GENERAL INFO

Title: SP_ts6-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337603
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H14NO3
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 1.202944
C1 C12 1.489340
C1 C3 1.733205
C3 H4 1.093022
C3 H5 1.091196
C3 O19 1.332232
O6 H7 0.984497
O6 H8 0.963562
O9 H11 0.962022
O9 H10 0.961686
C12 H14 1.092113
C12 C15 1.533831
C12 H13 1.093531
C15 H17 1.091497
C15 H16 1.093346
C15 H18 1.091452
O19 C20 1.436504
C20 H21 1.094870
C20 H22 1.087346
C20 H23 1.093180

Total SCF energy

Value Units
Total Energy -479.10929890032907 Eh
Nuclear Repulsion 473.90424766846411 Eh
Electronic Energy -953.01358918412052 Eh
One Electron Energy -1580.45992223452936 Eh
Two Electron Energy 627.44633305040884 Eh
Potential Energy -956.02278656469321 Eh
Kinetic Energy 476.91348766436420 Eh
Virial Ratio 2.00460421290813
Dispersion correction -0.007036442 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.1092989 Eh
Final Single Point Energy -479.11633534
Nuclear Repulsion 473.90424767 Eh
Dispersion correction -0.007036442 Eh

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