GENERAL INFO

Title: Chlorfenvinphos_CONF608_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385948
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 1.726359
Cl2 C19 1.727632
Cl3 C20 1.717721
P4 O7 1.579983
P4 O6 1.577762
P4 O8 1.473156
P4 O5 1.629035
O5 C10 1.376589
O6 C11 1.443017
O7 C12 1.446600
C9 C13 1.391103
C9 C10 1.474503
C9 C14 1.390208
C10 C20 1.325416
C11 H22 1.088754
C11 H21 1.090587
C11 C15 1.507196
C12 H23 1.090675
C12 C16 1.504996
C12 H24 1.092125
C13 C17 1.384489
C14 H25 1.082323
C14 C18 1.384187
C15 H28 1.089685
C15 H26 1.089062
C15 H27 1.090347
C16 H31 1.090150
C16 H29 1.089917
C16 H30 1.090268
C17 C19 1.385676
C17 H32 1.081285
C18 C19 1.385719
C18 H33 1.081117
C20 H34 1.082233

Solvation input

CPCM Dielectric -0.02631334Eh

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 -2488.80066134 Eh
Nuclear Repulsion 2285.00553605 Eh
Electronic Energy -4773.80619739 Eh
One Electron Energy -7973.67168312 Eh
Two Electron Energy 3199.86548574 Eh
Potential Energy -4971.51338156 Eh
Kinetic Energy 2482.71272022 Eh
Virial Ratio 2.00245213
Dispersion correction -0.020840613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.10436 -29.91437 1.18998
y 10.65341 -9.46874 1.18467
z -8.65422 9.64986 0.99564
μ [Debye] 4.96191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80066134 Eh
Final Single Point Energy -2488.82150196
CPCM Dielectric -0.02631334 Eh
Nuclear Repulsion 2285.00553605 Eh
Dispersion correction -0.020840613 Eh

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