GENERAL INFO

Title: Chlorfenvinphos_CONF382_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385882
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 1.726827
Cl2 C19 1.726411
Cl3 C20 1.717226
P4 O6 1.576989
P4 O7 1.578836
P4 O5 1.628734
P4 O8 1.476342
O5 C10 1.380536
O6 C11 1.448085
O7 C12 1.450028
C9 C10 1.473668
C9 C14 1.391470
C9 C13 1.391608
C10 C20 1.325716
C11 H21 1.090783
C11 C15 1.505063
C11 H22 1.090500
C12 H24 1.092057
C12 C16 1.507204
C12 H23 1.088116
C13 C17 1.384195
C14 H25 1.081529
C14 C18 1.383128
C15 H26 1.089771
C15 H28 1.089955
C15 H27 1.090116
C16 H30 1.091596
C16 H31 1.089880
C16 H29 1.090948
C17 H32 1.080915
C17 C19 1.385479
C18 C19 1.385479
C18 H33 1.080774
C20 H34 1.082427

Solvation input

CPCM Dielectric -0.03037648Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2488.79047148 Eh
Nuclear Repulsion 2303.57402396 Eh
Electronic Energy -4792.36449544 Eh
One Electron Energy -8011.50799388 Eh
Two Electron Energy 3219.14349844 Eh
Potential Energy -4971.50914592 Eh
Kinetic Energy 2482.71867444 Eh
Virial Ratio 2.00244562
Dispersion correction -0.020772847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.17303 -26.36682 1.80621
y 8.52857 -8.48197 0.04661
z -13.99554 14.67424 0.67870
μ [Debye] 4.90586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79047148 Eh
Final Single Point Energy -2488.81124433
CPCM Dielectric -0.03037648 Eh
Nuclear Repulsion 2303.57402396 Eh
Dispersion correction -0.020772847 Eh

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