GENERAL INFO

Title: SP_ts2-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337650
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H12NO
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 1.648249
C1 N2 1.204326
C1 C9 1.496914
C3 H5 1.092410
C3 C17 1.513333
C3 H4 1.096764
O6 H7 0.964195
O6 H8 0.964237
C9 H11 1.093921
C9 C12 1.506532
C9 H10 1.094777
C12 H14 1.087406
C12 C13 1.331444
C13 H16 1.087290
C13 H15 1.084613
C17 H20 1.094321
C17 H19 1.091191
C17 H18 1.092108

Total SCF energy

Value Units
Total Energy -365.50617882802834 Eh
Nuclear Repulsion 366.09549116024158 Eh
Electronic Energy -731.60164518380202 Eh
One Electron Energy -1208.45807446501863 Eh
Two Electron Energy 476.85642928121661 Eh
Potential Energy -729.20325840456894 Eh
Kinetic Energy 363.69707957654066 Eh
Virial Ratio 2.00497419240648
Dispersion correction -0.006424434 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -365.50617883 Eh
Final Single Point Energy -365.51260326
Nuclear Repulsion 366.09549116 Eh
Dispersion correction -0.006424434 Eh

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