GENERAL INFO

Title: Chlorfenvinphos_CONF404_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385982
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 1.725621
Cl2 C19 1.727531
Cl3 C20 1.715865
P4 O5 1.621402
P4 O8 1.476035
P4 O6 1.583684
P4 O7 1.583037
O5 C10 1.381303
O6 C11 1.448587
O7 C12 1.445809
C9 C13 1.391661
C9 C10 1.474162
C9 C14 1.392132
C10 C20 1.325360
C11 C15 1.506683
C11 H22 1.088652
C11 H21 1.091821
C12 H24 1.090901
C12 C16 1.508348
C12 H23 1.088390
C13 C17 1.385856
C14 H25 1.082453
C14 C18 1.382665
C15 H26 1.091075
C15 H27 1.090162
C15 H28 1.089690
C16 H31 1.090762
C16 H29 1.090170
C16 H30 1.090771
C17 H32 1.081139
C17 C19 1.384346
C18 H33 1.081007
C18 C19 1.385685
C20 H34 1.082241

Solvation input

CPCM Dielectric -0.02489058Eh

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 -2488.80081205 Eh
Nuclear Repulsion 2290.20686782 Eh
Electronic Energy -4779.00767987 Eh
One Electron Energy -7985.03908398 Eh
Two Electron Energy 3206.03140411 Eh
Potential Energy -4971.51784472 Eh
Kinetic Energy 2482.71703266 Eh
Virial Ratio 2.00245045
Dispersion correction -0.019742569 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.72094 -35.76903 0.95191
y 7.05291 -7.32712 -0.27421
z -13.75621 12.33645 -1.41976
μ [Debye] 4.40036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80081205 Eh
Final Single Point Energy -2488.82055462
CPCM Dielectric -0.02489058 Eh
Nuclear Repulsion 2290.20686782 Eh
Dispersion correction -0.019742569 Eh

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