GENERAL INFO

Title: SP_ts5-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337614
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO2
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 1.197660
C1 C12 1.476191
C1 C3 1.719206
C3 C19 1.529751
C3 H4 1.095275
C3 H5 1.091241
O6 H8 0.961455
O6 H7 0.979363
O9 H11 0.961819
O9 H10 0.961675
C12 H14 1.095813
C12 H13 1.094581
C12 C15 1.529931
C15 H16 1.092779
C15 H17 1.090900
C15 H18 1.092422
C19 F20 1.330635
C19 F21 1.328300
C19 F22 1.341405

Total SCF energy

Value Units
Total Energy -701.66367857908529 Eh
Nuclear Repulsion 684.54159520600854 Eh
Electronic Energy -1386.20529061224238 Eh
One Electron Energy -2310.18965543813101 Eh
Two Electron Energy 923.98436482588863 Eh
Potential Energy -1400.53543529118974 Eh
Kinetic Energy 698.87175671210446 Eh
Virial Ratio 2.00399489869231
Dispersion correction -0.007512888 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.66367858 Eh
Final Single Point Energy -701.67119147
Nuclear Repulsion 684.54159521 Eh
Dispersion correction -0.007512888 Eh

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