GENERAL INFO

Title: flurochloridone_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358115
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 1.080988
C2 C9 1.387543
C2 C3 1.385342
C3 C4 1.497594
C3 C5 1.389516
C4 F12 1.340754
C4 F10 1.334778
C4 F11 1.340769
C5 C6 1.391838
C5 H14 1.082203
C6 N22 1.399881
C6 C7 1.397664
C7 C9 1.383240
C7 H8 1.078077
C9 H13 1.081886
H15 C16 1.093716
C16 C18 1.523323
C16 C23 1.518651
C16 Cl17 1.772362
C18 C19 1.532281
C18 H26 1.091273
C18 C25 1.513321
C19 N22 1.459871
C19 H20 1.091020
C19 H21 1.092174
N22 C23 1.358752
C23 O24 1.209653
C25 H29 1.088329
C25 H27 1.087551
C25 Cl28 1.795645

Solvation input

CPCM Dielectric -0.03122214Eh

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 -1813.39869190 Eh
Nuclear Repulsion 1754.55468662 Eh
Electronic Energy -3567.95337851 Eh
One Electron Energy -5984.78583949 Eh
Two Electron Energy 2416.83246097 Eh
Potential Energy -3622.02600662 Eh
Kinetic Energy 1808.62731472 Eh
Virial Ratio 2.00263812
Dispersion correction -0.014555070 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.36190 7.97702 -0.38488
y 0.09685 -2.35966 -2.26280
z -1.06955 0.45380 -0.61575
μ [Debye] 6.04047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.3986919 Eh
Final Single Point Energy -1813.41324697
CPCM Dielectric -0.03122214 Eh
Nuclear Repulsion 1754.55468662 Eh
Dispersion correction -0.014555070 Eh

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