GENERAL INFO

Title: Chlorfenvinphos_CONF567_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385953
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 1.726669
Cl2 C19 1.727575
Cl3 C20 1.718369
P4 O6 1.577881
P4 O7 1.580173
P4 O8 1.474215
P4 O5 1.626604
O5 C10 1.376120
O6 C11 1.445326
O7 C12 1.446355
C9 C13 1.392161
C9 C10 1.473502
C9 C14 1.390657
C10 C20 1.327085
C11 H21 1.090607
C11 H22 1.088828
C11 C15 1.508323
C12 H24 1.091966
C12 C16 1.507249
C12 H23 1.088935
C13 C17 1.384238
C14 H25 1.082145
C14 C18 1.384340
C15 H26 1.091168
C15 H27 1.089865
C15 H28 1.089658
C16 H29 1.090662
C16 H31 1.090329
C16 H30 1.089566
C17 C19 1.385439
C17 H32 1.081282
C18 C19 1.385597
C18 H33 1.081133
C20 H34 1.081742

Solvation input

CPCM Dielectric -0.02532369Eh

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 -2488.79949174 Eh
Nuclear Repulsion 2286.26240231 Eh
Electronic Energy -4775.06189405 Eh
One Electron Energy -7976.16944694 Eh
Two Electron Energy 3201.10755289 Eh
Potential Energy -4971.49991813 Eh
Kinetic Energy 2482.70042640 Eh
Virial Ratio 2.00245663
Dispersion correction -0.020832867 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.88926 -29.13952 0.74973
y 9.41095 -7.99968 1.41127
z -7.03111 8.03455 1.00344
μ [Debye] 4.79630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79949174 Eh
Final Single Point Energy -2488.82032461
CPCM Dielectric -0.02532369 Eh
Nuclear Repulsion 2286.26240231 Eh
Dispersion correction -0.020832867 Eh

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