Table 3. A summary of the calculated interaction energies for the title compound (kJ mol−1).
Please define N and R
| N | Symop | R | E_ele | E_pol | E_dis | E_rep | E_tot |
|---|---|---|---|---|---|---|---|
| 1 |
x, −y +
, z +
|
14.92 | 0.6 | −0.2 | −2.7 | 0.4 | −1.6 |
| 0 | -x, −y, −z | 6.11 | −24.1 | −4.8 | −85.9 | 77.8 | −55.8 |
| 0 | -x +
, −y, z +
|
11.23 | −33.2 | −7.5 | −17.8 | 38.4 | −32.3 |
| 1 | -x +
, −y, −z +
|
7.82 | −17.7 | −6.2 | −44.9 | 42.1 | −36.4 |
| 0 | -x +
, y +
, z
|
9.48 | −0.7 | −1.1 | −13.3 | 8.2 | −8.0 |
| 0 |
x +
, −y +
, −z
|
8.88 | −10.8 | −3.0 | −17.6 | 14.2 | −20.1 |
| 0 |
x, −y +
, z +
|
13.01 | −0.0 | −0.5 | −9.9 | 3.6 | −6.8 |
| 1 | -x, y +
, −z +
|
12.22 | −0.1 | −0.7 | −10.2 | 8.5 | −4.2 |
| 0 | -x, −y, −z | 5.85 | −11.3 | −1.1 | −69.5 | 42.1 | −47.3 |