
C14 C18 1.378096
C15 C19 1.377014
C15 H25 1.081433
C16 H27 1.093201
C16 H26 1.091273
C16 C20 1.508872
C17 C21 1.511937
C17 H28 1.089501
C17 H29 1.092340
C18 H30 1.081646
C18 C19 1.398777
C19 H31 1.081842
C20 H32 1.090182
C20 H33 1.089404
C20 H34 1.088994
C21 H35 1.089599
C21 H37 1.089568
C21 H36 1.090315

Total SCF energy

Value Units
Total Energy -1994.74679567 Eh
Nuclear Repulsion 2254.59354592 Eh
Electronic Energy -4249.34034159 Eh
One Electron Energy -7225.68899596 Eh
Two Electron Energy 2976.34865437 Eh
Potential Energy -3983.89126107 Eh
Kinetic Energy 1989.14446540 Eh
Virial Ratio 2.00281645
Dispersion correction -0.018966349 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.51308 -7.23667 -0.72358
y -7.39899 6.66378 -0.73521
z 5.54831 -4.98158 0.56673
μ [Debye] 2.99165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1994.74679567 Eh
Final Single Point Energy -1994.76576202
Nuclear Repulsion 2254.59354592 Eh
Dispersion correction -0.018966349 Eh

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