GENERAL INFO

Title: Chlorfenvinphos_CONF532_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385962
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 1.728091
Cl2 C19 1.727402
Cl3 C20 1.717211
P4 O8 1.472619
P4 O7 1.577303
P4 O6 1.582550
P4 O5 1.627252
O5 C10 1.376656
O6 C11 1.443832
O7 C12 1.441547
C9 C10 1.474933
C9 C13 1.391381
C9 C14 1.391289
C10 C20 1.326037
C11 H22 1.088654
C11 H21 1.090974
C11 C15 1.509925
C12 C16 1.509080
C12 H23 1.088766
C12 H24 1.090908
C13 C17 1.384914
C14 C18 1.383304
C14 H25 1.081418
C15 H28 1.090661
C15 H27 1.089718
C15 H26 1.090093
C16 H31 1.089400
C16 H30 1.090647
C16 H29 1.090267
C17 H32 1.081159
C17 C19 1.385106
C18 C19 1.385728
C18 H33 1.081150
C20 H34 1.082542

Solvation input

CPCM Dielectric -0.02535692Eh

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 -2488.79873571 Eh
Nuclear Repulsion 2311.82771395 Eh
Electronic Energy -4800.62644966 Eh
One Electron Energy -8027.49734353 Eh
Two Electron Energy 3226.87089387 Eh
Potential Energy -4971.50857347 Eh
Kinetic Energy 2482.70983776 Eh
Virial Ratio 2.00245252
Dispersion correction -0.021903409 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.21042 -25.60585 1.60457
y 7.59488 -7.43088 0.16400
z -6.43834 7.58737 1.14903
μ [Debye] 5.03367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79873571 Eh
Final Single Point Energy -2488.82063912
CPCM Dielectric -0.02535692 Eh
Nuclear Repulsion 2311.82771395 Eh
Dispersion correction -0.021903409 Eh

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