GENERAL INFO

Title: SP_sm6-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337702
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H11N2O2
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 1.517080
C1 N2 1.274260
C1 C9 1.481006
N2 O3 1.551633
O3 H4 0.973925
O3 H5 0.984559
C6 H8 1.099057
C6 H7 1.104258
C6 O19 1.389109
C9 C11 1.398634
C9 C10 1.396015
C10 H13 1.084725
C10 C12 1.393722
C11 H15 1.085399
C11 C14 1.395358
C12 H16 1.085914
C12 N18 1.334053
C14 H17 1.086032
C14 N18 1.332465
O19 C20 1.424669
C20 H23 1.096687
C20 H21 1.096320
C20 H22 1.088528

Total SCF energy

Value Units
Total Energy -571.09197522403974 Eh
Nuclear Repulsion 697.11351752517317 Eh
Electronic Energy -1268.20548190152113 Eh
One Electron Energy -2143.79953996119912 Eh
Two Electron Energy 875.59405805967810 Eh
Potential Energy -1139.55351230120323 Eh
Kinetic Energy 568.46153707716360 Eh
Virial Ratio 2.00462729309779
Dispersion correction -0.008082197 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -571.09197522 Eh
Final Single Point Energy -571.10005742
Nuclear Repulsion 697.11351753 Eh
Dispersion correction -0.008082197 Eh

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