GENERAL INFO

Title: flurochloridone_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358123
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 1.081815
C2 C9 1.384539
C2 C3 1.389629
C3 C4 1.498616
C3 C5 1.386651
C4 F10 1.337067
C4 F11 1.340846
C4 F12 1.337957
C5 H14 1.078372
C5 C6 1.393937
C6 N22 1.401038
C6 C7 1.392260
C7 C9 1.385308
C7 H8 1.082008
C9 H13 1.081578
H15 C16 1.093503
C16 C18 1.523897
C16 C23 1.517722
C16 Cl17 1.772560
C18 H26 1.091307
C18 C19 1.533309
C18 C25 1.511711
C19 N22 1.458782
C19 H21 1.091697
C19 H20 1.090681
N22 C23 1.356320
C23 O24 1.210126
C25 H27 1.087726
C25 H29 1.088308
C25 Cl28 1.796624

Solvation input

CPCM Dielectric -0.03370778Eh

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 -1813.39850050 Eh
Nuclear Repulsion 1768.83203259 Eh
Electronic Energy -3582.23053308 Eh
One Electron Energy -6014.01037134 Eh
Two Electron Energy 2431.77983826 Eh
Potential Energy -3622.03689967 Eh
Kinetic Energy 1808.63839917 Eh
Virial Ratio 2.00263187
Dispersion correction -0.014683577 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.07196 10.29662 -1.77533
y 13.25372 -11.20351 2.05021
z -17.33149 13.60098 -3.73051
μ [Debye] 11.72314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.3985005 Eh
Final Single Point Energy -1813.41318407
CPCM Dielectric -0.03370778 Eh
Nuclear Repulsion 1768.83203259 Eh
Dispersion correction -0.014683577 Eh

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