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Dipole Moment Calculation Plugin

This manual gives you a guide on how to use the Dipole Moment Calculation Plugin.

Introduction

Dipole moment (denoted by μ) is the measure of net molecular polarity and describes the charge separation in a molecule in which electron density is distributed unequally between its atoms.

The Dipole Moment Plugin calculates the total dipole moment vector of a molecule expressed in the principal axis frame. It is calculated from a 3D structure of the molecule and its atomic partial charges. Its unit is Debye (D). The calculated dipole moment vector is shown in a MarvinSpace window in 3D along with the input structure.

images/download/attachments/1806666/dipole1.png

Fig. 1 The result window of the Dipole Moment Plugin

About the forcefield used in the dipole moment calculation

Before v. 26.1.1 the dipole moment calculation used the ChemAxon Dreiding forcefield to generate the input conformer. Since v. 26.1.1 it uses the Chemaxon MMFF94 forcefield for the same purpose, resulting in a chemically more accurate input structure.

References

  1. Miller, K. J.; Savchik, J. A., J. Am. Chem. Soc. , 1979 , 101, 7206-7213; doi

  2. Jensen, L.; Åstrand, P.-O.; Osted, A.; Kongsted, J.; Mikkelsen, K.V., J. Chem. Phys. , 2002 , 116, 4001-4010; doi