GENERAL INFO

Title: Chlorfenvinphos_CONF443_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385975
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 1.725110
Cl2 C19 1.727012
Cl3 C20 1.714508
P4 O5 1.621563
P4 O8 1.472662
P4 O6 1.577617
P4 O7 1.587127
O5 C10 1.378599
O6 C11 1.442283
O7 C12 1.443571
C9 C13 1.391847
C9 C10 1.474471
C9 C14 1.392923
C10 C20 1.326337
C11 H21 1.091688
C11 H22 1.088788
C11 C15 1.509400
C12 H24 1.090729
C12 C16 1.507939
C12 H23 1.089062
C13 C17 1.386140
C14 H25 1.082636
C14 C18 1.382862
C15 H27 1.091259
C15 H28 1.090711
C15 H26 1.090750
C16 H31 1.090909
C16 H30 1.090232
C16 H29 1.091272
C17 H32 1.081347
C17 C19 1.384202
C18 H33 1.081297
C18 C19 1.385988
C20 H34 1.082351

Solvation input

CPCM Dielectric -0.02719132Eh

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 -2488.79921001 Eh
Nuclear Repulsion 2314.68647863 Eh
Electronic Energy -4803.48568863 Eh
One Electron Energy -8033.31803606 Eh
Two Electron Energy 3229.83234742 Eh
Potential Energy -4971.51337449 Eh
Kinetic Energy 2482.71416449 Eh
Virial Ratio 2.00245096
Dispersion correction -0.020928835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.99938 -26.16703 -0.16765
y 7.22427 -6.69020 0.53407
z -21.67061 19.08775 -2.58286
μ [Debye] 6.71752

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79921001 Eh
Final Single Point Energy -2488.82013884
CPCM Dielectric -0.02719132 Eh
Nuclear Repulsion 2314.68647863 Eh
Dispersion correction -0.020928835 Eh

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