GENERAL INFO

Title: Chlorfenvinphos_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385974
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 1.725392
Cl2 C19 1.727234
Cl3 C20 1.718705
P4 O8 1.474203
P4 O5 1.621244
P4 O7 1.576864
P4 O6 1.587981
O5 C10 1.375039
O6 C11 1.441397
O7 C12 1.444976
C9 C13 1.392083
C9 C10 1.474383
C9 C14 1.390412
C10 C20 1.326327
C11 C15 1.508725
C11 H21 1.091348
C11 H22 1.089150
C12 H24 1.088495
C12 H23 1.090975
C12 C16 1.509173
C13 C17 1.384173
C14 H25 1.081926
C14 C18 1.384173
C15 H28 1.090203
C15 H26 1.090693
C15 H27 1.090410
C16 H31 1.089732
C16 H30 1.090813
C16 H29 1.089586
C17 C19 1.386222
C17 H32 1.081344
C18 C19 1.385340
C18 H33 1.081017
C20 H34 1.082494

Solvation input

CPCM Dielectric -0.02441092Eh

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 -2488.79876785 Eh
Nuclear Repulsion 2332.82705710 Eh
Electronic Energy -4821.62582494 Eh
One Electron Energy -8069.61162155 Eh
Two Electron Energy 3247.98579660 Eh
Potential Energy -4971.50410623 Eh
Kinetic Energy 2482.70533838 Eh
Virial Ratio 2.00245435
Dispersion correction -0.021879349 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.87874 -26.79587 1.08288
y 13.56189 -12.89990 0.66199
z -7.90625 8.84942 0.94317
μ [Debye] 4.01929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79876785 Eh
Final Single Point Energy -2488.82064719
CPCM Dielectric -0.02441092 Eh
Nuclear Repulsion 2332.8270571 Eh
Dispersion correction -0.021879349 Eh

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