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#457 LCAOcartoons: all 4 sp3 in same orientation

v11
closed-invalid
Miguel
Algorithms (14)
5
2010-03-22
2009-07-21
No

I may be missing something, but am finding strange creation of sp3 LCAOcartoons on an oxygen (#9). The 4 sp3 orbitals overlap in the same orientation.
In the same molecule, sp2 works fine on both oxygen (#8) and carbon (#7)
In other molecules, oxygens with two bonds also fail. Oxygens with one bond have 3 separate sp2a, b anc d, but d overlaps with c.
Carbon and nitrogen seem OK

Jmol 11.8.RC3
load benzoic.mol;
lcaocartoon select(atomno=9) "sp3a";
lcaocartoon select(atomno=9) "sp3b";
lcaocartoon select(atomno=9) "sp3c";
lcaocartoon select(atomno=9) "sp3d";
lcaocartoon select(atomno=8) "sp2a";
lcaocartoon select(atomno=8) "sp2b";
lcaocartoon select(atomno=8) "sp2c";
lcaocartoon select(atomno=7) "sp2a";
lcaocartoon select(atomno=7) "sp2b";
lcaocartoon select(atomno=7) "sp2c";

Discussion

  • Angel Herraez

    Angel Herraez - 2009-07-21

    sample file: benzoic acid

     
  • Angel Herraez

    Angel Herraez - 2009-07-21

    In the sentence "Oxygens with one bond
    have 3 separate..." I meant sp3a, sp3b, sp3c, sp3d (not sp2)

     
  • Bob Hanson

    Bob Hanson - 2010-03-22
    • status: open --> closed-invalid
     
  • Bob Hanson

    Bob Hanson - 2010-03-22

    on O with two bonds you should be using lpa and lpb

     

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