Avogadro Conformer search - high energy conformer


I used the Avogadro Conformer Search (under Extensions-Molecular Mechanics) to find conformations for hexane.

The highest energy conformer listed (View-Properties-Conformer properties) has an energy of 1190 !!

As it turns out, this is the lowest energy conformer - the all-anti conformer. When I calculate the energy for this structure, I get -5.474 (Extensions-Molecular Mechanics-Calculate Energy)

It would be nice if the units for the energy were specified.

All the other results from the Conformer Search look reasonable.

One other thing I noticed: You can sort the Conformer results by energy. It would be nice if you could also sort by Conformer number because it looks pretty. Once you have sorted by energy, the numbering in the left column is out of order.


Dr. Steven P. Wathen
Associate Professor of Chemistry
Siena Heights University
1247 East Siena Heights Drive
Adrian, MI 49221

(517) 264-7657