GENERAL INFO

Title: SP_ts2-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337643
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H14NO2
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 C3 1.701349
C1 N2 1.206261
C1 C16 1.441775
C3 C12 1.510755
C3 H5 1.091522
C3 H4 1.095099
O6 H8 0.961776
O6 H7 0.978561
O9 H11 0.961567
O9 H10 0.961264
C12 H13 1.091581
C12 H14 1.090651
C12 H15 1.094599
C16 C17 1.405129
C16 C18 1.403053
C17 C19 1.388473
C17 H20 1.084797
C18 H22 1.084812
C18 C21 1.386288
C19 C23 1.393999
C19 H24 1.084100
C21 C23 1.396095
C21 H25 1.083907
C23 H26 1.084859

Total SCF energy

Value Units
Total Energy -556.31837562375438 Eh
Nuclear Repulsion 666.86295803585131 Eh
Electronic Energy -1223.18136398138085 Eh
One Electron Energy -2064.13993576552502 Eh
Two Electron Energy 840.95857178414406 Eh
Potential Energy -1109.97988931384725 Eh
Kinetic Energy 553.66151369009276 Eh
Virial Ratio 2.00479871160983
Dispersion correction -0.008622087 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.31837562 Eh
Final Single Point Energy -556.32699771
Nuclear Repulsion 666.86295804 Eh
Dispersion correction -0.008622087 Eh

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