Researchers have been concerned with the subsequent study of caffeine extraction. The objective of this article was to demonstrate how the caffeine-dichloromethane-water emulsion is formed. We use the theory of the electron transfer coefficient (ETC) as the cornerstone of our research. All the simulations of the interactions of the substances involved were calculated with the hyperchem simulator. The emulsion is formed because the ETC = 36,196 of the caffeine-CH2Cl2 interaction is the lowest of the cross-band interactions of the mixture. It will expect massive amounts of caffeine emulsified with CH2Cl2 and water. In conclusion, the gravitational well and the quantum well of caffeine coincide in being the lowest of all the wells calculated. It means that both CH2Cl2 and H2O will not destroy caffeine. That is, caffeine will be kept as a pure substance even after extraction with these two solvents. Although CH2Cl2 extracts more caffeine, due to its low ETC, the product for human consumption can be contaminated.