GENERAL INFO

Title: Chlorfenvinphos_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386046
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 1.725387
Cl2 C19 1.726374
Cl3 C20 1.717914
P4 O8 1.473510
P4 O6 1.587326
P4 O7 1.578932
P4 O5 1.618570
O5 C10 1.375870
O6 C11 1.446184
O7 C12 1.446265
C9 C13 1.392203
C9 C10 1.473001
C9 C14 1.390411
C10 C20 1.326363
C11 H22 1.091695
C11 H21 1.088894
C11 C15 1.506491
C12 C16 1.507095
C12 H23 1.089172
C12 H24 1.091492
C13 C17 1.383610
C14 C18 1.384098
C14 H25 1.081856
C15 H27 1.090194
C15 H28 1.090705
C15 H26 1.089346
C16 H31 1.090470
C16 H29 1.089302
C16 H30 1.089895
C17 C19 1.385964
C17 H32 1.081141
C18 H33 1.080931
C18 C19 1.384790
C20 H34 1.082335

Solvation input

CPCM Dielectric -0.02535625Eh

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 -2488.80093524 Eh
Nuclear Repulsion 2319.34100451 Eh
Electronic Energy -4808.14193975 Eh
One Electron Energy -8042.66368849 Eh
Two Electron Energy 3234.52174874 Eh
Potential Energy -4971.52480251 Eh
Kinetic Energy 2482.72386728 Eh
Virial Ratio 2.00244774
Dispersion correction -0.021680100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.36366 -23.29524 1.06842
y 10.36731 -9.41141 0.95590
z -9.54412 10.51607 0.97195
μ [Debye] 4.40249

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80093524 Eh
Final Single Point Energy -2488.82261534
CPCM Dielectric -0.02535625 Eh
Nuclear Repulsion 2319.34100451 Eh
Dispersion correction -0.021680100 Eh

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