GENERAL INFO

Title: SP_ts4-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337636
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H7FNO
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 1.679173
C1 N2 1.189971
C1 H6 1.084497
C3 H5 1.097006
C3 H4 1.095782
C3 C10 1.533538
O7 H9 0.963375
O7 H8 0.963474
C10 F13 1.369186
C10 H12 1.093405
C10 H11 1.093602

Total SCF energy

Value Units
Total Energy -348.00001411758683 Eh
Nuclear Repulsion 226.07870391904069 Eh
Electronic Energy -574.07868381820242 Eh
One Electron Energy -913.99964582526991 Eh
Two Electron Energy 339.92096200706749 Eh
Potential Energy -694.55169148872631 Eh
Kinetic Energy 346.55167737113948 Eh
Virial Ratio 2.00417928072787
Dispersion correction -0.002775895 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -348.00001412 Eh
Final Single Point Energy -348.00279001
Nuclear Repulsion 226.07870392 Eh
Dispersion correction -0.002775895 Eh

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