GENERAL INFO

Title: SP_ts0-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337697
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 1.216197
C1 H24 1.206693
C1 C9 1.413960
O3 H4 0.983793
O3 H5 0.963321
O6 H7 0.961455
O6 H8 0.961502
C9 C11 1.409347
C9 C10 1.413192
C10 C12 1.371600
C10 H13 1.085364
C11 H15 1.084870
C11 C14 1.380373
C12 C16 1.412655
C12 H17 1.083547
C14 C16 1.409000
C14 H18 1.082360
C16 O19 1.324976
O19 C20 1.428674
C20 H22 1.087615
C20 H21 1.093929
C20 H23 1.093815

Total SCF energy

Value Units
Total Energy -592.21205942202107 Eh
Nuclear Repulsion 656.64724944677653 Eh
Electronic Energy -1248.85930172427857 Eh
One Electron Energy -2094.81017113277630 Eh
Two Electron Energy 845.95086940849774 Eh
Potential Energy -1181.73648442641661 Eh
Kinetic Energy 589.52442500439554 Eh
Virial Ratio 2.00455898738649
Dispersion correction -0.007384970 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -592.21205942 Eh
Final Single Point Energy -592.21944439
Nuclear Repulsion 656.64724945 Eh
Dispersion correction -0.007384970 Eh

Report data Creative Commons License
This HTML file Creative Commons License