B3LYP/6-31G^*
2-Hydroxy-4.6-dimethylpyridine-3-carbonitrile					2-Chloro-4.6-dimethylpyridine-3-carbonitrile
Atoms	Gas phase		PCM		Atoms	Gas phase			PCM
Atoms	MK’ charges	NPA	MK’ charges	NPA	Atoms	MK’ charges	NPA	MK’ charges		NPA
1 C	0.796	0.604	0.789	0.604	1 C	0.371	0.247	0.381		0.252
2 C	−0.600	−0.258	−0.590	−0.258	2 C	−0.278	−0.225	−0.300		−0.227
3 C	0.557	0.070	0.552	0.070	3 C	0.470	0.067	0.484		0.069
4 C	−0.714	−0.301	−0.708	−0.300	4 C	−0.639	−0.273	−0.660		−0.274
5 C	0.765	0.259	0.759	0.258	5 C	0.739	0.255	0.777		0.255
6 H	0.222	0.244	0.220	0.243	6 H	0.217	0.247	0.218		0.247
7 N	−0.775	−0.538	−0.769	−0.534	7 N	−0.591	−0.462	−0.602		−0.460
8 C	−0.545	−0.703	−0.541	−0.703	8 C	−0.585	−0.705	−0.624		−0.705