GENERAL INFO

Title: SP_ts2-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337656
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H14NO2
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 1.445884
C1 N2 1.248462
C1 C3 1.578820
C3 H5 1.094172
C3 H4 1.094615
C3 C9 1.523419
O6 H7 0.967795
O6 H8 0.968201
C9 H11 1.091065
C9 H10 1.092448
C9 H12 1.093020
C13 C15 1.405591
C13 C14 1.411955
C14 H17 1.084483
C14 C16 1.374342
C15 H19 1.081688
C15 C18 1.383900
C16 C20 1.408782
C16 H21 1.083655
C18 H22 1.082583
C18 C20 1.405011
C20 O23 1.329268
O23 C24 1.426538
C24 H27 1.094265
C24 H25 1.094228
C24 H26 1.087824

Total SCF energy

Value Units
Total Energy -594.40088811698331 Eh
Nuclear Repulsion 774.09092290652222 Eh
Electronic Energy -1368.49178369166111 Eh
One Electron Energy -2327.66673172618448 Eh
Two Electron Energy 959.17494803452348 Eh
Potential Energy -1185.95500961839889 Eh
Kinetic Energy 591.55412150141569 Eh
Virial Ratio 2.00481235192537
Dispersion correction -0.009700493 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.40088812 Eh
Final Single Point Energy -594.41058861
Nuclear Repulsion 774.09092291 Eh
Dispersion correction -0.009700493 Eh

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