GENERAL INFO

Title: SP_ts2-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337642
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H12NO
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 C13 1.454758
C1 N2 1.231152
C1 C3 1.606097
C3 H4 1.094789
C3 H5 1.094169
C3 C9 1.520173
O6 H7 0.966404
O6 H8 0.966608
C9 H12 1.093580
C9 H10 1.092222
C9 H11 1.090745
C13 C15 1.404282
C13 C14 1.403317
C14 H17 1.084563
C14 C16 1.386947
C15 C18 1.388217
C15 H19 1.082168
C16 H21 1.084059
C16 C20 1.394931
C18 C20 1.394331
C18 H22 1.084178
C20 H23 1.084780

Total SCF energy

Value Units
Total Energy -479.85392022094641 Eh
Nuclear Repulsion 581.24091644754969 Eh
Electronic Energy -1061.09482669699901 Eh
One Electron Energy -1788.55604147975419 Eh
Two Electron Energy 727.46121478275518 Eh
Potential Energy -957.35812446873695 Eh
Kinetic Energy 477.50420424779054 Eh
Virial Ratio 2.00492082782152
Dispersion correction -0.007904928 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.85392022 Eh
Final Single Point Energy -479.86182515
Nuclear Repulsion 581.24091645 Eh
Dispersion correction -0.007904928 Eh

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