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The ab initio and MOPAC geometry optimizations are shown below for
the aromatic molecule, cholorbezene. The literature values found for
the bond angles were found to be....
For bond lengths the values were found to be....
The bond lengths and angles found using the
most optimized geometry for MOPAC are represented by the buttons above.
The bond lengths and angles found using the most
optimized geometry for ab initio are represent by the buttons above. DZV
was found to be the most accurate optimized geometry out of all of our
theories used.
The electrostatic potential of chlorobenzene can be
seen by clicking the button above. The highest electrostatic potential
is represented by the color blue and the lowest electrostatic potential
is represented with the color red.
The partial atomic charges of chlorobenzene are
labelled on each atom and can be seen by clicking the button above.
Partial charges occur when there is an uneven distribution of electrons due to the symmetry of the molecule.
The highest occupied molecular orbit (HOMO) was calculated by summing
the total electrons and dividing by two. The 29th orbital in this case
is the highest occupied molecular orbit.
The lowest occupied molecular orbit (LUMO) was calculated by summing
the total electrons and dividing by two. The 30th orbital in this case
is the lowest occupied molecular orbit.
You may look at any of these intermediate views again by clicking on the appropriate button.
Based on template by A. Herráez as modified by J. Gutow
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