GENERAL INFO

Title: Chlorfenvinphos_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385997
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 1.724838
Cl2 C19 1.727139
Cl3 C20 1.718958
P4 O6 1.590399
P4 O8 1.474421
P4 O5 1.618415
P4 O7 1.579390
O5 C10 1.376142
O6 C11 1.445916
O7 C12 1.443712
C9 C10 1.474110
C9 C14 1.390894
C9 C13 1.391993
C10 C20 1.327550
C11 C15 1.508493
C11 H22 1.090870
C11 H21 1.088517
C12 C16 1.508219
C12 H24 1.091509
C12 H23 1.088890
C13 C17 1.384112
C14 H25 1.081599
C14 C18 1.383784
C15 H27 1.090130
C15 H26 1.090579
C15 H28 1.090932
C16 H29 1.090718
C16 H30 1.089951
C16 H31 1.090472
C17 C19 1.385940
C17 H32 1.081307
C18 C19 1.385002
C18 H33 1.081100
C20 H34 1.081931

Solvation input

CPCM Dielectric -0.02594085Eh

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 -2488.79921515 Eh
Nuclear Repulsion 2341.06852049 Eh
Electronic Energy -4829.86773563 Eh
One Electron Energy -8085.93800992 Eh
Two Electron Energy 3256.07027428 Eh
Potential Energy -4971.50825100 Eh
Kinetic Energy 2482.70903585 Eh
Virial Ratio 2.00245304
Dispersion correction -0.021953436 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.06707 -24.20258 -0.13551
y -2.65502 1.57695 -1.07807
z -18.62959 16.87313 -1.75646
μ [Debye] 5.24976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79921515 Eh
Final Single Point Energy -2488.82116858
CPCM Dielectric -0.02594085 Eh
Nuclear Repulsion 2341.06852049 Eh
Dispersion correction -0.021953436 Eh

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