GENERAL INFO

Title: flurochloridone_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358116
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 1.082437
C2 C9 1.383369
C2 C3 1.389712
C3 C4 1.497331
C3 C5 1.385959
C4 F10 1.340636
C4 F12 1.335613
C4 F11 1.340329
C5 C6 1.394805
C5 H14 1.081143
C6 N22 1.402819
C6 C7 1.393470
C7 C9 1.385865
C7 H8 1.078944
C9 H13 1.081708
H15 C16 1.093815
C16 C23 1.520352
C16 Cl17 1.774710
C16 C18 1.525791
C18 C25 1.519515
C18 C19 1.530296
C18 H26 1.089255
C19 N22 1.460711
C19 H21 1.092840
C19 H20 1.089351
N22 C23 1.359930
C23 O24 1.208908
C25 H29 1.086655
C25 Cl28 1.797291
C25 H27 1.089409

Solvation input

CPCM Dielectric -0.02747684Eh

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 -1813.39976346 Eh
Nuclear Repulsion 1713.47263940 Eh
Electronic Energy -3526.87240286 Eh
One Electron Energy -5901.66305597 Eh
Two Electron Energy 2374.79065311 Eh
Potential Energy -3622.00186357 Eh
Kinetic Energy 1808.60210011 Eh
Virial Ratio 2.00265269
Dispersion correction -0.014175061 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.10443 7.78691 -0.31752
y 6.07938 -6.92297 -0.84360
z 1.15218 -1.46062 -0.30844
μ [Debye] 2.42153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39976346 Eh
Final Single Point Energy -1813.41393852
CPCM Dielectric -0.02747684 Eh
Nuclear Repulsion 1713.4726394 Eh
Dispersion correction -0.014175061 Eh

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