GENERAL INFO

Title: flurochloridone_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358124
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 1.081715
C2 C9 1.383476
C2 C3 1.389943
C3 C5 1.387029
C3 C4 1.498244
C4 F11 1.342366
C4 F12 1.339251
C4 F10 1.336725
C5 H14 1.079101
C5 C6 1.395137
C6 C7 1.392463
C6 N22 1.402842
C7 C9 1.385186
C7 H8 1.081871
C9 H13 1.081549
H15 C16 1.093536
C16 C23 1.519839
C16 Cl17 1.777660
C16 C18 1.526040
C18 C19 1.531402
C18 C25 1.519828
C18 H26 1.089350
C19 H21 1.092669
C19 N22 1.459915
C19 H20 1.089185
N22 C23 1.357787
C23 O24 1.209249
C25 H27 1.089536
C25 H29 1.086965
C25 Cl28 1.793982

Solvation input

CPCM Dielectric -0.02893210Eh

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 -1813.39996500 Eh
Nuclear Repulsion 1719.62866227 Eh
Electronic Energy -3533.02862727 Eh
One Electron Energy -5914.41212477 Eh
Two Electron Energy 2381.38349749 Eh
Potential Energy -3622.00251339 Eh
Kinetic Energy 1808.60254838 Eh
Virial Ratio 2.00265255
Dispersion correction -0.014179970 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.81909 8.67390 -1.14519
y 8.14363 -7.10080 1.04284
z -13.59231 10.88120 -2.71112
μ [Debye] 7.93640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.399965 Eh
Final Single Point Energy -1813.41414497
CPCM Dielectric -0.0289321 Eh
Nuclear Repulsion 1719.62866227 Eh
Dispersion correction -0.014179970 Eh

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