GENERAL INFO

Title: Chlorfenvinphos_CONF535_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385961
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 1.726684
Cl2 C19 1.727185
Cl3 C20 1.717282
P4 O5 1.623265
P4 O6 1.580735
P4 O7 1.583937
P4 O8 1.476061
O5 C10 1.379827
O6 C11 1.445805
O7 C12 1.444749
C9 C13 1.392195
C9 C10 1.474520
C9 C14 1.390981
C10 C20 1.326523
C11 H21 1.088555
C11 C15 1.509086
C11 H22 1.091376
C12 H23 1.091162
C12 H24 1.089008
C12 C16 1.507271
C13 C17 1.385102
C14 C18 1.383586
C14 H25 1.081333
C15 H27 1.089660
C15 H26 1.090499
C15 H28 1.090953
C16 H31 1.091024
C16 H30 1.089943
C16 H29 1.090351
C17 H32 1.081229
C17 C19 1.385296
C18 C19 1.385562
C18 H33 1.081042
C20 H34 1.082217

Solvation input

CPCM Dielectric -0.02322623Eh

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 -2488.80059183 Eh
Nuclear Repulsion 2292.76326723 Eh
Electronic Energy -4781.56385906 Eh
One Electron Energy -7989.91239710 Eh
Two Electron Energy 3208.34853804 Eh
Potential Energy -4971.51168323 Eh
Kinetic Energy 2482.71109140 Eh
Virial Ratio 2.00245276
Dispersion correction -0.020772443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.92597 -22.88280 1.04317
y 6.63481 -6.54259 0.09223
z -14.94309 14.29429 -0.64880
μ [Debye] 3.13133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80059183 Eh
Final Single Point Energy -2488.82136427
CPCM Dielectric -0.02322623 Eh
Nuclear Repulsion 2292.76326723 Eh
Dispersion correction -0.020772443 Eh

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