GENERAL INFO

Title: SP_prod6-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337833
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H12NO2
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 N2 1.157044
C1 C6 1.395769
N2 C3 1.434179
C3 H5 1.099377
C3 H4 1.099551
C3 O21 1.380462
C6 C8 1.417618
C6 C7 1.410716
C7 C9 1.378584
C7 H10 1.084705
C8 C11 1.370669
C8 H12 1.084443
C9 H14 1.082296
C9 C13 1.410155
C11 C13 1.413572
C11 H15 1.083572
C13 O16 1.322562
O16 C17 1.430109
C17 H18 1.093597
C17 H19 1.087484
C17 H20 1.093665
O21 C22 1.427863
C22 H25 1.096268
C22 H24 1.088011
C22 H23 1.096198

Total SCF energy

Value Units
Total Energy -593.24197663036000 Eh
Nuclear Repulsion 712.05829569504783 Eh
Electronic Energy -1305.30028386926188 Eh
One Electron Energy -2201.82817718170782 Eh
Two Electron Energy 896.52789331244583 Eh
Potential Energy -1183.65979345585424 Eh
Kinetic Energy 590.41781682549424 Eh
Virial Ratio 2.00478332415517
Dispersion correction -0.006847570 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.24197663 Eh
Final Single Point Energy -593.2488242
Nuclear Repulsion 712.0582957 Eh
Dispersion correction -0.006847570 Eh

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