Dipole Moment

I am a retired chemist, I need a molecule's dipole moment, below. HyperChem gives 0.58 D.  Model THF is 1.75 D measured but =0.51 D HyperChem.  Public Access to MARVIN via Win7/Chrome does not include dipole moment output.  If somebody would be kind enough to run and post

(1R,2R,3R,5R,6S,8R,9R,10S)-4-oxapentacyclo[6.3.0.0^2,6.0^3,10.0^5,9]undecane

4-oxa-D₃-trishomocubane re Russ. Chem. Rev. 79(11) 1005 (2010).

I would be most grateful. Attached find cubane.zip containing oxa.mrv from MARVIN and mm+ minimized HyperChem RtrishomoO.hin. Thank you!

xenophage[usual connector]gmail.com

Hi, 

the dipole moment value is 2.37 D. Well, the calculation worked correctly in the plugin. I attached a picture below on the plugin output table. 

I hope this helps. 

Best regards, 

Daniel

Thank you so much!  Let's look at model compounds versus outputs.  THF 1.75 D, 4-oxa 2.37 D (MARVIN) and 0.58 (HyperChem); acetone 2.69 D, 4-ketone 3.00 (HyperChem).

HyperChem output:  Dipole Moment: x=0.155817 y=0.414601 z=0.374039 total=0.579722  I verified geometry, atom type assignment, atom labels, and iterated 32,500 times.  Superposing the ether and the hydrocarbon shows a very close 3-D fit.   The dipole moment did not  change.  Go figure.

Microwave rotation spectral intensity requires a swept dipole first order, or at least differential polarizability second order (re methane). Vacuum supersonic expand the racemate  (4-oxa, 4-ketone; triketone second order as a symmetric oblate rotor) to about 1 kelvin, take the chirped pulse FT microwave spectrum (rotation temperature).  We all know that enantiomers are indistinguishable unless there is a resolved chiral background.

Synthesis is straightforward,  Russ. Chem. Rev. 79(11) 1005 (2010).  The ether starts with furan rather than Cp.  The triketone appears accessible through ferrous picolinate-catalyzed oxidation of the methylenes in preference to tertiary positions.

Parity violations, symmetry breakings, chiral anomalies, baryogenesis, Chern-Simons repair of Einstein-Hilbert action, and the empirical failure of SUSY suggest vacuum trace chiral anisotropy acting only upon matter.  Photons detect no vacuum refraction, dispersion, dissipation, dichroism, or gyrotropy.  Nobody has looked at matter because chemistry and physics have nothing in common.  "8^>)  Given fat dipoles I can hunt for an adventurous microwave group.  Enantiomeric rotation temperature-divergent output is ridiculous. The worst it can do is succeed.

Thanks again.