Table 4.
Comp. | log P | 0χv | 1χv | κα1 | R | J | Te | LUMO | HOMO | μ |
---|---|---|---|---|---|---|---|---|---|---|
1 | 3.80 | 19.26 | 12.12 | 23.45 | 16.83 | 1.11 | −6066.58 | −1.43 | −9.40 | 5.03 |
2 | 2.65 | 17.73 | 11.13 | 21.83 | 15.28 | 1.30 | −5592.84 | −1.61 | −9.55 | 4.89 |
3 | 3.59 | 18.95 | 12.06 | 23.56 | 16.94 | 1.10 | −5941.01 | −1.50 | −9.45 | 6.13 |
4 | 3.78 | 19.87 | 12.48 | 24.51 | 17.33 | 1.10 | −6096.83 | −1.48 | −9.44 | 6.46 |
5 | 4.18 | 19.22 | 12.64 | 22.87 | 16.44 | 1.11 | −5786.82 | −1.44 | −9.26 | 4.35 |
6 | 4.02 | 21.61 | 13.13 | 27.31 | 18.80 | 1.08 | −6892.74 | −1.52 | −9.47 | 4.57 |
7 | 3.96 | 20.28 | 12.60 | 25.43 | 17.87 | 1.04 | −6416.38 | −1.24 | −9.31 | 3.63 |
8 | 3.97 | 19.08 | 12.20 | 23.24 | 16.94 | 1.10 | −5876.24 | −1.44 | −9.41 | 5.94 |
9 | 4.32 | 20.37 | 12.63 | 24.68 | 17.23 | 1.11 | −6426.68 | −1.52 | −9.50 | 5.43 |
10 | 4.30 | 20.99 | 12.99 | 25.75 | 17.73 | 1.10 | −6456.92 | −1.53 | −9.50 | 6.26 |
11 | 4.54 | 22.73 | 13.64 | 28.55 | 19.20 | 1.08 | −7252.83 | −1.58 | −9.54 | 4.56 |
12 | 4.48 | 21.40 | 13.11 | 26.67 | 18.26 | 1.08 | −6776.58 | −1.50 | −9.31 | 4.94 |
13 | 4.32 | 20.37 | 12.63 | 24.68 | 17.24 | 1.12 | −6426.62 | −1.46 | −9.43 | 5.87 |
14 | 3.17 | 18.85 | 11.65 | 23.07 | 15.69 | 1.32 | −5952.87 | −1.59 | −9.56 | 4.39 |
15 | 4.11 | 20.07 | 12.58 | 24.79 | 17.35 | 1.11 | −6301.05 | −1.46 | −9.46 | 5.62 |
16 | 4.30 | 20.99 | 13.00 | 25.75 | 17.74 | 1.11 | −6456.86 | −1.46 | −9.44 | 5.91 |
17 | 4.70 | 20.33 | 13.15 | 24.10 | 16.85 | 1.13 | −6146.85 | −1.42 | −9.26 | 4.19 |
18 | 4.54 | 22.73 | 13.64 | 28.55 | 19.21 | 1.09 | −7252.77 | −1.52 | −9.48 | 4.22 |
19 | 4.48 | 21.40 | 13.11 | 26.67 | 18.26 | 1.08 | −6776.49 | −1.45 | −9.23 | 7.97 |
20 | 4.48 | 21.40 | 13.11 | 26.67 | 18.26 | 1.08 | −6776.58 | −1.50 | −9.31 | 4.94 |
21 | 2.75 | 18.51 | 11.60 | 22.71 | 16.33 | 1.11 | −6102.21 | −1.42 | −9.38 | 4.66 |
22 | 2.54 | 18.20 | 11.55 | 22.81 | 16.44 | 1.10 | −5976.63 | −1.49 | −9.43 | 5.76 |
23 | 2.54 | 18.20 | 11.55 | 22.81 | 16.44 | 1.10 | −5976.63 | −1.49 | −9.43 | 5.76 |
24 | 2.73 | 19.13 | 11.97 | 23.77 | 16.83 | 1.10 | −6132.46 | −1.46 | −9.42 | 6.76 |
25 | 3.13 | 18.47 | 12.12 | 22.13 | 15.94 | 1.12 | −5822.44 | −1.43 | −9.27 | 4.07 |
26 | 2.97 | 20.87 | 12.61 | 26.56 | 18.30 | 1.08 | −6928.37 | −1.51 | −9.45 | 4.92 |
27 | 2.91 | 19.53 | 12.09 | 24.68 | 17.37 | 1.08 | −6452.11 | −1.43 | −9.31 | 5.85 |
28 | 2.92 | 18.33 | 11.69 | 22.50 | 16.44 | 1.10 | −5911.86 | −1.44 | −9.39 | 5.67 |