NBO6 and transition metals

NBO6 and transition metals

Postby HenriqueJunior » Sun Feb 14, 2016 7:19 am

Dear NBO forum,
I'm using NBO6 + ORCA in my work about molecular magnetism and, for this purpose, a great part of my work has to deal with transition metals.
I have seen great results provided by NBO6 and decided to use it on my structures, but I'm obtaining weird results:
* My metallic centers (if I'm interpreting it right) are showing as having no bonds, just CR and LP:
Code: Select all
           NBO                 Occupancy
 ========================================
 Molecular unit  1  (Cu)
 ------ Lewis ---------------------------
    1. CR ( 1)Cu  1             2.00000
    2. CR ( 2)Cu  1             2.00000
    3. CR ( 3)Cu  1             1.99999
    4. CR ( 4)Cu  1             2.00000
    5. CR ( 5)Cu  1             1.99998
    6. CR ( 6)Cu  1             2.00000
    7. CR ( 7)Cu  1             1.99998
    8. CR ( 8)Cu  1             2.00000
    9. CR ( 9)Cu  1             1.99999
  115. LP ( 1)Cu  1             1.99578
  116. LP ( 2)Cu  1             1.99215
  117. LP ( 3)Cu  1             1.99098
  118. LP ( 4)Cu  1             1.97868
 ------ non-Lewis -----------------------
  340. LV ( 1)Cu  1             1.52311
  341. LV ( 2)Cu  1             0.45648
  507. RY ( 1)Cu  1             0.02673
  508. RY ( 2)Cu  1             0.00936
  509. RY ( 3)Cu  1             0.00891

I can not disclosure the whole molecule (sorry for that) but it does have 2 Cl directly bonded to Cu and this Cu is coordinated to my organic ligand (picture attached).

Any help or clarification is much appreciated.
Image
HenriqueJunior
 
Posts: 3
Joined: Wed Feb 03, 2016 5:02 am

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