GENERAL INFO

Title: flurochloridone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358125
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 1.080897
C2 C9 1.386999
C2 C3 1.385241
C3 C5 1.389328
C3 C4 1.497761
C4 F12 1.334767
C4 F11 1.340203
C4 F10 1.340958
C5 C6 1.392769
C5 H14 1.081673
C6 N22 1.402533
C6 C7 1.398441
C7 C9 1.383135
C7 H8 1.077290
C9 H13 1.081826
H15 C16 1.087534
C16 C18 1.515130
C16 C23 1.519360
C16 Cl17 1.804304
C18 H26 1.094912
C18 C19 1.523565
C18 C25 1.509184
C19 N22 1.459404
C19 H20 1.094297
C19 H21 1.088604
N22 C23 1.362094
C23 O24 1.210436
C25 H27 1.087242
C25 Cl28 1.797844
C25 H29 1.088372

Solvation input

CPCM Dielectric -0.02528863Eh

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 -1813.40037605 Eh
Nuclear Repulsion 1716.44100525 Eh
Electronic Energy -3529.84138130 Eh
One Electron Energy -5907.69038838 Eh
Two Electron Energy 2377.84900708 Eh
Potential Energy -3622.01763856 Eh
Kinetic Energy 1808.61726251 Eh
Virial Ratio 2.00264462
Dispersion correction -0.014048210 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.49462 8.64703 -0.84759
y 9.39577 -9.70911 -0.31334
z -6.74137 5.91247 -0.82890
μ [Debye] 3.11685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.40037605 Eh
Final Single Point Energy -1813.41442426
CPCM Dielectric -0.02528863 Eh
Nuclear Repulsion 1716.44100525 Eh
Dispersion correction -0.014048210 Eh

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