GENERAL INFO

Title: Azinphos-ethyl_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387494
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 2.108064
S1 C10 1.810876
S2 P3 1.922982
P3 O5 1.589823
P3 O4 1.602532
O4 C16 1.431804
O5 C17 1.435281
O6 C12 1.208563
N7 C12 1.392228
N7 C10 1.445807
N7 N8 1.341467
N8 N9 1.243796
N9 C13 1.383528
C10 H23 1.090725
C10 H22 1.085958
C11 C12 1.455556
C11 C14 1.394172
C11 C13 1.393490
C13 C15 1.396637
C14 H24 1.081381
C14 C18 1.378410
C15 C19 1.377177
C15 H25 1.081373
C16 H27 1.092657
C16 H26 1.093946
C16 C20 1.509342
C17 H29 1.089168
C17 C21 1.510608
C17 H28 1.090767
C18 H30 1.081910
C18 C19 1.398561
C19 H31 1.081802
C20 H32 1.089584
C20 H33 1.089274
C20 H34 1.090055
C21 H37 1.089936
C21 H36 1.090847
C21 H35 1.090286

Total SCF energy

Value Units
Total Energy -1994.74650170 Eh
Nuclear Repulsion 2221.98332375 Eh
Electronic Energy -4216.72982544 Eh
One Electron Energy -7160.45808248 Eh
Two Electron Energy 2943.72825704 Eh
Potential Energy -3983.87822878 Eh
Kinetic Energy 1989.13172709 Eh
Virial Ratio 2.00282273
Dispersion correction -0.017744045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.09679 -13.87863 -0.78184
y 7.22102 -6.54280 0.67822
z 3.33872 -2.94676 0.39196
μ [Debye] 2.81311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1994.7465017 Eh
Final Single Point Energy -1994.76424574
Nuclear Repulsion 2221.98332375 Eh
Dispersion correction -0.017744045 Eh

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