GENERAL INFO

Title: flurochloridone_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358122
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H10Cl2F3NO
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
H1 C2 1.081031
C2 C9 1.385502
C2 C3 1.387471
C3 C4 1.498656
C3 C5 1.389468
C4 F12 1.338610
C4 F11 1.341927
C4 F10 1.336314
C5 H14 1.078913
C5 C6 1.394400
C6 C7 1.396387
C6 N22 1.400301
C7 C9 1.382900
C7 H8 1.081310
C9 H13 1.081749
H15 C16 1.093578
C16 C23 1.519805
C16 C18 1.522695
C16 Cl17 1.772420
C18 C25 1.513515
C18 C19 1.532077
C18 H26 1.091150
C19 N22 1.459538
C19 H21 1.092110
C19 H20 1.090754
N22 C23 1.359341
C23 O24 1.209590
C25 H29 1.088378
C25 Cl28 1.795728
C25 H27 1.087562

Solvation input

CPCM Dielectric -0.03338758Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
Cl 2.3800
N 1.8900
O 1.6280

Total SCF energy

Value Units
Total Energy -1813.39855966 Eh
Nuclear Repulsion 1766.66781821 Eh
Electronic Energy -3580.06637787 Eh
One Electron Energy -6009.63901018 Eh
Two Electron Energy 2429.57263231 Eh
Potential Energy -3622.01938013 Eh
Kinetic Energy 1808.62082047 Eh
Virial Ratio 2.00264165
Dispersion correction -0.014546440 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.49012 10.63053 -1.85958
y 9.95919 -8.46069 1.49850
z -19.12471 15.15549 -3.96921
μ [Debye] 11.77438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39855966 Eh
Final Single Point Energy -1813.4131061
CPCM Dielectric -0.03338758 Eh
Nuclear Repulsion 1766.66781821 Eh
Dispersion correction -0.014546440 Eh

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