GENERAL INFO

Title: SP_prod4dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337582
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H10F3
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 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.399348
C1 C25 1.524320
C1 C6 1.403468
C2 C3 1.379575
C2 H7 1.083303
C3 C4 1.427221
C3 H8 1.084725
C4 C11 1.365664
C4 C5 1.429419
C5 H9 1.084643
C5 C6 1.376120
C6 H10 1.084248
C11 C24 1.293406
H12 C24 1.095881
C13 C15 1.398708
C13 C24 1.472342
C13 C14 1.401816
C14 H17 1.086724
C14 C16 1.387111
C15 H19 1.085781
C15 C18 1.391119
C16 H21 1.084384
C16 C20 1.396423
C18 C20 1.392163
C18 H22 1.084293
C20 H23 1.084729
C25 F27 1.333662
C25 F26 1.338753
C25 F28 1.338131

Total SCF energy

Value Units
Total Energy -876.91808597021668 Eh
Nuclear Repulsion 1149.58803947106162 Eh
Electronic Energy -2026.50614984377444 Eh
One Electron Energy -3461.46138981178319 Eh
Two Electron Energy 1434.95523996800875 Eh
Potential Energy -1750.00249294218588 Eh
Kinetic Energy 873.08440697196920 Eh
Virial Ratio 2.00439096033285
Dispersion correction -0.009422294 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -876.91808597 Eh
Final Single Point Energy -876.92750826
Nuclear Repulsion 1149.58803947 Eh
Dispersion correction -0.009422294 Eh

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