GENERAL INFO

Title: SP_sm2-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337768
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H12NO2
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 C9 1.510591
C1 N2 1.262807
C1 C6 1.519681
N2 O3 1.698176
O3 H4 0.973268
O3 H5 0.973448
C6 H8 1.092474
C6 H7 1.094288
C6 C17 1.533607
C9 H11 1.099467
C9 O12 1.385407
C9 H10 1.104668
O12 C13 1.424046
C13 H14 1.096556
C13 H15 1.088427
C13 H16 1.096696
C17 H19 1.091917
C17 H18 1.091600
C17 H20 1.092812

Total SCF energy

Value Units
Total Energy -402.63993999912532 Eh
Nuclear Repulsion 402.46659343433004 Eh
Electronic Energy -805.10652492982035 Eh
One Electron Energy -1333.38412373769779 Eh
Two Electron Energy 528.27759880787744 Eh
Potential Energy -803.38057796118346 Eh
Kinetic Energy 400.74063796205820 Eh
Virial Ratio 2.00473947949658
Dispersion correction -0.006024053 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -402.63994 Eh
Final Single Point Energy -402.64596405
Nuclear Repulsion 402.46659343 Eh
Dispersion correction -0.006024053 Eh

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