GENERAL INFO

Title: Chlorfenvinphos_CONF183_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386028
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 1.726192
Cl2 C19 1.727083
Cl3 C20 1.717710
P4 O6 1.581122
P4 O5 1.617318
P4 O8 1.472602
P4 O7 1.587683
O5 C10 1.374434
O6 C11 1.444711
O7 C12 1.445385
C9 C13 1.392164
C9 C10 1.474137
C9 C14 1.390909
C10 C20 1.327271
C11 H21 1.091665
C11 C15 1.508915
C11 H22 1.088592
C12 H24 1.091316
C12 C16 1.507671
C12 H23 1.089174
C13 C17 1.384058
C14 H25 1.081948
C14 C18 1.383824
C15 H28 1.090367
C15 H26 1.089810
C15 H27 1.090921
C16 H31 1.090901
C16 H29 1.090129
C16 H30 1.090373
C17 H32 1.081325
C17 C19 1.385845
C18 H33 1.081203
C18 C19 1.385279
C20 H34 1.082412

Solvation input

CPCM Dielectric -0.02521699Eh

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 -2488.79980758 Eh
Nuclear Repulsion 2326.29991290 Eh
Electronic Energy -4815.09972048 Eh
One Electron Energy -8056.37768183 Eh
Two Electron Energy 3241.27796134 Eh
Potential Energy -4971.51841992 Eh
Kinetic Energy 2482.71861234 Eh
Virial Ratio 2.00244941
Dispersion correction -0.021295177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.55628 -24.92538 -0.36909
y 7.54064 -7.68386 -0.14322
z -21.71501 19.86808 -1.84693
μ [Debye] 4.80115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79980758 Eh
Final Single Point Energy -2488.82110275
CPCM Dielectric -0.02521699 Eh
Nuclear Repulsion 2326.2999129 Eh
Dispersion correction -0.021295177 Eh

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