GENERAL INFO

Title: Chlorfenvinphos_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386044
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 1.726404
Cl2 C19 1.727408
Cl3 C20 1.718312
P4 O7 1.589381
P4 O8 1.473515
P4 O6 1.583718
P4 O5 1.617117
O5 C10 1.376851
O6 C11 1.444867
O7 C12 1.444571
C9 C13 1.391627
C9 C10 1.474448
C9 C14 1.390778
C10 C20 1.325935
C11 H21 1.091587
C11 H22 1.088535
C11 C15 1.509398
C12 C16 1.507951
C12 H23 1.091083
C12 H24 1.088781
C13 C17 1.384445
C14 H25 1.081797
C14 C18 1.383808
C15 H27 1.090262
C15 H26 1.090853
C15 H28 1.089960
C16 H31 1.090478
C16 H29 1.090925
C16 H30 1.089178
C17 H32 1.081313
C17 C19 1.385839
C18 H33 1.081099
C18 C19 1.385480
C20 H34 1.082427

Solvation input

CPCM Dielectric -0.02549665Eh

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 -2488.79902078 Eh
Nuclear Repulsion 2326.12657226 Eh
Electronic Energy -4814.92559304 Eh
One Electron Energy -8056.15258509 Eh
Two Electron Energy 3241.22699206 Eh
Potential Energy -4971.50591078 Eh
Kinetic Energy 2482.70689000 Eh
Virial Ratio 2.00245383
Dispersion correction -0.021394038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.44069 -23.64597 -0.20528
y 9.93521 -9.99169 -0.05648
z -17.50866 15.51373 -1.99493
μ [Debye] 5.09951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79902078 Eh
Final Single Point Energy -2488.82041482
CPCM Dielectric -0.02549665 Eh
Nuclear Repulsion 2326.12657226 Eh
Dispersion correction -0.021394038 Eh

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