GENERAL INFO

Title: SP_sm0-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337821
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H12NO3
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 1.287394
C1 H24 1.093593
C1 C9 1.442055
N2 O3 1.532886
O3 H4 1.052157
O3 H5 0.972527
O6 H8 0.963369
O6 H7 0.964188
C9 C11 1.409125
C9 C10 1.415540
C10 H13 1.086174
C10 C12 1.374629
C11 C14 1.382989
C11 H15 1.080811
C12 H17 1.083597
C12 C16 1.406499
C14 H18 1.082732
C14 C16 1.406610
C16 O19 1.330651
O19 C20 1.425050
C20 H23 1.094470
C20 H22 1.094505
C20 H21 1.087857

Total SCF energy

Value Units
Total Energy -592.23679004286373 Eh
Nuclear Repulsion 674.95867641763994 Eh
Electronic Energy -1267.19548731822260 Eh
One Electron Energy -2131.40992437524937 Eh
Two Electron Energy 864.21443705702666 Eh
Potential Energy -1181.77720883879510 Eh
Kinetic Energy 589.54041879593137 Eh
Virial Ratio 2.00457368343368
Dispersion correction -0.007532550 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -592.23679004 Eh
Final Single Point Energy -592.24432259
Nuclear Repulsion 674.95867642 Eh
Dispersion correction -0.007532550 Eh

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