GENERAL INFO

Title: Chlorfenvinphos_CONF278_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386005
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 1.726034
Cl2 C19 1.727158
Cl3 C20 1.720892
P4 O6 1.577491
P4 O8 1.473339
P4 O7 1.585625
P4 O5 1.621603
O5 C10 1.370358
O6 C11 1.443787
O7 C12 1.443608
C9 C13 1.392250
C9 C14 1.391607
C9 C10 1.475342
C10 C20 1.329384
C11 C15 1.505688
C11 H22 1.090897
C11 H21 1.091056
C12 C16 1.508169
C12 H23 1.088744
C12 H24 1.091329
C13 C17 1.385016
C14 H25 1.082006
C14 C18 1.383652
C15 H28 1.090233
C15 H26 1.090435
C15 H27 1.090354
C16 H31 1.090283
C16 H29 1.090701
C16 H30 1.090870
C17 C19 1.385559
C17 H32 1.081413
C18 C19 1.385349
C18 H33 1.081228
C20 H34 1.081877

Solvation input

CPCM Dielectric -0.02490400Eh

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 -2488.80110143 Eh
Nuclear Repulsion 2256.74422801 Eh
Electronic Energy -4745.54532944 Eh
One Electron Energy -7917.04226960 Eh
Two Electron Energy 3171.49694016 Eh
Potential Energy -4971.49368491 Eh
Kinetic Energy 2482.69258348 Eh
Virial Ratio 2.00246044
Dispersion correction -0.019343589 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.79639 -35.33979 0.45660
y 8.93130 -8.41874 0.51256
z -0.41152 1.99875 1.58723
μ [Debye] 4.39554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80110143 Eh
Final Single Point Energy -2488.82044502
CPCM Dielectric -0.024904 Eh
Nuclear Repulsion 2256.74422801 Eh
Dispersion correction -0.019343589 Eh

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