GENERAL INFO

Title: SP_ts2-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337640
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H11N2O
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 1.221039
C1 C13 1.461399
C1 C3 1.624266
C3 H4 1.095217
C3 H5 1.094029
C3 C9 1.517820
O6 H7 0.965826
O6 H8 0.965974
C9 H12 1.093994
C9 H10 1.092019
C9 H11 1.090724
C13 C14 1.397275
C13 C15 1.396913
C14 C16 1.393810
C14 H17 1.082012
C15 H19 1.084067
C15 C18 1.392035
C16 N20 1.332985
C16 H21 1.085739
C18 N20 1.333673
C18 H22 1.085667

Total SCF energy

Value Units
Total Energy -495.87905969703371 Eh
Nuclear Repulsion 582.62421326462447 Eh
Electronic Energy -1078.50328950177436 Eh
One Electron Energy -1813.20105430175909 Eh
Two Electron Energy 734.69776479998484 Eh
Potential Energy -989.39499725633152 Eh
Kinetic Energy 493.51593755929781 Eh
Virial Ratio 2.00478834006744
Dispersion correction -0.007531236 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -495.8790597 Eh
Final Single Point Energy -495.88659093
Nuclear Repulsion 582.62421326 Eh
Dispersion correction -0.007531236 Eh

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