GENERAL INFO

Title: Chlorfenvinphos_CONF562_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385955
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 1.726709
Cl2 C19 1.727700
Cl3 C20 1.718220
P4 O6 1.578228
P4 O7 1.580023
P4 O8 1.473601
P4 O5 1.629533
O5 C10 1.377777
O6 C11 1.444988
O7 C12 1.447127
C9 C13 1.391278
C9 C10 1.473445
C9 C14 1.389996
C10 C20 1.326023
C11 H21 1.090596
C11 H22 1.088744
C11 C15 1.508483
C12 H24 1.091390
C12 H23 1.088452
C12 C16 1.506078
C13 C17 1.383755
C14 H25 1.082171
C14 C18 1.384227
C15 H26 1.090988
C15 H27 1.090060
C15 H28 1.089213
C16 H31 1.089368
C16 H29 1.090455
C16 H30 1.089470
C17 C19 1.385249
C17 H32 1.081164
C18 C19 1.385377
C18 H33 1.080818
C20 H34 1.081751

Solvation input

CPCM Dielectric -0.02562032Eh

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 -2488.80001276 Eh
Nuclear Repulsion 2286.31126719 Eh
Electronic Energy -4775.11127995 Eh
One Electron Energy -7976.31299276 Eh
Two Electron Energy 3201.20171281 Eh
Potential Energy -4971.51318881 Eh
Kinetic Energy 2482.71317605 Eh
Virial Ratio 2.00245169
Dispersion correction -0.020917221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.33823 -29.37420 0.96403
y 8.82381 -7.56451 1.25930
z -8.13592 9.12164 0.98572
μ [Debye] 4.74632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80001276 Eh
Final Single Point Energy -2488.82092998
CPCM Dielectric -0.02562032 Eh
Nuclear Repulsion 2286.31126719 Eh
Dispersion correction -0.020917221 Eh

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