GENERAL INFO

Title: SP_sm6-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337705
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H14NO3
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 1.282702
C1 C12 1.472093
C1 C6 1.516794
N2 O3 1.528482
O3 H5 0.971552
O3 H4 1.043508
C6 H7 1.104227
C6 O23 1.391892
C6 H8 1.099111
O9 H10 0.963830
O9 H11 0.963378
C12 C14 1.399789
C12 C13 1.399190
C13 H16 1.085149
C13 C15 1.389766
C14 C17 1.389266
C14 H18 1.085508
C15 C19 1.393129
C15 H20 1.084290
C17 H21 1.084571
C17 C19 1.393906
C19 H22 1.084702
O23 C24 1.419574
C24 H25 1.097241
C24 H26 1.089009
C24 H27 1.097732

Total SCF energy

Value Units
Total Energy -631.54282917756075 Eh
Nuclear Repulsion 807.25782720742143 Eh
Electronic Energy -1438.80066179509231 Eh
One Electron Energy -2447.08674536532271 Eh
Two Electron Energy 1008.28608357023029 Eh
Potential Energy -1260.16554901796326 Eh
Kinetic Energy 628.62271984040240 Eh
Virial Ratio 2.00464524943976
Dispersion correction -0.010019871 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.54282918 Eh
Final Single Point Energy -631.55284905
Nuclear Repulsion 807.25782721 Eh
Dispersion correction -0.010019871 Eh

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