GENERAL INFO

Title: SP_ts5-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337608
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H10F3N2O2
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 1.202089
C1 C3 1.729019
C1 C13 1.443588
C3 H5 1.090949
C3 C12 1.530243
C3 H4 1.095013
O6 H8 0.961294
O6 H7 0.974803
O9 H10 0.962652
O9 H11 0.962733
C12 F23 1.332518
C12 F24 1.329072
C12 F25 1.337078
C13 C15 1.396741
C13 C14 1.397640
C14 H17 1.083896
C14 C16 1.393836
C15 C18 1.390887
C15 H19 1.084236
C16 H21 1.085527
C16 N20 1.332409
C18 H22 1.085440
C18 N20 1.334380

Total SCF energy

Value Units
Total Energy -870.11191414995847 Eh
Nuclear Repulsion 1035.50338427484326 Eh
Electronic Energy -1905.61529300762231 Eh
One Electron Energy -3233.65938634031590 Eh
Two Electron Energy 1328.04409333269359 Eh
Potential Energy -1736.70795375118405 Eh
Kinetic Energy 866.59603960122547 Eh
Virial Ratio 2.00405710895050
Dispersion correction -0.009913930 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -870.11191415 Eh
Final Single Point Energy -870.12182808
Nuclear Repulsion 1035.50338427 Eh
Dispersion correction -0.009913930 Eh

Report data Creative Commons License
This HTML file Creative Commons License