GENERAL INFO

Title: SP_ts1-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337664
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H10NO2
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 C10 1.495417
C1 C3 1.657333
C1 N2 1.196216
C3 H6 1.092483
C3 H4 1.089710
C3 H5 1.092262
O7 H9 0.963179
O7 H8 0.963075
C10 H12 1.099785
C10 H11 1.102590
C10 O13 1.383670
O13 C14 1.430890
C14 H15 1.095259
C14 H17 1.095490
C14 H16 1.087986

Total SCF energy

Value Units
Total Energy -363.30917567382539 Eh
Nuclear Repulsion 309.38744704982804 Eh
Electronic Energy -672.69660576163756 Eh
One Electron Energy -1096.33798502320496 Eh
Two Electron Energy 423.64137926156747 Eh
Potential Energy -724.96072389187157 Eh
Kinetic Energy 361.65154821804617 Eh
Virial Ratio 2.00458349332098
Dispersion correction -0.004361129 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -363.30917567 Eh
Final Single Point Energy -363.3135368
Nuclear Repulsion 309.38744705 Eh
Dispersion correction -0.004361129 Eh

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