Evaluation of MINDO/3 calculations in simple amides, ureas, and heterocycles of biological interest

Abstract

AbstractsThe performance of the M I N D 0 / 3 method has been evaluated in simple heteroatomic molecules that are representative of several important biological systems. Molecular geometries are accurate to within 0.04 A for bond lengths, and 3" for most bond angles. Dipole moments and charge distributions are estimated satisfactorily, and ionization potentials are predicted to an accuracy of 0.5 eV. The method is less accurate in estimating the ionization of some upper level u orbitals. The overall evaluation shows that MIND0/3 provides a good description of the geometries and electronic properties of the molecules studied