GENERAL INFO

Title: SP_ts4-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337635
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H15FNO3
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 1.211170
C1 C3 1.690462
C1 C15 1.424093
C3 H5 1.092407
C3 H4 1.095628
C3 C12 1.524870
O6 H7 0.977655
O6 H8 0.961539
O9 H10 0.961255
O9 H11 0.961457
C12 H13 1.092822
C12 F30 1.377815
C12 H14 1.092439
C15 C16 1.408308
C15 C17 1.412389
C16 H19 1.085645
C16 C18 1.382056
C17 H21 1.085367
C17 C20 1.372404
C18 H23 1.082407
C18 C22 1.406423
C20 H24 1.083572
C20 C22 1.411962
C22 O25 1.326696
O25 C26 1.427906
C26 H29 1.093998
C26 H28 1.087730
C26 H27 1.094062

Total SCF energy

Value Units
Total Energy -770.10816637138817 Eh
Nuclear Repulsion 966.95728849667864 Eh
Electronic Energy -1737.06543663288539 Eh
One Electron Energy -2954.81338613098842 Eh
Two Electron Energy 1217.74794949810303 Eh
Potential Energy -1536.78791132774586 Eh
Kinetic Energy 766.67974495635758 Eh
Virial Ratio 2.00447177773716
Dispersion correction -0.010703787 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -770.10816637 Eh
Final Single Point Energy -770.11887016
Nuclear Repulsion 966.9572885 Eh
Dispersion correction -0.010703787 Eh

Report data Creative Commons License
This HTML file Creative Commons License