GENERAL INFO

Title: Chlorfenvinphos_CONF561_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385956
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 1.724768
Cl2 C19 1.726857
Cl3 C20 1.715304
P4 O6 1.587266
P4 O8 1.472748
P4 O7 1.580357
P4 O5 1.617453
O5 C10 1.378592
O6 C11 1.444805
O7 C12 1.445877
C9 C13 1.392164
C9 C14 1.392891
C9 C10 1.474806
C10 C20 1.326017
C11 C15 1.504501
C11 H21 1.091129
C11 H22 1.092212
C12 C16 1.504968
C12 H24 1.090701
C12 H23 1.092144
C13 C17 1.385994
C14 H25 1.082429
C14 C18 1.382863
C15 H28 1.090317
C15 H27 1.089894
C15 H26 1.090377
C16 H30 1.090087
C16 H31 1.090591
C16 H29 1.090543
C17 C19 1.384347
C17 H32 1.081278
C18 H33 1.081108
C18 C19 1.385658
C20 H34 1.082448

Solvation input

CPCM Dielectric -0.02674402Eh

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 -2488.80125913 Eh
Nuclear Repulsion 2345.73477119 Eh
Electronic Energy -4834.53603032 Eh
One Electron Energy -8094.79309716 Eh
Two Electron Energy 3260.25706684 Eh
Potential Energy -4971.52132535 Eh
Kinetic Energy 2482.72006622 Eh
Virial Ratio 2.00244941
Dispersion correction -0.022175520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.59142 -21.03301 -0.44159
y 13.17393 -12.03084 1.14309
z -5.23971 6.06900 0.82928
μ [Debye] 3.76097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80125913 Eh
Final Single Point Energy -2488.82343465
CPCM Dielectric -0.02674402 Eh
Nuclear Repulsion 2345.73477119 Eh
Dispersion correction -0.022175520 Eh

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