GENERAL INFO

Title: SP_ts4-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337625
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H10F4NO2
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 C12 1.475544
C1 N2 1.192986
C1 C3 1.717480
C3 H4 1.094919
C3 H5 1.094598
C3 C19 1.527378
O6 H7 0.979274
O6 H8 0.961556
O9 H11 0.961887
O9 H10 0.961790
C12 H14 1.096951
C12 H13 1.094012
C12 C15 1.528051
C15 F17 1.339982
C15 F16 1.323538
C15 F18 1.346191
C19 F22 1.372047
C19 H21 1.092840
C19 H20 1.093692

Total SCF energy

Value Units
Total Energy -800.91046418283099 Eh
Nuclear Repulsion 779.68472591370119 Eh
Electronic Energy -1580.59521784355297 Eh
One Electron Energy -2637.53239948537430 Eh
Two Electron Energy 1056.93718164182133 Eh
Potential Energy -1598.75283495214990 Eh
Kinetic Energy 797.84237076931879 Eh
Virial Ratio 2.00384548818904
Dispersion correction -0.007975228 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -800.91046418 Eh
Final Single Point Energy -800.91843941
Nuclear Repulsion 779.68472591 Eh
Dispersion correction -0.007975228 Eh

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