GENERAL INFO

Title: Chlorfenvinphos_CONF266_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386011
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 1.726333
Cl2 C19 1.727054
Cl3 C20 1.717497
P4 O5 1.615213
P4 O8 1.473557
P4 O6 1.583323
P4 O7 1.587513
O5 C10 1.375533
O6 C11 1.445944
O7 C12 1.444797
C9 C10 1.472280
C9 C14 1.391201
C9 C13 1.392896
C10 C20 1.327533
C11 C15 1.508379
C11 H22 1.092571
C11 H21 1.088748
C12 H23 1.089503
C12 H24 1.091250
C12 C16 1.508456
C13 C17 1.384021
C14 H25 1.082021
C14 C18 1.383606
C15 H26 1.090287
C15 H28 1.089525
C15 H27 1.090912
C16 H31 1.090313
C16 H30 1.090808
C16 H29 1.090574
C17 C19 1.385506
C17 H32 1.081374
C18 C19 1.385175
C18 H33 1.081159
C20 H34 1.082427

Solvation input

CPCM Dielectric -0.02560208Eh

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 -2488.80004870 Eh
Nuclear Repulsion 2309.05057091 Eh
Electronic Energy -4797.85061962 Eh
One Electron Energy -8021.83495015 Eh
Two Electron Energy 3223.98433053 Eh
Potential Energy -4971.51686197 Eh
Kinetic Energy 2482.71681326 Eh
Virial Ratio 2.00245023
Dispersion correction -0.020569399 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.53362 -29.70196 -0.16834
y 4.00195 -4.64341 -0.64146
z -19.97771 17.93412 -2.04359
μ [Debye] 5.46105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.8000487 Eh
Final Single Point Energy -2488.8206181
CPCM Dielectric -0.02560208 Eh
Nuclear Repulsion 2309.05057091 Eh
Dispersion correction -0.020569399 Eh

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