GENERAL INFO

Title: SP_ts2-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337651
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H14NO2
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 1.194791
C1 C12 1.486156
C1 C3 1.704169
C3 H4 1.096756
C3 H5 1.090907
C3 C20 1.508527
O6 H7 0.978500
O6 H8 0.961470
O9 H11 0.961644
O9 H10 0.961473
C12 H13 1.094521
C12 H14 1.095418
C12 C15 1.507703
C15 H17 1.087216
C15 C16 1.331207
C16 H18 1.084566
C16 H19 1.087329
C20 H22 1.091330
C20 H23 1.094875
C20 H21 1.091726

Total SCF energy

Value Units
Total Energy -441.96946012968829 Eh
Nuclear Repulsion 442.28677106942666 Eh
Electronic Energy -884.25621659499745 Eh
One Electron Energy -1465.05362674176945 Eh
Two Electron Energy 580.79741014677199 Eh
Potential Energy -881.82218703826356 Eh
Kinetic Energy 439.85272690857522 Eh
Virial Ratio 2.00481236807599
Dispersion correction -0.007197335 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -441.96946013 Eh
Final Single Point Energy -441.97665746
Nuclear Repulsion 442.28677107 Eh
Dispersion correction -0.007197335 Eh

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