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. Author manuscript; available in PMC: 2018 May 30.
Published in final edited form as: J Comput Chem. 2017 Mar 20;38(14):1057–1070. doi: 10.1002/jcc.24782

Table 1.

Cartesian coordinates (in A) of all charges for monopole, dipole, quadrupole, and octapole models

Model Positive charge Negative charge
Monopole (−0.10, −0.10, 0.90) NA
Dipole (−0.10, −0.10, 0.90) (−0.10, −0.10, −0.10)
Quadrupole (0.70, −0.10, −0.10) (0.70, 0.70, −0.10)
(−0.10, 0.70, −0.10) (−0.10, −0.10, −0.10)
Octapole (0.57, −0.20, 0.57) (0.57, 0.57, 0.57)
(−0.20, 0.57, 0.57) (−0.20, −0.20, 0.57)
(0.57, −0.20, −0.20) (0.57, 0.57, −0.20)
(−0.20, 0.57, −0.20) (−0.20, −0.20, −0.20)