How do you calculate the dipole moment of water?

1 Answer
Feb 2, 2016

Let's suppose we put water on the xy-plane like so:

The dipole moment is calculated by looking up the dipole moment contributions from each O−H bond, which are polar, and summing them to get the net dipole. Each contribution is 1.5 D (debyes).

The net dipole points through oxygen down the y-axis in the negative direction.

Note that the dipole projection along the x directions cancel each other out; if the left dipole contribution was pointing to +x, the right contribution points to -x.

As a result, to calculate the net dipole, determine the projection of each dipole in the y direction, and then double it, since both OH bonds are identical.

The H−O−H bond angle of water is pretty much 104.4776∘ (it is okay to use 104.5∘).

Take the angle used in the projection to be from the vertical until each OH bond and you will get 104.4776∘/2, then imagine two right triangles.

With that, and the fact that cosθ=cos(−θ):

μy,left contribution=μOH×cos(52.2388∘)

=1.5 D×0.612=0.9187

μy,right contribution=μOH×cos(−52.2388∘)

=1.5 D×0.612=0.9187

Finally, we sum them up because they are both in the same y direction:

μtot=μy,left contribution+μy,right contribution

=0.9187+0.9187=1.837 D

which is pretty close to the actual 1.85 D.

Likely the error was either from the referenced OH dipole moment or the calculated bond angle (via Hartree-Fock theory using a cc-pVQZ basis set, but you don't need to know that).