GENERAL INFO

Title: SP_sm1-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337786
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H10NO
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 1.500396
C1 C10 1.482272
C1 N2 1.280627
N2 O3 1.548587
O3 H5 0.973477
O3 H4 0.986732
C6 H9 1.090437
C6 H7 1.093528
C6 H8 1.093323
C10 C12 1.405246
C10 C11 1.401656
C11 C13 1.390091
C11 H14 1.085350
C12 H16 1.086682
C12 C15 1.392479
C13 H18 1.084311
C13 C17 1.394626
C15 H19 1.084363
C15 C17 1.393105
C17 H20 1.084625

Total SCF energy

Value Units
Total Energy -440.54052909458659 Eh
Nuclear Repulsion 504.47848069996888 Eh
Electronic Energy -945.01898136298018 Eh
One Electron Energy -1583.29457749435164 Eh
Two Electron Energy 638.27559613137146 Eh
Potential Energy -878.94599163108762 Eh
Kinetic Energy 438.40546253650103 Eh
Virial Ratio 2.00487007289036
Dispersion correction -0.006539064 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -440.54052909 Eh
Final Single Point Energy -440.54706816
Nuclear Repulsion 504.4784807 Eh
Dispersion correction -0.006539064 Eh

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