How to calculate the volume of a molecule?
Please could someone help me to calculate the volume of a molecule in Chem3D.
Under "Calculations" > "Compute Properties" > "ChemPropStd" there is "Connolly Solvent Excluded Volume"
Is this the molecular volume?
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Official comment
Hi,
The volume enclosed by the Connolly surface is called the solvent-excluded volume. It is not the molecular volume.
Molecular Volume:
1. Go to Calculations>Compute Properties.
2. Expand Gaussian Interface and select Molecular Volume.
3. Click OK.
An alternative method:
1. Go to Calculations>Gaussian Interface>Compute Properties.
2. In the Properties tab, select Molecular Volume and click Run. -
Hi Juan,
Thank you for these suggestions. I am afraid that I do not see Gaussian Interface under the Calculations tab. Nor do I see it within the Compute Properties window.
Under Calculations, I only see:
Dihedral Driver
Extended Huckel
MM2
Compute Properties
Under Compute Properties, I only see:
ChemPropStd
CLogP Driver
Molecular Networks
Molecular Topology
Do I need to activate the Gaussian Interface feature in a settings/properties area somewhere?
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Hi,
Sorry. This is only possible with Chem3D Ultra (included with the ChemOffice license). If you go to Help > About ChemDraw and only see Chem3D Pro, then you will not see these options.
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Hi Juan,
Yeah, it looks like I only have Pro.
I'll see if I can convince the budget holder to upgrade to Ultra....
Many thanks for your help!
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Since the volume of voids and changes in volume owing to interactions are included in the result for ν, the volume of a molecule vj = Vj/N (where V is the molar volume V = MW/ρ) is not the same as van der Waals volume V. https://support.revvitysignals.com/hc/en-us/community/posts/19028360450836-How-to-calculate-the-volume-of-a-papa's games-molecule
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