GENERAL INFO

Title: Chlorfenvinphos_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385944
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 1.724880
Cl2 C19 1.727579
Cl3 C20 1.715762
P4 O8 1.473543
P4 O5 1.616070
P4 O7 1.581211
P4 O6 1.589147
O5 C10 1.378864
O6 C11 1.444728
O7 C12 1.444623
C9 C10 1.475019
C9 C14 1.392225
C9 C13 1.392195
C10 C20 1.325704
C11 H22 1.091065
C11 H21 1.088659
C11 C15 1.508183
C12 C16 1.510077
C12 H24 1.091732
C12 H23 1.088452
C13 C17 1.385976
C14 C18 1.383350
C14 H25 1.082476
C15 H26 1.090597
C15 H28 1.090972
C15 H27 1.089455
C16 H31 1.089919
C16 H30 1.090803
C16 H29 1.090127
C17 C19 1.384546
C17 H32 1.081234
C18 C19 1.385808
C18 H33 1.081117
C20 H34 1.082315

Solvation input

CPCM Dielectric -0.02520010Eh

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 -2488.79869048 Eh
Nuclear Repulsion 2337.79621166 Eh
Electronic Energy -4826.59490214 Eh
One Electron Energy -8079.55308513 Eh
Two Electron Energy 3252.95818299 Eh
Potential Energy -4971.51231680 Eh
Kinetic Energy 2482.71362632 Eh
Virial Ratio 2.00245097
Dispersion correction -0.021691809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.10723 -22.08784 0.01939
y 14.96856 -13.99166 0.97690
z -11.14063 11.65746 0.51683
μ [Debye] 2.80959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79869048 Eh
Final Single Point Energy -2488.82038229
CPCM Dielectric -0.0252001 Eh
Nuclear Repulsion 2337.79621166 Eh
Dispersion correction -0.021691809 Eh

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