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The ab initio and MOPAC geometry optimizations are shown below for
the molecule water. The literature values found for the
bond angles were 104.51 degrees and the bond length was 0.9575
Angstroms.
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. AM1 was found to be the
most accurate optimized geometry out of all of our theories used in
calculating bond length and bond angle. The percent error between the
calculated bond length and the experimental was 0.26%. The
percent error between the experimental bond angles and the calculated
was 0.96%.
The highest occupied molecular orbit (HOMO) was calculated by summing
the total electrons and dividing by two. The 5th 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 6th orbital in this case
is the lowest occupied molecular orbit.
The electrostatic potential of water 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 water 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
Based on template by A. Herráez as modified by J. Gutow
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