A first principles prediction of the crystal structure of C6Br2ClFH2

We have constructed an intermolecular potential for the 1,3-dibromo-2-chloro-5-fluorobenzene molecule from first principles using SAPT(DFT) interaction energy calculations and the Williams–Stone–Misquitta method for obtaining molecular properties in distributed form. This molecule was included in the fourth Blind Test of crystal structure prediction organised by the Cambridge Crystallographic Data Centre. Using our potential, we have predicted the crystal structure of C 6 Br 2 ClFH 2 and found the lowest energy solution to be in excellent agreement with the experimentally observed crystal when it was subsequently revealed.