Skip to main content

Advertisement

Table 6 Chemical reactivity descriptors calculated

From: In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Mol. E HOMO E LUMO GAP E I A χ µ n σ m
1 − 8.954 2.096 11.050 8.954 − 2.096 − 3.429 3.429 5.525 0.181 5.429
2 − 10.343 3.969 14.312 10.343 − 3.969 − 3.187 3.187 7.156 0.140 3.927
3 − 8.971 4.13 13.102 8.973 − 4.13 − 2.421 2.421 6.551 0.153 0.178
4 − 8.351 4.112 12.463 8.351 − 4.112 − 2.119 2.119 6.232 0.16 1.672
5 − 9.356 4.94 14.296 9.356 − 4.94 − 2.207 2.207 7.148 0.139 1.96
6 − 10.751 6.545 17.296 10.751 − 6.545 − 2.102 2.102 8.648 0.115 1.751
7 − 9.308 2.797 12.106 9.308 − 2.797 − 3.255 3.255 6.053 0.165 3.989
8 − 8.945 5.270 14.215 8.945 − 5.270 − 1.837 1.837 7.108 0.140 1.864
9 − 8.646 4.517 13.162 8.646 − 4.517 − 2.064 2.064 6.581 0.152 0.711
10 − 9.080 4.409 13.490 9.080 − 4.409 − 2.335 2.335 6.745 0.148 2.873
11 − 8.808 4.832 13.641 8.808 − 4.832 − 1.988 1.988 6.820 0.147 2.137
12 − 8.545 3.951 12.496 8.545 − 3.951 − 2.297 2.297 6.248 0.160 1.368
13 − 8.481 4.075 12.555 8.481 − 4.075 − 2.202 2.202 6.277 0.159 1.921
14 − 9.180 1.997 11.177 9.180 − 1.997 − 3.591 3.591 5.588 0.179 4.237
15 − 8.542 4.17 12.712 8.542 − 4.17 − 2.186 2.186 6.356 0.157 0.054
16 − 9.491 3.82 13.311 9.491 − 3.82 − 2.835 2.835 6.656 0.15 3.599
17 − 8.432 4.303 12.735 8.432 − 4.303 − 2.064 2.064 6.367 0.157 0.328
18 − 10.288 5.493 15.782 10.288 − 5.493 − 2.397 2.397 7.891 0.127 1.727
19 − 9.05 2.340 11.390 9.050 − 2.346 − 3.360 3.360 5.701 0.18 4.732
20 − 8.859 4.724 13.583 8.859 − 4.724 − 2.068 2.068 6.792 0.147 2.409
21 − 8.268 4.476 12.744 8.268 − 4.476 − 1.896 1.896 6.372 0.157 0.39
22 − 8.704 4.909 13.613 8.704 − 4.909 − 1.897 1.897 6.807 0.147 0.206
23 − 7.752 6.518 14.271 7.753 − 6.518 − 0.617 0.617 7.136 0.14 3.777
24 − 10.387 4.417 14.804 10.387 − 4.417 − 2.985 2.985 7.402 0.135 2.525
25 − 8.523 3.985 12.508 8.523 − 3.985 − 2.268 2.268 6.254 0.159 1.397
26 − 10.727 5.844 16.571 10.727 − 5.844 − 2.441 2.441 8.286 0.121 1.855
27 − 9.46 5.094 14.554 9.461 − 5.094 − 2.183 2.183 7.278 0.137 3.754
28 − 10.473 3.961 14.434 10.474 − 3.961 − 3.256 3.256 7.217 0.138 3.506
29 − 8.98 3.88 12.86 8.98 − 3.88 − 2.55 2.55 6.43 0.16 2.32
30 − 8.745 4.901 13.646 8.746 − 4.901 − 1.922 1.922 6.824 0.146 0.586
31 − 9.082 4.442 13.524 9.082 − 4.442 − 2.320 2.320 6.762 0.148 1.361
32 − 10.918 5.517 16.435 10.918 − 5.517 2.7 − 2.7 8.218 0.121 2.047
33 − 10.711 3.419 14.130 10.712 − 3.419 − 3.645 3.645 7.066 0.141 3.632
34 − 8.519 5.024 13.542 8.519 − 5.024 − 1.747 1.747 6.771 0.148 0.751
35 − 9.605 4.832 14.437 9.605 − 4.832 − 2.386 2.386 7.219 0.138 2.324
36 − 9.442 2.596 12.038 9.442 − 2.596 − 3.422 3.422 6.019 0.166 3.631
37 − 7.764 3.901 11.674 7.764 − 3.901 − 1.926 1.926 5.837 0.171 0.516
38 − 8.695 5.170 13.865 8.695 − 5.170 − 1.763 1.763 6.933 0.144 0.176
39 − 8.695 5.170 13.865 8.695 − 5.170 − 1.763 1.763 6.933 0.144 0.164
40 − 9.146 3.51 12.656 9.146 − 3.51 − 2.818 2.818 6.328 0.158 3.559
41 − 9.391 2.798 12.189 9.392 − 2.798 − 3.296 3.296 6.095 0.164 3.748
42 − 8.885 4.062 12.947 8.885 − 4.062 − 2.411 2.411 6.474 0.154 0.841
43 − 9.001 3.052 12.053 9.001 − 3.052 − 2.975 2.975 6.027 0.165 0.802
44 − 7.64 3.378 11.018 7.641 − 3.378 − 2.131 2.131 5.509 0.181 0.648
45 − 9.355 5.102 14.457 9.355 − 5.102 − 2.126 2.126 7.229 0.138 1.841
46 − 9.016 3.878 12.895 9.016 − 3.878 − 2.569 2.569 6.447 0.155 1.901
47 − 9.892 3.097 12.989 9.892 − 3.097 − 3.397 3.397 6.495 0.153 1.691
48 − 9.371 3.852 13.222 9.371 − 3.852 − 2.759 2.759 6.611 0.151 1.772
49 − 8.475 4.996 13.471 8.475 − 4.996 − 1.739 1.739 6.735 0.148 0.198
50 − 8.325 4.145 12.470 8.325 − 4.145 − 2.09 2.09 6.235 0.161 1.765
  1. E HOMO , energy of the HOMO orbital; E LUMO , energy of the LUMO orbital; GapE, ELUMO–EHOMO; I, ionization potential; A, electron affinity; μ, chemical potential; χ, electronegativity; ƞ, Chemical hardness σ, chemical softness; m, dipole moment