GENERAL INFO

Title: Chlorfenvinphos_CONF172_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386031
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 1.726390
Cl2 C19 1.727160
Cl3 C20 1.718294
P4 O7 1.586980
P4 O8 1.473423
P4 O6 1.581438
P4 O5 1.616730
O5 C10 1.375045
O6 C11 1.446372
O7 C12 1.445119
C9 C13 1.391567
C9 C10 1.474510
C9 C14 1.390753
C10 C20 1.327131
C11 H21 1.091723
C11 H22 1.088627
C11 C15 1.508669
C12 C16 1.507348
C12 H24 1.091248
C12 H23 1.089040
C13 C17 1.384334
C14 H25 1.081725
C14 C18 1.383461
C15 H27 1.090732
C15 H26 1.089147
C15 H28 1.090410
C16 H31 1.090949
C16 H29 1.089987
C16 H30 1.090383
C17 H32 1.081250
C17 C19 1.386019
C18 H33 1.080986
C18 C19 1.385371
C20 H34 1.082276

Solvation input

CPCM Dielectric -0.02520992Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2488.79914543 Eh
Nuclear Repulsion 2334.88953617 Eh
Electronic Energy -4823.68868160 Eh
One Electron Energy -8073.47676250 Eh
Two Electron Energy 3249.78808090 Eh
Potential Energy -4971.51478953 Eh
Kinetic Energy 2482.71564410 Eh
Virial Ratio 2.00245034
Dispersion correction -0.021663104 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.79365 -23.33033 -0.53669
y 8.64376 -8.51179 0.13197
z -21.66663 19.87451 -1.79212
μ [Debye] 4.76690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79914543 Eh
Final Single Point Energy -2488.82080853
CPCM Dielectric -0.02520992 Eh
Nuclear Repulsion 2334.88953617 Eh
Dispersion correction -0.021663104 Eh

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