GENERAL INFO

Title: Chlorfenvinphos_CONF462_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385971
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 1.725575
Cl2 C19 1.727393
Cl3 C20 1.715304
P4 O8 1.472849
P4 O5 1.621002
P4 O6 1.578950
P4 O7 1.588316
O5 C10 1.380940
O6 C11 1.445307
O7 C12 1.443128
C9 C13 1.392448
C9 C10 1.474204
C9 C14 1.392155
C10 C20 1.326006
C11 H21 1.091078
C11 C15 1.505918
C11 H22 1.091889
C12 H24 1.091497
C12 C16 1.509691
C12 H23 1.089628
C13 C17 1.385520
C14 H25 1.082615
C14 C18 1.383379
C15 H28 1.090611
C15 H26 1.090590
C15 H27 1.090631
C16 H31 1.091201
C16 H29 1.090808
C16 H30 1.090993
C17 H32 1.081327
C17 C19 1.385026
C18 H33 1.081392
C18 C19 1.385875
C20 H34 1.082366

Solvation input

CPCM Dielectric -0.02742575Eh

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 -2488.80110863 Eh
Nuclear Repulsion 2300.71710989 Eh
Electronic Energy -4789.51821851 Eh
One Electron Energy -8005.41225336 Eh
Two Electron Energy 3215.89403485 Eh
Potential Energy -4971.50253343 Eh
Kinetic Energy 2482.70142480 Eh
Virial Ratio 2.00245687
Dispersion correction -0.020224180 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.11722 -31.96587 0.15136
y 6.96114 -7.26648 -0.30534
z -20.82833 18.16476 -2.66358
μ [Debye] 6.82546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80110863 Eh
Final Single Point Energy -2488.82133281
CPCM Dielectric -0.02742575 Eh
Nuclear Repulsion 2300.71710989 Eh
Dispersion correction -0.020224180 Eh

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