ChiralJon
Selected Water NBOs
Two of the isolated water molecule's natural bonding orbitals (there are 31 in total). NBO 4 (1LP ) from oxygen (occupancy 1.997). NBO 5 (1LP) from oxygen (occupancy 1.994). They are to do with oxygen's two lone pairs and nucleophilic properties, as well as hydrogen bonding capabilities. Firefly 8.2.0 DFT B3LYP 6-311G(d,p) geometry (no imaginary frequencies), NBO 5.9 output and Jmol visualization. C2v point group symmetry. Total energy = -76.4483 a.u.
Selected Water NBOs
Two of the isolated water molecule's natural bonding orbitals (there are 31 in total). NBO 4 (1LP ) from oxygen (occupancy 1.997). NBO 5 (1LP) from oxygen (occupancy 1.994). They are to do with oxygen's two lone pairs and nucleophilic properties, as well as hydrogen bonding capabilities. Firefly 8.2.0 DFT B3LYP 6-311G(d,p) geometry (no imaginary frequencies), NBO 5.9 output and Jmol visualization. C2v point group symmetry. Total energy = -76.4483 a.u.