GENERAL INFO

Title: Chlorfenvinphos_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386055
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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
Cl1 C13 1.719541
Cl2 C19 1.724630
Cl3 C20 1.714976
P4 O8 1.471275
P4 O6 1.584244
P4 O7 1.584998
P4 O5 1.628132
O5 C10 1.370037
O6 C11 1.433434
O7 C12 1.434613
C9 C13 1.391834
C9 C10 1.475347
C9 C14 1.390381
C10 C20 1.326688
C11 C15 1.510936
C11 H21 1.091850
C11 H22 1.089171
C12 H23 1.089624
C12 C16 1.511565
C12 H24 1.093658
C13 C17 1.385250
C14 H25 1.080791
C14 C18 1.383155
C15 H27 1.089395
C15 H28 1.089697
C15 H26 1.090273
C16 H31 1.090282
C16 H29 1.088490
C16 H30 1.089190
C17 C19 1.385142
C17 H32 1.080564
C18 C19 1.385610
C18 H33 1.080400
C20 H34 1.081310

Total SCF energy

Value Units
Total Energy -2488.77905315 Eh
Nuclear Repulsion 2317.19046236 Eh
Electronic Energy -4805.96951551 Eh
One Electron Energy -8037.83163186 Eh
Two Electron Energy 3231.86211636 Eh
Potential Energy -4971.56603628 Eh
Kinetic Energy 2482.78698313 Eh
Virial Ratio 2.00241345
Dispersion correction -0.021098421 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.62966 -26.93365 0.69601
y 9.96016 -9.68907 0.27109
z -20.85072 20.47859 -0.37213
μ [Debye] 2.12115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.77905315 Eh
Final Single Point Energy -2488.80015157
Nuclear Repulsion 2317.19046236 Eh
Dispersion correction -0.021098421 Eh

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