GENERAL INFO

Title: SP_prod5-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337835
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H6F3N2
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 N2 1.150114
C1 C7 1.418624
N2 C3 1.425279
C3 H4 1.092306
C3 H5 1.092314
C3 C6 1.537615
C6 F17 1.326651
C6 F18 1.336191
C6 F19 1.335895
C7 C9 1.401748
C7 C8 1.401525
C8 C10 1.392121
C8 H11 1.083766
C9 H13 1.083747
C9 C12 1.391831
C10 H14 1.085391
C10 N16 1.334121
C12 N16 1.334194
C12 H15 1.085402

Total SCF energy

Value Units
Total Energy -717.28489411524345 Eh
Nuclear Repulsion 741.01367141252967 Eh
Electronic Energy -1458.29856732596681 Eh
One Electron Energy -2436.91859616928605 Eh
Two Electron Energy 978.62002884331935 Eh
Potential Energy -1431.63242213291392 Eh
Kinetic Energy 714.34752801767047 Eh
Virial Ratio 2.00411195669106
Dispersion correction -0.005377420 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -717.28489412 Eh
Final Single Point Energy -717.29027154
Nuclear Repulsion 741.01367141 Eh
Dispersion correction -0.005377420 Eh

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