GENERAL INFO

Title: SP_sm2-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337780
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H14NO2
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 C13 1.474570
C1 N2 1.281038
C1 C6 1.510575
N2 O3 1.564376
O3 H4 0.972957
O3 H5 0.987142
C6 H8 1.092869
C6 H7 1.096135
C6 C9 1.532534
C9 H10 1.092696
C9 H12 1.093006
C9 H11 1.091710
C13 C15 1.403638
C13 C14 1.409122
C14 C16 1.377747
C14 H17 1.085393
C15 H19 1.086849
C15 C18 1.390037
C16 H21 1.084021
C16 C20 1.408340
C18 H22 1.082746
C18 C20 1.402280
C20 O23 1.332387
O23 C24 1.425543
C24 H27 1.094526
C24 H25 1.094683
C24 H26 1.087961

Total SCF energy

Value Units
Total Energy -594.40494814756494 Eh
Nuclear Repulsion 788.90280488240137 Eh
Electronic Energy -1383.30775070981417 Eh
One Electron Energy -2356.52622744950850 Eh
Two Electron Energy 973.21847673969421 Eh
Potential Energy -1185.95190408002645 Eh
Kinetic Energy 591.54695593246163 Eh
Virial Ratio 2.00483138690250
Dispersion correction -0.010131563 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.40494815 Eh
Final Single Point Energy -594.41507971
Nuclear Repulsion 788.90280488 Eh
Dispersion correction -0.010131563 Eh

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