GENERAL INFO

Title: Chlorfenvinphos_CONF458_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385972
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 1.724641
Cl2 C19 1.727315
Cl3 C20 1.716487
P4 O8 1.476220
P4 O6 1.581853
P4 O7 1.583234
P4 O5 1.618734
O5 C10 1.377289
O6 C11 1.443711
O7 C12 1.446982
C9 C13 1.392106
C9 C10 1.474713
C9 C14 1.392884
C10 C20 1.326990
C11 H21 1.089036
C11 H22 1.091464
C11 C15 1.508396
C12 H24 1.089371
C12 H23 1.092691
C12 C16 1.506645
C13 C17 1.385942
C14 H25 1.082572
C14 C18 1.383079
C15 H27 1.090789
C15 H26 1.090277
C15 H28 1.090570
C16 H29 1.090564
C16 H30 1.090127
C16 H31 1.090817
C17 H32 1.081220
C17 C19 1.384092
C18 H33 1.081269
C18 C19 1.386336
C20 H34 1.081769

Solvation input

CPCM Dielectric -0.02317299Eh

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 -2488.80021836 Eh
Nuclear Repulsion 2243.94286731 Eh
Electronic Energy -4732.74308567 Eh
One Electron Energy -7891.98233936 Eh
Two Electron Energy 3159.23925369 Eh
Potential Energy -4971.50550252 Eh
Kinetic Energy 2482.70528416 Eh
Virial Ratio 2.00245496
Dispersion correction -0.018806751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.37467 -31.75695 1.61772
y 11.15417 -10.23468 0.91949
z -14.93991 14.69542 -0.24449
μ [Debye] 4.77037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80021836 Eh
Final Single Point Energy -2488.81902511
CPCM Dielectric -0.02317299 Eh
Nuclear Repulsion 2243.94286731 Eh
Dispersion correction -0.018806751 Eh

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