GENERAL INFO

Title: Chlorfenvinphos_CONF129_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386160
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 1.713948
Cl2 C19 1.724030
Cl3 C20 1.711881
P4 O6 1.585491
P4 O7 1.587451
P4 O5 1.632567
P4 O8 1.469221
O5 C10 1.373252
O6 C11 1.435783
O7 C12 1.436324
C9 C10 1.474680
C9 C14 1.393439
C9 C13 1.393759
C10 C20 1.327110
C11 C15 1.511480
C11 H22 1.089530
C11 H21 1.093534
C12 H23 1.089206
C12 H24 1.091926
C12 C16 1.511415
C13 C17 1.388142
C14 H25 1.081796
C14 C18 1.381308
C15 H26 1.089404
C15 H27 1.088580
C15 H28 1.090415
C16 H29 1.090334
C16 H30 1.089319
C16 H31 1.089529
C17 C19 1.383089
C17 H32 1.080487
C18 C19 1.386742
C18 H33 1.080613
C20 H34 1.081250

Total SCF energy

Value Units
Total Energy -2488.77655766 Eh
Nuclear Repulsion 2318.45180406 Eh
Electronic Energy -4807.22836172 Eh
One Electron Energy -8040.54516452 Eh
Two Electron Energy 3233.31680280 Eh
Potential Energy -4971.54690354 Eh
Kinetic Energy 2482.77034588 Eh
Virial Ratio 2.00241916
Dispersion correction -0.020727117 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.63209 -30.80772 0.82438
y 9.05181 -9.29171 -0.23989
z -13.31658 12.69244 -0.62413
μ [Debye] 2.69801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.77655766 Eh
Final Single Point Energy -2488.79728477
Nuclear Repulsion 2318.45180406 Eh
Dispersion correction -0.020727117 Eh

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