GENERAL INFO

Title: SP_sm1-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337800
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H12NO2
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 C10 1.473969
C1 C6 1.502387
C1 N2 1.283457
N2 O3 1.552705
O3 H5 0.973199
O3 H4 0.987261
C6 H9 1.090477
C6 H8 1.092807
C6 H7 1.093436
C10 C11 1.409678
C10 C12 1.404728
C11 C13 1.377389
C11 H14 1.085181
C12 H16 1.086881
C12 C15 1.389590
C13 H18 1.084020
C13 C17 1.408426
C15 H19 1.082740
C15 C17 1.402680
C17 O20 1.331588
O20 C21 1.425640
C21 H23 1.087838
C21 H24 1.094665
C21 H22 1.094467

Total SCF energy

Value Units
Total Energy -555.08589387722873 Eh
Nuclear Repulsion 685.98144509464794 Eh
Electronic Energy -1241.06732778897867 Eh
One Electron Energy -2099.63470316535131 Eh
Two Electron Energy 858.56737537637252 Eh
Potential Energy -1107.54432639188917 Eh
Kinetic Energy 552.45843251466044 Eh
Virial Ratio 2.00475594399131
Dispersion correction -0.008228533 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.08589388 Eh
Final Single Point Energy -555.09412241
Nuclear Repulsion 685.98144509 Eh
Dispersion correction -0.008228533 Eh

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