It has been experimentally demonstrated that the stereometric packings of two new bisPC71BM isomers have an important impact on the power conversion efficiency of organic solar cells. Here, a theoretical investigation is made to reveal the mechanism behind from detailed photophysical processes in performed cells. The results show that the crystal packings of isomers affect the electron mobilities dominantly from the electronic coupling for electron transfer, and the trends of calculated mobilities are consistent with experimental measurements although the magnitudes are obviously larger. For the performed cells from two isomers with poly(3-hexylthiophene) as a donor, it is found that the exciton dissociation yields are also different, manifesting that stereometric packings essentially control the cell efficiency via both electron mobilities and exciton dissociation. Furthermore, the reasons for low cell efficiencies are analyzed, and possible improvements are suggested.