GENERAL INFO

Title: Chlorfenvinphos_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385979
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 1.724860
Cl2 C19 1.727421
Cl3 C20 1.718404
P4 O8 1.473228
P4 O7 1.576078
P4 O5 1.622550
P4 O6 1.587212
O5 C10 1.375694
O6 C11 1.442108
O7 C12 1.445586
C9 C13 1.392054
C9 C10 1.474611
C9 C14 1.390692
C10 C20 1.326430
C11 C15 1.508683
C11 H21 1.091360
C11 H22 1.088889
C12 C16 1.507531
C12 H24 1.091135
C12 H23 1.089200
C13 C17 1.383937
C14 H25 1.082109
C14 C18 1.384442
C15 H27 1.090334
C15 H28 1.090757
C15 H26 1.090584
C16 H31 1.090678
C16 H29 1.089492
C16 H30 1.090219
C17 C19 1.385949
C17 H32 1.081286
C18 C19 1.385408
C18 H33 1.081134
C20 H34 1.082455

Solvation input

CPCM Dielectric -0.02470463Eh

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 -2488.80037526 Eh
Nuclear Repulsion 2319.10035296 Eh
Electronic Energy -4807.90072822 Eh
One Electron Energy -8042.12757537 Eh
Two Electron Energy 3234.22684714 Eh
Potential Energy -4971.51482867 Eh
Kinetic Energy 2482.71445340 Eh
Virial Ratio 2.00245132
Dispersion correction -0.021208734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.08713 -28.03979 1.04734
y 11.43218 -10.40058 1.03160
z -8.83170 9.82405 0.99234
μ [Debye] 4.50829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80037526 Eh
Final Single Point Energy -2488.821584
CPCM Dielectric -0.02470463 Eh
Nuclear Repulsion 2319.10035296 Eh
Dispersion correction -0.021208734 Eh

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