GENERAL INFO

Title: Chlorfenvinphos_CONF109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386047
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 1.726453
Cl2 C19 1.727165
Cl3 C20 1.718689
P4 O8 1.472822
P4 O6 1.583384
P4 O5 1.616878
P4 O7 1.588589
O5 C10 1.376713
O6 C11 1.445408
O7 C12 1.444124
C9 C13 1.391233
C9 C10 1.474330
C9 C14 1.390819
C10 C20 1.326409
C11 H21 1.091668
C11 C15 1.509521
C11 H22 1.088631
C12 C16 1.507824
C12 H23 1.091075
C12 H24 1.088841
C13 C17 1.384331
C14 H25 1.081675
C14 C18 1.383669
C15 H27 1.090638
C15 H26 1.091220
C15 H28 1.090001
C16 H31 1.091128
C16 H30 1.090777
C16 H29 1.089151
C17 H32 1.081290
C17 C19 1.385946
C18 H33 1.081072
C18 C19 1.385512
C20 H34 1.082537

Solvation input

CPCM Dielectric -0.02544621Eh

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 -2488.79852019 Eh
Nuclear Repulsion 2330.08427053 Eh
Electronic Energy -4818.88279073 Eh
One Electron Energy -8064.05066770 Eh
Two Electron Energy 3245.16787697 Eh
Potential Energy -4971.50892726 Eh
Kinetic Energy 2482.71040707 Eh
Virial Ratio 2.00245220
Dispersion correction -0.021514555 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.94328 -23.22728 -0.28400
y 10.65356 -10.56609 0.08746
z -17.07080 15.08283 -1.98797
μ [Debye] 5.10917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79852019 Eh
Final Single Point Energy -2488.82003475
CPCM Dielectric -0.02544621 Eh
Nuclear Repulsion 2330.08427053 Eh
Dispersion correction -0.021514555 Eh

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