GENERAL INFO

Title: SP_prod6-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337831
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H10NO
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 C6 1.452859
C1 N2 1.146369
N2 C3 1.447801
C3 H4 1.099411
C3 H5 1.099380
C3 O13 1.374888
C6 H8 1.095854
C6 H7 1.096509
C6 C9 1.541033
C9 H12 1.090914
C9 H10 1.091003
C9 H11 1.090688
O13 C14 1.431869
C14 H16 1.087741
C14 H17 1.095571
C14 H15 1.095528

Total SCF energy

Value Units
Total Energy -326.26162232452475 Eh
Nuclear Repulsion 286.86152911511624 Eh
Electronic Energy -613.12315605346430 Eh
One Electron Energy -998.57494570781103 Eh
Two Electron Energy 385.45178965434678 Eh
Potential Energy -650.90827983222107 Eh
Kinetic Energy 324.64665750769626 Eh
Virial Ratio 2.00497453086142
Dispersion correction -0.003243457 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -326.26162232 Eh
Final Single Point Energy -326.26486578
Nuclear Repulsion 286.86152912 Eh
Dispersion correction -0.003243457 Eh

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