GENERAL INFO

Title: Chlorfenvinphos_CONF500_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386079
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 1.720085
Cl2 C19 1.724140
Cl3 C20 1.713088
P4 O8 1.465233
P4 O6 1.578436
P4 O7 1.601104
P4 O5 1.625680
O5 C10 1.373722
O6 C11 1.433715
O7 C12 1.437093
C9 C14 1.393565
C9 C13 1.392815
C9 C10 1.474291
C10 C20 1.328876
C11 C15 1.511258
C11 H22 1.090267
C11 H21 1.092871
C12 H24 1.090115
C12 H23 1.091363
C12 C16 1.510556
C13 C17 1.387440
C14 C18 1.381518
C14 H25 1.081775
C15 H26 1.088506
C15 H28 1.089362
C15 H27 1.090183
C16 H30 1.088889
C16 H31 1.090537
C16 H29 1.090130
C17 H32 1.080514
C17 C19 1.383076
C18 C19 1.386375
C18 H33 1.080564
C20 H34 1.081358

Total SCF energy

Value Units
Total Energy -2488.77780038 Eh
Nuclear Repulsion 2276.78818112 Eh
Electronic Energy -4765.56598151 Eh
One Electron Energy -7956.55053001 Eh
Two Electron Energy 3190.98454850 Eh
Potential Energy -4971.52580409 Eh
Kinetic Energy 2482.74800371 Eh
Virial Ratio 2.00242868
Dispersion correction -0.020031175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.79861 -27.70490 0.09371
y -13.05157 11.74684 -1.30473
z 4.52695 -3.60269 0.92426
μ [Debye] 4.07114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.77780038 Eh
Final Single Point Energy -2488.79783156
Nuclear Repulsion 2276.78818112 Eh
Dispersion correction -0.020031175 Eh

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