GENERAL INFO

Title: Chlorfenvinphos_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386042
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 1.723995
Cl2 C19 1.726748
Cl3 C20 1.717180
P4 O6 1.589031
P4 O8 1.472864
P4 O5 1.615304
P4 O7 1.581113
O5 C10 1.374407
O6 C11 1.443569
O7 C12 1.444658
C9 C10 1.473630
C9 C14 1.390429
C9 C13 1.392445
C10 C20 1.327811
C11 C15 1.508578
C11 H22 1.091239
C11 H21 1.088942
C12 C16 1.507958
C12 H23 1.092742
C12 H24 1.089201
C13 C17 1.383675
C14 H25 1.081839
C14 C18 1.383925
C15 H28 1.090261
C15 H27 1.090945
C15 H26 1.090872
C16 H31 1.089998
C16 H29 1.090867
C16 H30 1.090974
C17 C19 1.385730
C17 H32 1.081413
C18 C19 1.385019
C18 H33 1.081091
C20 H34 1.082185

Solvation input

CPCM Dielectric -0.02535685Eh

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 -2488.79967977 Eh
Nuclear Repulsion 2324.01657808 Eh
Electronic Energy -4812.81625785 Eh
One Electron Energy -8051.99858794 Eh
Two Electron Energy 3239.18233009 Eh
Potential Energy -4971.52917089 Eh
Kinetic Energy 2482.72949112 Eh
Virial Ratio 2.00244497
Dispersion correction -0.021005947 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.01627 -26.03566 -0.01939
y -0.14118 -1.05980 -1.20097
z -14.74911 13.22339 -1.52572
μ [Debye] 4.93563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79967977 Eh
Final Single Point Energy -2488.82068572
CPCM Dielectric -0.02535685 Eh
Nuclear Repulsion 2324.01657808 Eh
Dispersion correction -0.021005947 Eh

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