GENERAL INFO

Title: SP_ts6-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337602
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H14NO3
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 1.203348
C1 C12 1.499761
C1 C3 1.714323
C3 H4 1.096213
C3 H5 1.091336
C3 O20 1.334551
O6 H7 0.984668
O6 H8 0.963522
O9 H11 0.962098
O9 H10 0.961701
C12 H14 1.093017
C12 C15 1.506604
C12 H13 1.094501
C15 C16 1.332410
C15 H17 1.087271
C16 H19 1.087444
C16 H18 1.084725
O20 C21 1.435260
C21 H22 1.095264
C21 H23 1.087475
C21 H24 1.093359

Total SCF energy

Value Units
Total Energy -517.18805516972157 Eh
Nuclear Repulsion 538.40936716018120 Eh
Electronic Energy -1055.59741954380729 Eh
One Electron Energy -1759.44044520065609 Eh
Two Electron Energy 703.84302565684879 Eh
Potential Energy -1032.00248231850128 Eh
Kinetic Energy 514.81442714877983 Eh
Virial Ratio 2.00461064782914
Dispersion correction -0.007692130 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.18805517 Eh
Final Single Point Energy -517.1957473
Nuclear Repulsion 538.40936716 Eh
Dispersion correction -0.007692130 Eh

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