GENERAL INFO

Title: constrB24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484740
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H11F6
Calculation type: Geometry optimization Restricted
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.398680
C1 C2 1.394211
C1 H25 1.086340
C2 C26 1.518462
C2 C3 1.374378
C3 H7 1.084044
C3 C4 1.419931
C4 C9 1.393827
C4 C5 1.420051
C5 C6 1.371540
C5 H8 1.081624
C6 C30 1.518370
C9 H10 1.089593
C9 C24 1.462710
H11 C24 1.094986
H12 C24 1.088939
C13 C24 1.528249
C13 C15 1.392171
C13 C14 1.392076
C14 H17 1.085995
C14 C16 1.388385
C15 H19 1.085040
C15 C18 1.386749
C16 C20 1.389859
C16 H21 1.083597
C18 C20 1.389958
C18 H22 1.083602
C20 H23 1.083717
C26 F29 1.338982
C26 F28 1.338365
C26 F27 1.337666
C30 F31 1.338341
C30 F32 1.338916
C30 F33 1.338327

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -1215.82460869083911 Eh
Nuclear Repulsion 1763.30224640528581 Eh
Electronic Energy -2979.12685419373929 Eh
One Electron Energy -5151.02895222951156 Eh
Two Electron Energy 2171.90209803577227 Eh
Potential Energy -2427.10976354292734 Eh
Kinetic Energy 1211.28515485208823 Eh
Virial Ratio 2.00374763433744

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.491262901 -2.321913552 1.169349349
y 42.450664617 -39.808338465 2.642326152
z 2.818721913 -2.168515639 0.650206273
μ [Debye] 7.528200491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1215.82460869 Eh
Dispersion correction -0.07582506 Eh
Final Single Point Energy -1215.90162572 Eh
Nuclear Repulsion 1763.30224641 Eh

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