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August 24, 2016
The WebMO Demo Server is now up and running! Log in as follows:
Job Time Limit: Because the WebMO Demo Server is a shared resource, jobs are limited to one minute (60 seconds) 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"
- In the Build Molecule page, in the WebMO Editor applet:
- Note the status line ("Build Mode - C ..."); click in the middle of the applet 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; note that hydrogens are added, bond lengths are idealized, and bond angles are idealized (WebMO knows organic chemistry!)
- In the bottom right corner of the Build Molecule page, click the Continue arrow
- In the Choose Computational Engine page, click Mopac, and then click the Continue arrow
- In the Configure Mopac Job Options page:
- Select Calculation: Geometry Optimization
- Click the Continue arrow to submit your job; note that your job appears in the WebMO Job Manager page
- In the WebMO Job Manager page, click "Refresh" to update the page; note that the job Status is Complete
- Click the job title "CH2O" to arrive at the View Results page; scroll down to look at your Calculated Quantities; in particular:
- Note the computed Symmetry (C2V), Heat of Formation (-34.08 kcal/mol), and Dipole Moment (2.16 Debye)
- Note the computed C=O bond order (1.98) and C-H bond order (0.93)
- Click the Partial Charge View icon (magnifying glass)
- In the WebMO Viewer applet, click O, shift-click C, and shift-click H; look at the status line to view the computed O-C-H bond angle
- To the left of the WebMO Viewer applet, click the Raw Output link to see what Mopac actually calculated
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