GENERAL INFO

Title: SP_sm6-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337718
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H14NO3
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 1.465745
C1 C6 1.518248
C1 N2 1.281848
N2 O3 1.552817
O3 H4 0.973219
O3 H5 0.988202
C6 H8 1.099477
C6 H7 1.104517
C6 O24 1.389465
C9 C11 1.405112
C9 C10 1.409827
C10 H13 1.084856
C10 C12 1.375921
C11 H15 1.086756
C11 C14 1.388786
C12 C16 1.408698
C12 H17 1.083918
C14 C16 1.402864
C14 H18 1.082635
C16 O19 1.331529
O19 C20 1.425612
C20 H23 1.094488
C20 H22 1.087869
C20 H21 1.094648
O24 C25 1.421800
C25 H28 1.097397
C25 H26 1.096840
C25 H27 1.088734

Total SCF energy

Value Units
Total Energy -669.61120521583723 Eh
Nuclear Repulsion 894.09896361847166 Eh
Electronic Energy -1563.71018869593718 Eh
One Electron Energy -2669.33369560817482 Eh
Two Electron Energy 1105.62350691223764 Eh
Potential Energy -1336.11164807496971 Eh
Kinetic Energy 666.50044285913236 Eh
Virial Ratio 2.00466730726143
Dispersion correction -0.010120235 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.61120522 Eh
Final Single Point Energy -669.62132545
Nuclear Repulsion 894.09896362 Eh
Dispersion correction -0.010120235 Eh

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