GENERAL INFO

Title: flurochloridone_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358109
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 1.080774
C2 C9 1.386423
C2 C3 1.386835
C3 C4 1.497983
C3 C5 1.389355
C4 F11 1.341041
C4 F12 1.339857
C4 F10 1.335046
C5 H14 1.078607
C5 C6 1.392794
C6 C7 1.395538
C6 N22 1.401370
C7 C9 1.383133
C7 H8 1.081399
C9 H13 1.081183
H15 C16 1.093186
C16 C23 1.516668
C16 C18 1.522124
C16 Cl17 1.772632
C18 C25 1.511464
C18 H26 1.090708
C18 C19 1.530984
C19 N22 1.462537
C19 H21 1.091116
C19 H20 1.089995
N22 C23 1.354781
C23 O24 1.213910
C25 H29 1.087882
C25 Cl28 1.797482
C25 H27 1.087329

Solvation input

CPCM Dielectric -0.04164185Eh

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 -1813.39005954 Eh
Nuclear Repulsion 1769.22350320 Eh
Electronic Energy -3582.61356274 Eh
One Electron Energy -6014.88349070 Eh
Two Electron Energy 2432.26992796 Eh
Potential Energy -3622.02713189 Eh
Kinetic Energy 1808.63707236 Eh
Virial Ratio 2.00262794
Dispersion correction -0.014595149 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.44397 10.51872 -1.92525
y 9.97246 -8.46056 1.51190
z -19.22423 14.95159 -4.27264
μ [Debye] 12.51636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39005954 Eh
Final Single Point Energy -1813.40465469
CPCM Dielectric -0.04164185 Eh
Nuclear Repulsion 1769.2235032 Eh
Dispersion correction -0.014595149 Eh

Report data Creative Commons License
This HTML file Creative Commons License