GENERAL INFO

Title: Chlorfenvinphos_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385957
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 1.722875
Cl2 C19 1.727062
Cl3 C20 1.716883
P4 O5 1.618558
P4 O7 1.583217
P4 O6 1.586172
P4 O8 1.474651
O5 C10 1.373047
O6 C11 1.445923
O7 C12 1.446578
C9 C13 1.393064
C9 C10 1.474250
C9 C14 1.391998
C10 C20 1.327325
C11 H21 1.088589
C11 H22 1.091202
C11 C15 1.510103
C12 H23 1.092306
C12 H24 1.088761
C12 C16 1.506899
C13 C17 1.385003
C14 H25 1.082180
C14 C18 1.383448
C15 H27 1.091097
C15 H28 1.089993
C15 H26 1.090875
C16 H31 1.090605
C16 H30 1.089507
C16 H29 1.089847
C17 C19 1.384992
C17 H32 1.081179
C18 H33 1.080952
C18 C19 1.385238
C20 H34 1.082220

Solvation input

CPCM Dielectric -0.02429843Eh

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 -2488.79923012 Eh
Nuclear Repulsion 2316.37262047 Eh
Electronic Energy -4805.17185058 Eh
One Electron Energy -8037.53536237 Eh
Two Electron Energy 3232.36351179 Eh
Potential Energy -4971.51741736 Eh
Kinetic Energy 2482.71818724 Eh
Virial Ratio 2.00244935
Dispersion correction -0.020776458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.27119 -25.75271 1.51847
y 7.89861 -8.05203 -0.15343
z -14.72294 13.57296 -1.14998
μ [Debye] 4.85727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79923012 Eh
Final Single Point Energy -2488.82000657
CPCM Dielectric -0.02429843 Eh
Nuclear Repulsion 2316.37262047 Eh
Dispersion correction -0.020776458 Eh

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