GENERAL INFO

Title: Chlorfenvinphos_CONF385_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385985
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 1.725033
Cl2 C19 1.726519
Cl3 C20 1.718873
P4 O6 1.579559
P4 O7 1.582565
P4 O5 1.621261
P4 O8 1.476324
O5 C10 1.376675
O6 C11 1.444204
O7 C12 1.448360
C9 C13 1.392430
C9 C14 1.391020
C9 C10 1.473746
C10 C20 1.326623
C11 H21 1.090996
C11 H22 1.091569
C11 C15 1.505668
C12 H23 1.089313
C12 C16 1.506818
C12 H24 1.092523
C13 C17 1.384295
C14 C18 1.383579
C14 H25 1.081769
C15 H26 1.090389
C15 H27 1.090412
C15 H28 1.090558
C16 H30 1.090945
C16 H31 1.090384
C16 H29 1.090686
C17 C19 1.385878
C17 H32 1.081220
C18 C19 1.385352
C18 H33 1.080978
C20 H34 1.082220

Solvation input

CPCM Dielectric -0.02372740Eh

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 -2488.80177361 Eh
Nuclear Repulsion 2303.20789526 Eh
Electronic Energy -4792.00966887 Eh
One Electron Energy -8010.89673436 Eh
Two Electron Energy 3218.88706548 Eh
Potential Energy -4971.52083333 Eh
Kinetic Energy 2482.71905972 Eh
Virial Ratio 2.00245002
Dispersion correction -0.020600446 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.07479 -24.89723 1.17756
y 12.35603 -11.81021 0.54582
z -18.62090 18.09263 -0.52827
μ [Debye] 3.56181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80177361 Eh
Final Single Point Energy -2488.82237406
CPCM Dielectric -0.0237274 Eh
Nuclear Repulsion 2303.20789526 Eh
Dispersion correction -0.020600446 Eh

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