GENERAL INFO

Title: Chlorfenvinphos_CONF315_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385994
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 1.724120
Cl2 C19 1.726855
Cl3 C20 1.716316
P4 O7 1.577839
P4 O8 1.473335
P4 O6 1.588192
P4 O5 1.619233
O5 C10 1.378054
O6 C11 1.444687
O7 C12 1.443378
C9 C13 1.392828
C9 C10 1.475266
C9 C14 1.393514
C10 C20 1.326358
C11 H21 1.092461
C11 H22 1.089379
C11 C15 1.508245
C12 C16 1.508206
C12 H23 1.088539
C12 H24 1.091714
C13 C17 1.387090
C14 H25 1.082544
C14 C18 1.382050
C15 H27 1.090394
C15 H28 1.089684
C15 H26 1.090817
C16 H31 1.090088
C16 H29 1.090169
C16 H30 1.090689
C17 C19 1.383587
C17 H32 1.081331
C18 C19 1.386066
C18 H33 1.081150
C20 H34 1.082077

Solvation input

CPCM Dielectric -0.02576234Eh

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 -2488.79836864 Eh
Nuclear Repulsion 2335.79979662 Eh
Electronic Energy -4824.59816526 Eh
One Electron Energy -8075.38856345 Eh
Two Electron Energy 3250.79039819 Eh
Potential Energy -4971.51341339 Eh
Kinetic Energy 2482.71504475 Eh
Virial Ratio 2.00245027
Dispersion correction -0.021357993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.72634 -24.13136 -0.40502
y 17.83568 -16.59760 1.23808
z -13.40005 13.23958 -0.16046
μ [Debye] 3.33610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79836864 Eh
Final Single Point Energy -2488.81972664
CPCM Dielectric -0.02576234 Eh
Nuclear Repulsion 2335.79979662 Eh
Dispersion correction -0.021357993 Eh

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