GENERAL INFO

Title: flurochloridone_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358134
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 1.080436
C2 C9 1.382705
C2 C3 1.387646
C3 C4 1.502312
C3 C5 1.387045
C4 F11 1.337293
C4 F10 1.335244
C4 F12 1.337628
C5 C6 1.396505
C5 H14 1.077751
C6 C7 1.395439
C6 N22 1.402489
C7 C9 1.383058
C7 H8 1.080835
C9 H13 1.081367
H15 C16 1.086922
C16 C23 1.523125
C16 C18 1.515309
C16 Cl17 1.792405
C18 C25 1.509485
C18 H26 1.095448
C18 C19 1.527517
C19 H21 1.090766
C19 H20 1.095841
C19 N22 1.452125
N22 C23 1.375497
C23 O24 1.200948
C25 H29 1.088115
C25 H27 1.089434
C25 Cl28 1.784223

Total SCF energy

Value Units
Total Energy -1813.37653004 Eh
Nuclear Repulsion 1710.20308269 Eh
Electronic Energy -3523.57961273 Eh
One Electron Energy -5895.57102019 Eh
Two Electron Energy 2371.99140746 Eh
Potential Energy -3622.02791980 Eh
Kinetic Energy 1808.65138976 Eh
Virial Ratio 2.00261252
Dispersion correction -0.013867845 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.28588 9.34545 -0.94043
y 5.93330 -5.18949 0.74381
z 14.50775 -12.39517 2.11258
μ [Debye] 6.17435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.37653004 Eh
Final Single Point Energy -1813.39039788
Nuclear Repulsion 1710.20308269 Eh
Dispersion correction -0.013867845 Eh

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