GENERAL INFO

Title: SP_sm0-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337820
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H10NO2
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 H21 1.099605
C1 N2 1.282561
C1 C6 1.433060
N2 O3 1.635144
O3 H4 0.974006
O3 H5 0.974014
C6 C7 1.417780
C6 C8 1.411064
C7 H10 1.086015
C7 C9 1.372779
C8 H12 1.081108
C8 C11 1.380349
C9 H14 1.083625
C9 C13 1.408429
C11 H15 1.082459
C11 C13 1.409536
C13 O16 1.325988
O16 C17 1.427771
C17 H19 1.087710
C17 H18 1.094090
C17 H20 1.093973

Total SCF energy

Value Units
Total Energy -515.75610220768681 Eh
Nuclear Repulsion 577.96577736814743 Eh
Electronic Energy -1093.72188984918466 Eh
One Electron Energy -1833.19943566636744 Eh
Two Electron Energy 739.47754581718266 Eh
Potential Energy -1029.12455669773681 Eh
Kinetic Energy 513.36845449005011 Eh
Virial Ratio 2.00465094358010
Dispersion correction -0.006433277 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.75610221 Eh
Final Single Point Energy -515.76253549
Nuclear Repulsion 577.96577737 Eh
Dispersion correction -0.006433277 Eh

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