GENERAL INFO

Title: Chlorfenvinphos_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385992
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 1.725056
Cl2 C19 1.726642
Cl3 C20 1.719283
P4 O6 1.580620
P4 O8 1.476662
P4 O7 1.583956
P4 O5 1.622533
O5 C10 1.375789
O6 C11 1.446495
O7 C12 1.446483
C9 C10 1.474140
C9 C13 1.392219
C9 C14 1.390975
C10 C20 1.326785
C11 H21 1.089218
C11 H22 1.092005
C11 C15 1.506525
C12 H23 1.091185
C12 H24 1.088471
C12 C16 1.508971
C13 C17 1.384284
C14 H25 1.081748
C14 C18 1.383716
C15 H27 1.091176
C15 H26 1.090220
C15 H28 1.090145
C16 H30 1.090809
C16 H31 1.090997
C16 H29 1.090146
C17 C19 1.385659
C17 H32 1.081262
C18 H33 1.080999
C18 C19 1.385211
C20 H34 1.082193

Solvation input

CPCM Dielectric -0.02368076Eh

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 -2488.80086545 Eh
Nuclear Repulsion 2325.78609067 Eh
Electronic Energy -4814.58695613 Eh
One Electron Energy -8056.04316117 Eh
Two Electron Energy 3241.45620505 Eh
Potential Energy -4971.51620106 Eh
Kinetic Energy 2482.71533561 Eh
Virial Ratio 2.00245116
Dispersion correction -0.022016233 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.86791 -21.81070 1.05720
y 7.61501 -7.12907 0.48594
z -17.59867 17.04545 -0.55322
μ [Debye] 3.27475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80086545 Eh
Final Single Point Energy -2488.82288169
CPCM Dielectric -0.02368076 Eh
Nuclear Repulsion 2325.78609067 Eh
Dispersion correction -0.022016233 Eh

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