GENERAL INFO

Title: Chlorfenvinphos_CONF121_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386041
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 1.723569
Cl2 C19 1.727247
Cl3 C20 1.715462
P4 O5 1.617263
P4 O7 1.585193
P4 O8 1.474070
P4 O6 1.581976
O5 C10 1.377006
O6 C11 1.445413
O7 C12 1.443285
C9 C14 1.393854
C9 C13 1.392749
C9 C10 1.474497
C10 C20 1.327071
C11 H22 1.092240
C11 C15 1.507688
C11 H21 1.089299
C12 H24 1.088428
C12 C16 1.508773
C12 H23 1.091414
C13 C17 1.386711
C14 C18 1.381841
C14 H25 1.082321
C15 H28 1.090818
C15 H26 1.089690
C15 H27 1.090283
C16 H31 1.090680
C16 H29 1.090982
C16 H30 1.089561
C17 C19 1.383227
C17 H32 1.081153
C18 C19 1.386372
C18 H33 1.081088
C20 H34 1.082372

Solvation input

CPCM Dielectric -0.02447320Eh

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 -2488.79825146 Eh
Nuclear Repulsion 2337.45817948 Eh
Electronic Energy -4826.25643094 Eh
One Electron Energy -8078.69134720 Eh
Two Electron Energy 3252.43491626 Eh
Potential Energy -4971.51782333 Eh
Kinetic Energy 2482.71957188 Eh
Virial Ratio 2.00244840
Dispersion correction -0.021429220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.99255 -26.15218 -0.15963
y 11.96487 -10.95426 1.01060
z -7.91121 8.57674 0.66553
μ [Debye] 3.10237

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79825146 Eh
Final Single Point Energy -2488.81968068
CPCM Dielectric -0.0244732 Eh
Nuclear Repulsion 2337.45817948 Eh
Dispersion correction -0.021429220 Eh

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