WebMO Demo Server

Login information

You may login to the WebMO Demo Server using the following guest credentials:

Job Time Limit: Since the WebMO Demo Server is a shared resource, jobs are limited to 30 sec of CPU time.

The following instructions will build the formaldehyde molecule, optimize its geometry, and display the results:

Log in to the WebMO Demo Server as Username="guest" and Password="guest" (no quotes)
In the WebMO Job Manager page, click New Job: Create New Job to display the Build Molecule page
On the Build Molecule page and in the WebMO Editor:

Note the status line ("Build - C ..."); click in the middle of the editor window to insert a carbon atom
In the menu, choose Build: O to make oxygen active; note the status line
Click on the C atom, drag, and let up the mouse button to insert a bond to an oxygen atom
Drag between C and O again to change the single bond to a double bond
In the menu, choose Clean-Up: Comprehensive Idealized; note that hydrogens are added, bond lengths are approximated, and bond angles are idealized (WebMO knows organic chemistry!)

In the bottom right corner of the Build Molecule page, click the Continue arrow
On the Choose Computational Engine page, click Mopac, and then click the Continue arrow
On the Configure Mopac Job Options page:

Select Calculation: Geometry Optimization
Click the Continue arrow to submit your job; note that your job appears on the WebMO Job Manager page

On the WebMO Job Manager page, wait until the job Status reads Complete; optionally click Refresh to update the page
Click the job title "CH2O" to arrive at the View Job page; scroll down to look at your Calculated Quantities; in particular:

Note the computed Symmetry (C2V), PM6 Heat of Formation (-20.698 kcal/mol), and Dipole Moment (2.977 Debye)
Note the computed C=O bond order (1.923) and C-H bond order (0.942)
Click the Partial Charge View icon (magnifying glass)
In the WebMO Viewer, click the adjust/select arrow and then click O, C, and H; look at the status line to view the computed O-C-H bond angle
To the left of the WebMO Viewer, click the Raw Output link to see what Mopac actually calculated