Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different charge values and there is no consensus on the most useful approach. In this work, Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, DMA and AIM methods were selected to compute atomic charges and electric dipole moment vector of N-{N-(Pterin-7-yl)carbonylglycyl}-L-tyrosine molecule, a ricin inhibitor which has different types of bonds and chemical environments. While MBS and DMA methods provided the most chemically consistent charges according to atomic electronegativity and electron resonance effects criteria, Chelp, Chelpg and MK had the worst performances. Atomic charges and dipole moment calculated by the Hirshfeld method had the smallest magnitudes, a well-known behavior. Despite the differences among atomic charges predicted by all methods, the direction of the dipole moment vector was essentially the same. Further charge calculations using different basis sets and quantum methods indicated that the dependency on this aspect was the highest for Mulliken and Chelp and the lowest for MBS, Hirshfeld and DMA methods. Thus, results point to MBS and DMA as the most suitable methods for computing chemically consistent atomic charges and dipole moment vectors of similar systems for different applications; e.g., molecular dynamics.

ABSTRACT: Smokeless propellants have been studied and manufactured for many decades. They can exist in various physical forms and also can have different properties according to the use of each propellant. One important form of smokeless powders is the ball powder, which has spherical grains. The manufacture process of the ball powder has many advantages over the usual way to manufacture a smokeless powder. For example, unstable and even deteriorated nitrocellulose, after being stabilized again, can be used to produce spherical powders. Also, the process to produce them requires less water and energy, which can result in a cheaper way to manufacture powders. In this review, the spherical powders manufacturing process is described, as well as the characteristics and advantages of this specific form of a double-base powder.