GENERAL INFO

Title: SP_sm0-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337807
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C7H10NO2
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 H20 1.090295
C1 N2 1.278165
C1 C9 1.467876
N2 O3 1.477010
O3 H4 1.073524
O3 H5 0.980351
O6 H7 0.965111
O6 H8 0.964647
C9 C10 1.403056
C9 C11 1.406112
C10 C12 1.388930
C10 H13 1.085848
C11 H15 1.085921
C11 C14 1.390972
C12 H17 1.084289
C12 C16 1.394486
C14 C16 1.393963
C14 H18 1.084392
C16 H19 1.084687

Total SCF energy

Value Units
Total Energy -477.69186003539505 Eh
Nuclear Repulsion 498.80399903755443 Eh
Electronic Energy -976.49590803076978 Eh
One Electron Energy -1625.28784622031571 Eh
Two Electron Energy 648.79193818954593 Eh
Potential Energy -953.17155294939244 Eh
Kinetic Energy 475.47969291399744 Eh
Virial Ratio 2.00465249547849
Dispersion correction -0.005862144 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -477.69186004 Eh
Final Single Point Energy -477.69772218
Nuclear Repulsion 498.80399904 Eh
Dispersion correction -0.005862144 Eh

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