Title: acifluorfen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467271
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C14H6ClF3NO5
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 -1

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.720569
F2 C23 1.336863
F3 C23 1.340764
F4 C23 1.336108
O5 C11 1.362290
O5 C12 1.358538
O6 C24 1.238663
O7 C24 1.238806
O8 N10 1.213243
O9 N10 1.209448
N10 C16 1.443821
C11 C17 1.391341
C11 C18 1.383400
C12 C15 1.384534
C12 C21 1.394390
C13 C23 1.498602
C13 C19 1.389053
C13 C20 1.388610
C14 C15 1.392427
C14 C24 1.528583
C14 C16 1.393065
C15 H25 1.083485
C16 C22 1.394621
C17 C19 1.383404
C18 C20 1.384581
C18 H26 1.082266
C19 H27 1.081973
C20 H28 1.081263
C21 C22 1.373702
C21 H29 1.081861
C22 H30 1.080514

Solvation input

CPCM Dielectric -0.11841749Eh

Parameters:

Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1727.94576500 Eh
Nuclear Repulsion 2164.73989187 Eh
Electronic Energy -3892.68565687 Eh
One Electron Energy -6700.70312433 Eh
Two Electron Energy 2808.01746747 Eh
Potential Energy -3450.70175137 Eh
Kinetic Energy 1722.75598637 Eh
Virial Ratio 2.00301249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

-1

Dipole moment

NUC ELEC TOTAL
x -15.12248 21.91570 6.79322
y 7.43153 -1.67672 5.75482
z 5.80633 -6.30538 -0.49904
μ [Debye] 22.66549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.945765 Eh
Dispersion correction -0.01503426 Eh
Final Single Point Energy -1727.96079926 Eh
CPCM Dielectric -0.11841749 Eh
Nuclear Repulsion 2164.73989187 Eh

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