Table 4.

Different interaction energies of compound in KJ/mol.

N	Symop	R (A0)	Eele	Epol	Edis	E rep	Etot
1 2 2 2 1 2 1 2 1 1	-x, -y, -z x,-y + 1/2, z + 1/2 x, y, z -x,y + 1/2,-z + 1/2 -x, -y, -z -x,y + 1/2,-z + 1/2 -x, -y, -z x,-y + 1/2, z + 1/2 -x, -y, -z -x, -y, -z	13.42 12.65 12.20 13.80 7.21 4.29 7.20 7.43 11.56 9.76	2.1 −15.6 5.4 0.5 −12.4 −8.7 1.0 −6.1 −7.9 −3.3	−0.5 −3.7 −2.4 −0.2 −2.9 −4.0 −4.0 −2.1 −2.2 −0.3	−3.1 −8.3 −10.1 −2.0 −15.8 −71.2 −36.7 −18.8 −9.6 −3.5	0.0 5.3 5.7 0.0 5.3 34.5 20.5 9.8 1.5 0.1	−0.9 −21.4 −0.6 −1.4 −24.5 −47.6 −18.0 −16.7 −16.9 −6.7