GENERAL INFO

Title: SP_sm15dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337570
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H8F3
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 1.403898
C1 C6 1.403959
C1 H22 1.085996
C2 C3 1.376182
C2 H7 1.083676
C3 H8 1.084904
C3 C4 1.433729
C4 C11 1.357932
C4 C5 1.433754
C5 C6 1.376108
C5 H9 1.084855
C6 H10 1.083737
C11 C21 1.295345
H12 C21 1.094151
C13 C15 1.397006
C13 C21 1.473038
C13 C14 1.400212
C14 H17 1.084549
C14 C16 1.381569
C15 C18 1.385982
C15 H19 1.084175
C16 F23 1.328908
C16 C20 1.395040
C18 F25 1.327627
C18 C20 1.391122
C20 F24 1.320196

Total SCF energy

Value Units
Total Energy -837.56691573249736 Eh
Nuclear Repulsion 1045.20005405022857 Eh
Electronic Energy -1882.76698234958849 Eh
One Electron Energy -3201.95224065739876 Eh
Two Electron Energy 1319.18525830781027 Eh
Potential Energy -1671.53548835493530 Eh
Kinetic Energy 833.96857262243782 Eh
Virial Ratio 2.00431472267443
Dispersion correction -0.008170416 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -837.56691573 Eh
Final Single Point Energy -837.57508615
Nuclear Repulsion 1045.20005405 Eh
Dispersion correction -0.008170416 Eh

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