O3,CCT,RHF,partial,atomic,charges

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CLICK IMAGE TO ACTIVATE 3D The partial atomic charge for the outer two oxygens is -.186 and for the center oxygen, the charge is .373.

The partial atomic charges for each oxygen atom are displayed in the figure to the right. The numbers next to each individual atom is their partial atomic charge. The electrostatic potential is the shaded colors around the molecule. The red color means higher electron density and the blue color means lower electron density.

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HOMO
The highest occupied molecular orbital (HOMO) is the highest energy molecular orbital occupied by electrons. It is considered the quote on quote ground state of the molecule since all of the valence electrons fill the possible shells. The HOMO orbital is the last orbital with electrons in it and since electrons fill the lowest energy orbitals first, the HOMO orbital is then the highest energy.

The figure to the left is the highest occupied molecular orbital for ozone.

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LUMO
The lowest unoccupied molecular orbitals (LUMO) is the next orbital above the HOMO; The LUMO is higher in energy. If an electron is pushed from the HOMO into the LUMO, it is considered to be excited.

The figure to the right is the lowest unoccupied molecular orbital for ozone.

Dipole moments
For the 6-31G basis set: DX = -0.000306          DY = -0.483786          DZ = -0.364022       /D/ =   0.605443 (DEBYE)

For the CCD basis set: DX = 0.000968        DY = -0.677430         DZ = -0.509718         /D/ = 0.847776 (DEBYE)

For the CCT basis set: DX = 0.000191          DY = -0.685694         DZ = -0.515942       /D/ = 0.858122   (DEBYE)

Dipole moment of ozone in units Debye

Based off off the experimental value of LibreText (.53 D), the 6-31G basis set is the nearest.

Having a dipole moment and unequal electron density makes sense with ozone being a nonlinear triatomic molecule. Typically, having all the atoms the same would result in equal electron sharing but since the molecule is non linear, the electrons are distributed differently.

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Molecular Orbitals