GENERAL INFO

Title: Chlorfenvinphos_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385949
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 1.722843
Cl2 C19 1.727157
Cl3 C20 1.717012
P4 O5 1.617479
P4 O7 1.583476
P4 O6 1.585284
P4 O8 1.474502
O5 C10 1.371848
O6 C11 1.444625
O7 C12 1.445807
C9 C13 1.392399
C9 C10 1.475201
C9 C14 1.391348
C10 C20 1.326953
C11 H21 1.088869
C11 H22 1.091138
C11 C15 1.510072
C12 H23 1.092454
C12 H24 1.088937
C12 C16 1.507251
C13 C17 1.384493
C14 H25 1.082105
C14 C18 1.383880
C15 H26 1.090900
C15 H27 1.090031
C15 H28 1.090682
C16 H29 1.091022
C16 H31 1.089594
C16 H30 1.090233
C17 C19 1.385210
C17 H32 1.081119
C18 H33 1.081050
C18 C19 1.385210
C20 H34 1.082401

Solvation input

CPCM Dielectric -0.02418550Eh

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 -2488.79891442 Eh
Nuclear Repulsion 2316.58610636 Eh
Electronic Energy -4805.38502078 Eh
One Electron Energy -8037.97582371 Eh
Two Electron Energy 3232.59080293 Eh
Potential Energy -4971.51999179 Eh
Kinetic Energy 2482.72107737 Eh
Virial Ratio 2.00244805
Dispersion correction -0.020769743 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.45095 -25.89629 1.55466
y 8.25570 -8.38907 -0.13336
z -14.61707 13.46272 -1.15435
μ [Debye] 4.93350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79891442 Eh
Final Single Point Energy -2488.81968416
CPCM Dielectric -0.0241855 Eh
Nuclear Repulsion 2316.58610636 Eh
Dispersion correction -0.020769743 Eh

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