Boron

2B

m Energy (Ha)

2 -24.63649

4 -24.51843

α HOMO-1E= – 10.51 eV

2s1

β HOMOE= – 9.23 eV

2s2

β LUMOE= – 1.82 eV

2px

β LUMO+1E= – 1.82 eV

2pz

β LUMO+2E= – 0.568 eV

2py

α HOMOE= – 4.75 eV

2py

α LUMO– 2.19 eV

2px

α LUMO+1– 2.19 eV

2pz

Show the orbitals for the multiplicity with lowest energy

Oxygenm = 3 E= -75.03133 Ha

Molecular Orbitals

Oxygen Atomic Orbitals

Hβ: -8.64 eV

Hα: -10.10 eV

Lβ: -4.24 eV

Pyridinem=1E= -248.18842 Ha

Pyridine Molecular Orbitals

H: -6.93 eVL: -0.69 eV

Atomic and molecular orbitals are calculated for the analysis of molecules electronic structure