Welcome to the CAChe Molecular Modeling Tutorials

Department of Chemistry

University of Pittsburgh at Johnstown

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Building Small Molecules - I

Task: Build Water, H2O

Time: 3 minutes

In the first steps of building a molecule you use the Atom icon to build the atoms and bonds that constitute the molecule.

  1. Begin with a new Workspace.  Select File|New from the menu bar.
  2. Select the Atom icon . Your cursor turns into the atom tool .
  3. Select the arrow button in the element type box   and select oxygen.  Make sure the hybridization is sp3 .
  4. Click in the workspace to draw an oxygen atom .
  5. Now we want to add the hydrogen atoms.  Select the arrow button in the element type box and select hydrogen.  Make sure the hybridization is s-line . Click on the oxygen and drag.  When you release the mouse button you will see that a hydrogen atom is attached to the oxygen .
  6. Repeat this step to add a second hydrogen atom  .
  7. You probably noticed that the geometry of your water molecule may not look right (certainly not like the pictures in your text book). We can fix this easily.
  8. Click on the select tool and click in the workspace (not on any atoms or bonds) to select the entire molecule.
  9. First we want to add the lone pairs.  From the menu bar, select View|Show Electrons. Two lone pairs of electrons will appear on your molecule and there will be a check mark next to the View Electrons option .
  10. Select Beautify|Comprehensive from the menu bar You may have (already) figured out that you can add the hydrogen atoms to the nitrogen by selecting Beautify|Comprehensive.
  11. To save your finished molecule select File|Save and save it as "water".

In the next lesson you will build a methane molecule.