GENERAL INFO

Title: Chlorfenvinphos_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386043
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 1.726329
Cl2 C19 1.727418
Cl3 C20 1.718228
P4 O7 1.589724
P4 O8 1.473569
P4 O6 1.583891
P4 O5 1.617079
O5 C10 1.376797
O6 C11 1.444943
O7 C12 1.444777
C9 C10 1.474271
C9 C14 1.390746
C9 C13 1.391706
C10 C20 1.325861
C11 H21 1.091590
C11 H22 1.088499
C11 C15 1.509474
C12 H23 1.091091
C12 C16 1.508179
C12 H24 1.088787
C13 C17 1.384449
C14 H25 1.081836
C14 C18 1.383827
C15 H26 1.090245
C15 H28 1.090836
C15 H27 1.090033
C16 H31 1.089203
C16 H29 1.090481
C16 H30 1.090933
C17 C19 1.385849
C17 H32 1.081316
C18 C19 1.385483
C18 H33 1.081105
C20 H34 1.082421

Solvation input

CPCM Dielectric -0.02549709Eh

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 -2488.79912110 Eh
Nuclear Repulsion 2325.10373629 Eh
Electronic Energy -4813.90285739 Eh
One Electron Energy -8054.10864409 Eh
Two Electron Energy 3240.20578670 Eh
Potential Energy -4971.50577542 Eh
Kinetic Energy 2482.70665432 Eh
Virial Ratio 2.00245396
Dispersion correction -0.021362847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.56352 -23.75651 -0.19299
y 9.63320 -9.72930 -0.09610
z -17.73784 15.74302 -1.99482
μ [Debye] 5.09996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.7991211 Eh
Final Single Point Energy -2488.82048395
CPCM Dielectric -0.02549709 Eh
Nuclear Repulsion 2325.10373629 Eh
Dispersion correction -0.021362847 Eh

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