GENERAL INFO

Title: Chlorfenvinphos_CONF499_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385968
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 1.725467
Cl2 C19 1.727019
Cl3 C20 1.714801
P4 O7 1.582538
P4 O6 1.580950
P4 O8 1.475188
P4 O5 1.621778
O5 C10 1.379986
O6 C11 1.444997
O7 C12 1.445876
C9 C10 1.474417
C9 C14 1.392805
C9 C13 1.392109
C10 C20 1.325662
C11 H21 1.091998
C11 C15 1.505509
C11 H22 1.090493
C12 H24 1.090952
C12 H23 1.088367
C12 C16 1.508587
C13 C17 1.386183
C14 H25 1.082475
C14 C18 1.382573
C15 H26 1.090618
C15 H27 1.090467
C15 H28 1.090187
C16 H30 1.091008
C16 H31 1.090089
C16 H29 1.090715
C17 C19 1.384344
C17 H32 1.081160
C18 C19 1.386136
C18 H33 1.081111
C20 H34 1.082217

Solvation input

CPCM Dielectric -0.02521918Eh

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 -2488.80061353 Eh
Nuclear Repulsion 2290.06491096 Eh
Electronic Energy -4778.86552449 Eh
One Electron Energy -7984.66381335 Eh
Two Electron Energy 3205.79828886 Eh
Potential Energy -4971.52717146 Eh
Kinetic Energy 2482.72655793 Eh
Virial Ratio 2.00244653
Dispersion correction -0.019565211 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.99679 -35.05835 0.93845
y 7.15498 -7.59411 -0.43913
z -15.83340 14.36652 -1.46688
μ [Debye] 4.56482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80061353 Eh
Final Single Point Energy -2488.82017875
CPCM Dielectric -0.02521918 Eh
Nuclear Repulsion 2290.06491096 Eh
Dispersion correction -0.019565211 Eh

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