GENERAL INFO

Title: flurochloridone_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358113
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 1.081146
C2 C9 1.384530
C2 C3 1.388156
C3 C4 1.498058
C3 C5 1.388688
C4 F11 1.336873
C4 F10 1.337626
C4 F12 1.342358
C5 C6 1.394927
C5 H14 1.078108
C6 C7 1.395295
C6 N22 1.404452
C7 C9 1.383613
C7 H8 1.081125
C9 H13 1.081295
H15 C16 1.086936
C16 C23 1.518673
C16 C18 1.515165
C16 Cl17 1.800916
C18 H26 1.094174
C18 C25 1.506856
C18 C19 1.524402
C19 N22 1.460712
C19 H20 1.093494
C19 H21 1.088260
N22 C23 1.359576
C23 O24 1.213817
C25 H29 1.087293
C25 Cl28 1.794031
C25 H27 1.088047

Solvation input

CPCM Dielectric -0.03567833Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
Cl 2.3800
N 1.8900
O 1.5200

Total SCF energy

Value Units
Total Energy -1813.39234526 Eh
Nuclear Repulsion 1708.33711046 Eh
Electronic Energy -3521.72945573 Eh
One Electron Energy -5891.96001333 Eh
Two Electron Energy 2370.23055761 Eh
Potential Energy -3622.00866476 Eh
Kinetic Energy 1808.61631950 Eh
Virial Ratio 2.00264071
Dispersion correction -0.013893175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.01364 8.90077 -1.11287
y 6.01402 -5.01757 0.99645
z 14.44749 -10.94245 3.50504
μ [Debye] 9.68445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39234526 Eh
Final Single Point Energy -1813.40623844
CPCM Dielectric -0.03567833 Eh
Nuclear Repulsion 1708.33711046 Eh
Dispersion correction -0.013893175 Eh

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