Title: acifluorfen_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467273
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 1.722355
F2 C23 1.341139
F3 C23 1.338090
F4 C23 1.337282
O5 C11 1.353251
O5 C12 1.359290
O6 C24 1.239076
O7 C24 1.237926
O8 N10 1.212506
O9 N10 1.209188
N10 C16 1.445509
C11 C18 1.388224
C11 C17 1.392209
C12 C15 1.385140
C12 C21 1.393002
C13 C23 1.496119
C13 C20 1.389670
C13 C19 1.387335
C14 C15 1.392099
C14 C24 1.529917
C14 C16 1.393291
C15 H25 1.082861
C16 C22 1.393251
C17 C19 1.382719
C18 H26 1.082244
C18 C20 1.382917
C19 H27 1.081647
C20 H28 1.081561
C21 C22 1.374701
C21 H29 1.081790
C22 H30 1.080309

Solvation input

CPCM Dielectric -0.11474050Eh

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 -1727.94556893 Eh
Nuclear Repulsion 2131.51644007 Eh
Electronic Energy -3859.46200900 Eh
One Electron Energy -6633.59034362 Eh
Two Electron Energy 2774.12833461 Eh
Potential Energy -3450.70302737 Eh
Kinetic Energy 1722.75745844 Eh
Virial Ratio 2.00301152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

-1

Dipole moment

NUC ELEC TOTAL
x -17.56766 24.43071 6.86306
y 4.19495 1.50640 5.70135
z 4.23433 -4.49418 -0.25985
μ [Debye] 22.68823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.94556893 Eh
Dispersion correction -0.01436648 Eh
Final Single Point Energy -1727.95993541 Eh
CPCM Dielectric -0.1147405 Eh
Nuclear Repulsion 2131.51644007 Eh

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