GENERAL INFO

Title: Chlorfenvinphos_CONF295_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386000
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 1.725701
Cl2 C19 1.727641
Cl3 C20 1.715325
P4 O7 1.583160
P4 O8 1.475623
P4 O6 1.582561
P4 O5 1.620928
O5 C10 1.380833
O6 C11 1.443949
O7 C12 1.444310
C9 C10 1.474469
C9 C13 1.392001
C9 C14 1.392217
C10 C20 1.325814
C11 C15 1.508203
C11 H21 1.088769
C11 H22 1.091199
C12 H24 1.090800
C12 C16 1.509226
C12 H23 1.088414
C13 C17 1.386164
C14 H25 1.082454
C14 C18 1.382752
C15 H27 1.090361
C15 H26 1.090625
C15 H28 1.090196
C16 H30 1.090647
C16 H29 1.090729
C16 H31 1.090300
C17 H32 1.081411
C17 C19 1.384772
C18 H33 1.081034
C18 C19 1.385767
C20 H34 1.082067

Solvation input

CPCM Dielectric -0.02422410Eh

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 -2488.80082657 Eh
Nuclear Repulsion 2287.53877979 Eh
Electronic Energy -4776.33960636 Eh
One Electron Energy -7979.66314268 Eh
Two Electron Energy 3203.32353632 Eh
Potential Energy -4971.52047712 Eh
Kinetic Energy 2482.71965055 Eh
Virial Ratio 2.00244940
Dispersion correction -0.019443631 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.12634 -33.28936 0.83698
y -0.29988 -0.12068 -0.42055
z -14.69444 13.26610 -1.42835
μ [Debye] 4.34162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80082657 Eh
Final Single Point Energy -2488.8202702
CPCM Dielectric -0.0242241 Eh
Nuclear Repulsion 2287.53877979 Eh
Dispersion correction -0.019443631 Eh

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