Hi, I am doing NBO calculation for nanoparticle phosphate interaction. In phosphate group one of the oxygen forms double bond with phosphorus. For this P=O bond, I got three bonding orbitals (BD - 2 centers) such as,
(1.90162) BD ( 1) P 62 - O 63
(1.92771) BD ( 2) P 62 - O 63
(1.91951) BD ( 3) P 62 - O 63
I dont understand why is it happening? There should be two entries for this particular bond. Can anyone give me any suggestions?