GENERAL INFO

Title: SP_ts1-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337666
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H7F3NO
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 C3 1.669323
C1 N2 1.198203
C1 C10 1.478701
C3 H6 1.093909
C3 H5 1.090183
C3 H4 1.090936
O7 H9 0.963653
O7 H8 0.963474
C10 C13 1.529948
C10 H12 1.094138
C10 H11 1.094761
C13 F14 1.323405
C13 F16 1.340881
C13 F15 1.343443

Total SCF energy

Value Units
Total Energy -585.88182352776096 Eh
Nuclear Repulsion 495.33391096593988 Eh
Electronic Energy -1081.21575334853924 Eh
One Electron Energy -1776.77512017126264 Eh
Two Electron Energy 695.55936682272340 Eh
Potential Energy -1169.51030050220788 Eh
Kinetic Energy 583.62847697444693 Eh
Virial Ratio 2.00386092632936
Dispersion correction -0.005171535 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -585.88182353 Eh
Final Single Point Energy -585.88699506
Nuclear Repulsion 495.33391097 Eh
Dispersion correction -0.005171535 Eh

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