GENERAL INFO

Title: Chlorfenvinphos_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385965
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 1.725298
Cl2 C19 1.727509
Cl3 C20 1.718285
P4 O8 1.474035
P4 O7 1.577294
P4 O5 1.623532
P4 O6 1.587633
O5 C10 1.374626
O6 C11 1.442677
O7 C12 1.443414
C9 C13 1.391941
C9 C10 1.475281
C9 C14 1.390619
C10 C20 1.326316
C11 C15 1.508533
C11 H21 1.091238
C11 H22 1.089101
C12 H24 1.091143
C12 H23 1.088669
C12 C16 1.508825
C13 C17 1.384033
C14 H25 1.081892
C14 C18 1.384351
C15 H26 1.090155
C15 H27 1.091001
C15 H28 1.090612
C16 H30 1.090169
C16 H31 1.090861
C16 H29 1.090105
C17 C19 1.385951
C17 H32 1.081270
C18 C19 1.385363
C18 H33 1.081122
C20 H34 1.082363

Solvation input

CPCM Dielectric -0.02503996Eh

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 -2488.79957648 Eh
Nuclear Repulsion 2331.39942830 Eh
Electronic Energy -4820.19900478 Eh
One Electron Energy -8066.71326799 Eh
Two Electron Energy 3246.51426322 Eh
Potential Energy -4971.50878607 Eh
Kinetic Energy 2482.70920959 Eh
Virial Ratio 2.00245311
Dispersion correction -0.021952763 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.01090 -26.88052 1.13038
y 13.78104 -12.51195 1.26909
z -8.06203 8.97356 0.91153
μ [Debye] 4.90194

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79957648 Eh
Final Single Point Energy -2488.82152924
CPCM Dielectric -0.02503996 Eh
Nuclear Repulsion 2331.3994283 Eh
Dispersion correction -0.021952763 Eh

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