GENERAL INFO

Title: Chlorfenvinphos_CONF277_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386006
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 1.726066
Cl2 C19 1.726976
Cl3 C20 1.718378
P4 O6 1.587819
P4 O7 1.577512
P4 O8 1.472900
P4 O5 1.618860
O5 C10 1.377241
O6 C11 1.444784
O7 C12 1.446517
C9 C13 1.392273
C9 C10 1.473205
C9 C14 1.390042
C10 C20 1.326237
C11 H21 1.091685
C11 H22 1.091616
C11 C15 1.505583
C12 C16 1.507159
C12 H23 1.089144
C12 H24 1.091760
C13 C17 1.383428
C14 H25 1.081998
C14 C18 1.384292
C15 H28 1.090533
C15 H26 1.090238
C15 H27 1.090479
C16 H31 1.090813
C16 H29 1.089466
C16 H30 1.090084
C17 C19 1.386286
C17 H32 1.081375
C18 C19 1.385010
C18 H33 1.081086
C20 H34 1.082331

Solvation input

CPCM Dielectric -0.02604416Eh

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 -2488.80152668 Eh
Nuclear Repulsion 2324.13424656 Eh
Electronic Energy -4812.93577323 Eh
One Electron Energy -8052.06483589 Eh
Two Electron Energy 3239.12906265 Eh
Potential Energy -4971.52119346 Eh
Kinetic Energy 2482.71966678 Eh
Virial Ratio 2.00244968
Dispersion correction -0.021639852 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.63846 -23.53974 1.09872
y 12.23292 -11.13394 1.09898
z -6.83064 7.97038 1.13974
μ [Debye] 4.89846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80152668 Eh
Final Single Point Energy -2488.82316653
CPCM Dielectric -0.02604416 Eh
Nuclear Repulsion 2324.13424656 Eh
Dispersion correction -0.021639852 Eh

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