GENERAL INFO

Title: Chlorfenvinphos_CONF382_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385986
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 1.727196
Cl2 C19 1.726754
Cl3 C20 1.718123
P4 O6 1.577278
P4 O7 1.580656
P4 O5 1.630630
P4 O8 1.473714
O5 C10 1.376622
O6 C11 1.445645
O7 C12 1.447442
C9 C10 1.474403
C9 C14 1.391306
C9 C13 1.391593
C10 C20 1.325958
C11 H21 1.091279
C11 C15 1.505328
C11 H22 1.090927
C12 H24 1.092379
C12 C16 1.507621
C12 H23 1.088845
C13 C17 1.384372
C14 H25 1.081602
C14 C18 1.383242
C15 H26 1.090216
C15 H28 1.090281
C15 H27 1.090161
C16 H30 1.090709
C16 H31 1.089595
C16 H29 1.090241
C17 H32 1.081142
C17 C19 1.385709
C18 C19 1.385341
C18 H33 1.081033
C20 H34 1.082490

Solvation input

CPCM Dielectric -0.02482168Eh

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 -2488.80197043 Eh
Nuclear Repulsion 2301.40043568 Eh
Electronic Energy -4790.20240611 Eh
One Electron Energy -8006.99620697 Eh
Two Electron Energy 3216.79380086 Eh
Potential Energy -4971.51810478 Eh
Kinetic Energy 2482.71613435 Eh
Virial Ratio 2.00245128
Dispersion correction -0.020722859 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.30300 -26.56971 1.73329
y 8.63102 -8.54532 0.08570
z -14.17128 14.74382 0.57254
μ [Debye] 4.64492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80197043 Eh
Final Single Point Energy -2488.82269329
CPCM Dielectric -0.02482168 Eh
Nuclear Repulsion 2301.40043568 Eh
Dispersion correction -0.020722859 Eh

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