GENERAL INFO

Title: SP_prod4-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337847
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H9FNO
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 C6 1.477272
C1 N2 1.144564
N2 C3 1.434374
C3 H4 1.092591
C3 C14 1.538249
C3 H5 1.092807
C6 H8 1.102799
C6 H7 1.102875
C6 O9 1.385065
O9 C10 1.433411
C10 H11 1.095493
C10 H12 1.087794
C10 H13 1.095486
C14 F17 1.370793
C14 H15 1.093328
C14 H16 1.093186

Total SCF energy

Value Units
Total Energy -425.49652333811355 Eh
Nuclear Repulsion 351.85556656570719 Eh
Electronic Energy -777.35208951032234 Eh
One Electron Energy -1265.72472438443742 Eh
Two Electron Energy 488.37263487411508 Eh
Potential Energy -849.10090616567686 Eh
Kinetic Energy 423.60438282756337 Eh
Virial Ratio 2.00446676329910
Dispersion correction -0.003549192 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -425.49652334 Eh
Final Single Point Energy -425.50007253
Nuclear Repulsion 351.85556657 Eh
Dispersion correction -0.003549192 Eh

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