Computer programs nucleophilic reactivity

The atomic orbital coefficients that are printed can be used to determine electron densities, and in most computer programs are employed internally to generate graphical representations of the molecular orbitals. Furthermore, according to frontier molecular orbital theory, bond formation is dependent on overlap between the highest occupied molecular orbital of the nucleophile and lowest unoccupied molecular orbital (LUMO) of the electrophile. The magnitude of the coefficients in the appropriate molecular orbital at a particular atom provides an indication of reactivity. 

---