GENERAL INFO

Title: Chlorfenvinphos_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386048
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 1.725003
Cl2 C19 1.727483
Cl3 C20 1.715820
P4 O8 1.473555
P4 O5 1.616565
P4 O7 1.580214
P4 O6 1.589456
O5 C10 1.378423
O6 C11 1.443961
O7 C12 1.444230
C9 C10 1.474540
C9 C14 1.392388
C9 C13 1.392243
C10 C20 1.325826
C11 H22 1.091063
C11 H21 1.088699
C11 C15 1.508526
C12 C16 1.509588
C12 H24 1.091739
C12 H23 1.088493
C13 C17 1.386155
C14 C18 1.383018
C14 H25 1.082484
C15 H26 1.090728
C15 H28 1.090925
C15 H27 1.089536
C16 H30 1.089803
C16 H29 1.090815
C16 H31 1.090087
C17 C19 1.384305
C17 H32 1.081208
C18 C19 1.385946
C18 H33 1.081099
C20 H34 1.082360

Solvation input

CPCM Dielectric -0.02526605Eh

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 -2488.79864852 Eh
Nuclear Repulsion 2335.18863359 Eh
Electronic Energy -4823.98728211 Eh
One Electron Energy -8074.35082038 Eh
Two Electron Energy 3250.36353827 Eh
Potential Energy -4971.51450798 Eh
Kinetic Energy 2482.71585946 Eh
Virial Ratio 2.00245005
Dispersion correction -0.021515737 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.88687 -21.92007 -0.03319
y 15.20872 -14.16291 1.04580
z -11.72965 12.17493 0.44528
μ [Debye] 2.89037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79864852 Eh
Final Single Point Energy -2488.82016425
CPCM Dielectric -0.02526605 Eh
Nuclear Repulsion 2335.18863359 Eh
Dispersion correction -0.021515737 Eh

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