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  Dashboard > CCR Web > ... > Introduction to WebMO > WebMO Building a Molecule
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WebMO Building a Molecule

Building a molecule and adjusting the dihedral angle.

Create the molecule.

  • Add 3 carbon atoms in the Editor window.
    • Create bonds between atoms, with a double bond between the second (C2) and third carbon (C3).

  • Add 1 oxygen atom with double bond to the first carbon (C1).

  • Click on Comprehensive Cleanup (brush icon on left margin).
    • This the optimize the geometry and add the hydrogen atoms.

Adjust the dihedral angle.

  • Click on Tools in the upper margin and select Adjust from the menu.
    • Click on the oxygen atom.

  • Shift and click on the first carbon (C1).

  • Shift and click on the second, then third carbon atoms.
    • Now the Adjust Dihedral Angle icon is available in the left margin.
      • Click on the icon (between arrow and brush).

  • As an example, change the angle to 90.0.

Center for Computational Research - University at Buffalo - State University of New York