GENERAL INFO

Title: SP_ts3-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337638
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H8NO
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 1.185905
C1 H6 1.081015
C1 C3 1.786373
C3 H5 1.089023
C3 C10 1.466525
C3 H4 1.093466
O7 H8 0.963446
O7 H9 0.963412
C10 H11 1.085593
C10 C12 1.339905
C12 H14 1.084974
C12 H13 1.087717

Total SCF energy

Value Units
Total Energy -286.84282479482027 Eh
Nuclear Repulsion 209.85713230994497 Eh
Electronic Energy -496.69992691881646 Eh
One Electron Energy -794.57266171924721 Eh
Two Electron Energy 297.87273480043075 Eh
Potential Energy -572.34188657668926 Eh
Kinetic Energy 285.49906178186899 Eh
Virial Ratio 2.00470671603810
Dispersion correction -0.002973918 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -286.84282479 Eh
Final Single Point Energy -286.84579871
Nuclear Repulsion 209.85713231 Eh
Dispersion correction -0.002973918 Eh

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