The current trends of the didactic methodology are oriented towards the formation of competencies applicable in the context of the dynamic evolution of the technologies. The educational system should provide pupils/students with the opportunity to integrate knowledge from different fields in order to understand logically the essence of natural phenomena. Using computational calculations to determine the spatial configuration and energy of molecular systems allows students to apply specialized programs to determine the most convenient molecular state. This method allows the integrated development of chemistry skills and the use of information technologies to solve specific problems in the field, which allows the growth of specialists with the capacity to work in different situations to respond to challenges of varying degrees of difficulty.