GENERAL INFO

Title: constrA24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484716
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 C2 1.390190
C1 H29 1.083230
C1 C6 1.384909
C2 C3 1.383776
C2 C25 1.514066
C3 H7 1.083558
C3 C4 1.393012
C4 C9 1.525353
C4 C5 1.386965
C5 C6 1.389914
C5 H8 1.084953
C6 C30 1.512791
C9 H10 1.088646
C9 H11 1.094632
C9 C24 1.474230
H12 C24 1.089524
C13 C14 1.427244
C13 C24 1.382021
C13 C15 1.427203
C14 H17 1.084760
C14 C16 1.372853
C15 C18 1.370063
C15 H19 1.082390
C16 H21 1.082675
C16 C20 1.397274
C18 H22 1.082812
C18 C20 1.402489
C20 H23 1.085275
C25 F28 1.340347
C25 F27 1.344064
C25 F26 1.342358
C30 F31 1.348550
C30 F33 1.336958
C30 F32 1.343816

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -1215.83578194430697 Eh
Nuclear Repulsion 1766.99800808206555 Eh
Electronic Energy -2982.83382264645252 Eh
One Electron Energy -5160.44905562242548 Eh
Two Electron Energy 2177.61523297597296 Eh
Potential Energy -2427.13065851305964 Eh
Kinetic Energy 1211.29487656875290 Eh
Virial Ratio 2.00374880259414

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 13.129539509 -10.888588695 2.240950813
y 38.408152049 -31.886709525 6.521442523
z 3.081388927 -2.896868571 0.184520357
μ [Debye] 17.533823162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1215.83578194 Eh
Dispersion correction -0.07575904 Eh
Final Single Point Energy -1215.91281307 Eh
Nuclear Repulsion 1766.99800808 Eh

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