Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon
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Geometry optimization in MacMol* was used to arrive at the lowest
energy geometry of the molecule. Five levels of optimization were
used: AM1, PM3, 6-21G, 6-31G, and DZV. It was found that the most
energetically favorable orientation was the DZV optimization. The
literature value of the bond length of hydrogen fluoride 0.917
angstrom.* In the image to the right, the green atom is fluorine and the
white atom is hydrogen.
The optimization AM1 was further optimized using the 6-21G.
The 6-21G optimization is the lowest level of optimization found in the
ab initio.
The AM1 was further optimized using the 6-31G. This could have
been done using the previous 6-21G optimization, but since it is a
diatomic molecule it is not essential. The result in the 6-31G
optimization had an equivalent bond length to the DZV optimization.
The DZV is the highest level of optimization in the ab initio.
This optimization was derived from the AM1 optimization. Again,
this could have been derived from the previous 6-31G optimization, but
because it's a diatomic molecule it was not essential.
The HOMO or
Insert more information for HOMO Oribitals here.
The button LUMO Oribitals will appear below. Insert information for LUMO Oribitals here and below.
Insert more information for LUMO Oribitals here.
The button Electrostatic Potential will appear below. Insert information for Electrostatic Potential here and below.
Insert more information for Electrostatic Potential here.
The button Partial Charges will appear below. Insert information for Partial Charges here and below.
Insert more information for Partial Charges here.
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
Using directory /Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF
adding JmolPopIn.js
...jmolApplet0
...adding 6-21G_Bond_Length.png
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...copying
file:/Users/student/Desktop/MO_calcs_Danielle_Kevin/HF/HF_AM1_6-21G.log
to
/Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF/HF_AM1_6-21G.log
...adding 6-21G_Bond_Length.spt
...jmolApplet1
...adding 6-31G_Bond_Length.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF
...copying
file:/Users/student/Desktop/MO_calcs_Danielle_Kevin/HF/HF_AM1_6-31G.log
to
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/Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF/HF_AM1_6-31G.log.gz
/Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF/HF_AM1_6-31G.log.gz
...adding 6-31G_Bond_Length.spt
...jmolApplet2
...adding DZV_Bond_Length.png
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...copying
file:/Users/student/Desktop/MO_calcs_Danielle_Kevin/HF/HF_AM1_DZV.log
to
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/Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF/HF_AM1_DZV.log.gz
/Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF/HF_AM1_DZV.log.gz
...adding DZV_Bond_Length.spt
...jmolApplet3
...adding HOMO_Oribitals.png
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...adding HOMO_Oribitals.spt
...jmolApplet4
...adding LUMO_Oribitals.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF
...adding LUMO_Oribitals.spt
...jmolApplet5
...adding Electrostatic_Potential.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF
...adding Electrostatic_Potential.spt
...jmolApplet6
...adding Partial_Charges.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/MO_calcs_Danielle_Kevin/Site_Folder_(KKDK)/HF
...adding Partial_Charges.spt
