AOMix-CDA Revision 2.13 (Copyright:S.I.Gorelsky,2003-2007) This software is provided under written license and may be used, copied, transmitted or stored only in accord with that license. ************************************************************************ Use of the AOMix-CDA program should be acknowledged in publications as: 1. S.I.Gorelsky, AOMix-CDA program, http://www.sg-chem.net/ 2. S.I.Gorelsky, S.Ghosh, E.I.Solomon, J.Am.Chem.Soc. 2006, 128, 278-290 ************************************************************************ Created Sun May 20 16:15:38 2007 from ZDO HyperChem Input files from AOMix, revision 6.33 Molecule: Single Point, SemiEmpirical, molecule = C:\CDA\BH3CO-G98\BH3CO.hin. Details:AM1 Molecule Fr.1 Fr.2 # of basis functions: 15 7 8 # of alpha electrons: 8 3 5 # of beta electrons: 8 3 5 Employed spin model : R R R Alpha<->Beta FO swap: No No No --- ALPHA-SPIN ORBITALS --- Alpha-spin MOs contributions to Mayer bond orders, 2(PA*S)(PA*S) 1 ------- 2 0.444 Alpha-spin MO compositions in terms of fragment orbitals, charge donation (CT) and electronic polarization (PL) terms: [see J. Am. Chem. Soc. 2006, 128 (1), 278-290 for details]. ============================================================== Fragment 1 2 ============================================================== FO contributions (%) to occupied MOs, symmetry a1 OFOs: 98.5 280.5 UFOs: 20.5 0.6 FO contributions (%) to occupied MOs, symmetry e OFOs: 193.2 199.9 UFOs: 0.3 6.6 -------------------------------------------------------------- FO contributions (%) to all occupied MOs OFOs: 291.6 480.4 UFOs: 20.8 7.2 Sum%: 312.5 487.5 -------------------------------------------------------------- FO contributions (%) to unoccupied MOs, symmetry a1 OFOs: 1.5 19.5 UFOs: 179.5 99.4 FO contributions (%) to unoccupied MOs, symmetry e OFOs: 6.8 0.1 UFOs: 199.7 193.4 -------------------------------------------------------------- FO contributions (%) to all unoccupied MOs OFOs: 8.4 19.6 UFOs: 379.2 292.8 Sum%: 387.5 312.5 ============================================================== PL(1) - PL(2): 1.2 CT(2->1) - CT(1->2): 12.5; net charge donation of 0.249 electrons Electron donation between fragments (<0.001e for any omitted MO) ================================================================ Please note that the donation values in the table below are evaluated according to the method of Dapprich and Frenking [J. Phys. Chem. 1995, v.99, p.9352] and include both charge donation and electronic polarization contributions [see J. Am. Chem. Soc. 2006, 128 (1), 278-290 for details]. ================================================================ Alpha MO 1->2 2->1 HOMO -7 (# 1) 0.000 0.002 a1 HOMO -6 (# 2) 0.002 0.034 a1 HOMO -5 (# 3) 0.003 0.000 a1 HOMO -2 (# 6) 0.001 0.170 a1 HOMO -1 (# 7) 0.032 0.001 e HOMO 0 (# 8) 0.032 0.001 e ----------------------------- a1 orbitals: 0.006 0.205 e orbitals: 0.066 0.003 ----------------------------- Total over OMOs 0.072 0.208 ============================= TotalALPHA+BETA 0.143 0.417 FRAGMENT POPULATIONS in the whole molecule calculated in the AO & FO basis sets --------------------------------------------------------------------------- ALPHA ORBITALS BETA ORBITALS TOTAL ALPHA-BETA(SPIN) Fragm - AO ---- FO - -- AO ---- FO - -- AO ---- FO - -- AO ---- FO - 1: 3.125 3.125 3.125 3.125 6.249 6.249 0.000 0.000 2: 4.875 4.875 4.875 4.875 9.751 9.751 0.000 0.000 ======== The largest coefficient in the wave function === alpha-spin LCAO-MO: 1(index= 12) c= 0.789 alpha-spin LCAO-FO: 10(index= 14) c= 0.808 alpha-spin LCFO-MO: 1(index= 8) c= 0.998 Mulliken populations of atomic orbitals in the isolated fragments, in the whole molecule, and their difference (molecule pop. minus fragment pop.) Notation: P = AO which is populated by more than 0.1 e- in the molecule D = AO which is de-populated by more than 0.1 e- in the molecule relative to the fragments ------------------------------------------------------------------------------- Alpha-spin AO Population Atomic Orbital Frg. Fragment Molecule (M-FR) ---------------- ---- ------------------------- 1 1 0.636 0.593 -0.043 d 2 1 0.279 0.337 0.058 p 3 1 0.319 0.358 0.039 p 4 1 0.121 0.253 0.132 P 5 1 0.548 0.528 -0.021 d 6 1 0.548 0.528 -0.021 d 7 1 0.548 0.528 -0.021 d 8 2 0.906 0.767 -0.139 D 9 2 0.315 0.337 0.022 p 10 2 0.290 0.317 0.027 p 11 2 0.413 0.419 0.006 12 2 0.935 0.937 0.002 13 2 0.721 0.712 -0.009 14 2 0.728 0.724 -0.004 15 2 0.693 0.663 -0.030 d Sum of the above: 8.000 8.000 0.000 Finished at Sun May 20 16:15:52 2007