GENERAL INFO

Title: Chlorfenvinphos_CONF498_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385969
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 1.725477
Cl2 C19 1.727101
Cl3 C20 1.715114
P4 O8 1.475583
P4 O5 1.621501
P4 O6 1.581439
P4 O7 1.582795
O5 C10 1.380652
O6 C11 1.447065
O7 C12 1.444752
C9 C13 1.391960
C9 C10 1.474385
C9 C14 1.392249
C10 C20 1.325599
C11 H22 1.090819
C11 H21 1.091650
C11 C15 1.506015
C12 H24 1.091048
C12 C16 1.508846
C12 H23 1.088776
C13 C17 1.386050
C14 H25 1.082508
C14 C18 1.382786
C15 H26 1.090701
C15 H27 1.090313
C15 H28 1.090391
C16 H29 1.090778
C16 H30 1.090206
C16 H31 1.090680
C17 H32 1.081275
C17 C19 1.384561
C18 H33 1.081152
C18 C19 1.385868
C20 H34 1.082258

Solvation input

CPCM Dielectric -0.02489916Eh

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 -2488.80105354 Eh
Nuclear Repulsion 2282.77479638 Eh
Electronic Energy -4771.57584992 Eh
One Electron Energy -7970.13989143 Eh
Two Electron Energy 3198.56404151 Eh
Potential Energy -4971.51854259 Eh
Kinetic Energy 2482.71748905 Eh
Virial Ratio 2.00245037
Dispersion correction -0.019295199 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.02885 -36.03949 0.98936
y 6.82509 -7.14998 -0.32489
z -15.30713 13.84363 -1.46350
μ [Debye] 4.56549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80105354 Eh
Final Single Point Energy -2488.82034874
CPCM Dielectric -0.02489916 Eh
Nuclear Repulsion 2282.77479638 Eh
Dispersion correction -0.019295199 Eh

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