We find over the set of molecules considered, over 140 molecules have a range of 3 D or more, and 75 molecules have a range of 4 Debye or above across multiple conformers in the study. Figure \ref{423369} illustrates the example of omegacsd_CNBPCT
, with two conformers that are close in energy yet span dramatically different dipole moments. Using B3LYP-D3BJ (TZ), the computed dipole moments range from 1.41D to 9.78D. The molecule contains two carbonyl bonds, either parallel (high dipole moment) or anti-parallel (low dipole moment) depending on the rotation of several bonds and the more polar conformer is predicted to be more stable by B3LYP-D3BJ, possibly due to an intramolecular hydrogen bond. On the other hand, using DLPNO-CCSD(T) cc-pVTZ, the conformers differ by only 0.3 kcal/mol, with the anti-parallel, less polar conformer more stable than the other.