GENERAL INFO

Title: Chlorfenvinphos_CONF153_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386035
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 1.724524
Cl2 C19 1.726539
Cl3 C20 1.718759
P4 O5 1.620658
P4 O7 1.584560
P4 O6 1.581963
P4 O8 1.475251
O5 C10 1.373929
O6 C11 1.445750
O7 C12 1.445335
C9 C10 1.474731
C9 C14 1.390786
C9 C13 1.391962
C10 C20 1.326841
C11 C15 1.505924
C11 H21 1.090689
C11 H22 1.090338
C12 C16 1.508873
C12 H23 1.088537
C12 H24 1.091414
C13 C17 1.383612
C14 C18 1.384175
C14 H25 1.081964
C15 H26 1.090550
C15 H28 1.090353
C15 H27 1.090339
C16 H31 1.090781
C16 H30 1.090057
C16 H29 1.090570
C17 H32 1.081255
C17 C19 1.386009
C18 C19 1.385285
C18 H33 1.081112
C20 H34 1.082197

Solvation input

CPCM Dielectric -0.02443692Eh

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 -2488.79982385 Eh
Nuclear Repulsion 2289.97201447 Eh
Electronic Energy -4778.77183832 Eh
One Electron Energy -7984.61899820 Eh
Two Electron Energy 3205.84715987 Eh
Potential Energy -4971.51335260 Eh
Kinetic Energy 2482.71352875 Eh
Virial Ratio 2.00245147
Dispersion correction -0.019875666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.91979 -33.53092 1.38887
y 10.04835 -10.33777 -0.28942
z -17.20383 16.03030 -1.17353
μ [Debye] 4.67988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79982385 Eh
Final Single Point Energy -2488.81969952
CPCM Dielectric -0.02443692 Eh
Nuclear Repulsion 2289.97201447 Eh
Dispersion correction -0.019875666 Eh

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