Molecule: molecules/M021.xyz
N A X Y Z ESP (i) (ii) (iii) (iv)
-- -- --- --- --- --- ------ ------ ------ ------
1 8 -0.9296 -1.5966 -0.3636 -0.6254 -0.5250 -0.6761 -0.6702 -0.6902
2 14 -2.4063 -1.9354 -1.0372 0.6173 0.9044 0.8958 0.8370 0.8119
3 8 0.3679 -0.2044 -1.7342 -0.7373 -0.5409 -0.6761 -0.6826 -0.7001
4 14 0.4189 -3.3480 -0.6365 0.6696 0.6165 0.5972 0.5040 0.4951
5 1 -0.4636 0.5590 -2.9611 0.4013 0.2098 0.3775 0.3908 0.4271
6 8 1.5813 -1.2155 -2.2895 -0.7284 -0.5366 -0.6761 -0.6494 -0.6803
7 8 1.0203 1.3422 -0.0841 -0.7576 -0.5641 -0.6761 -0.7041 -0.7230
8 14 0.5587 2.9327 -0.2840 0.5384 0.6229 0.5972 0.5097 0.5272
9 8 2.6769 1.2189 0.0483 -0.5558 -0.5192 -0.6761 -0.6467 -0.6799
10 8 -0.2646 0.5069 1.7048 -0.7346 -0.5543 -0.6761 -0.6722 -0.6976
11 14 -1.1317 -0.7716 1.0732 0.4553 0.8750 0.8958 0.8118 0.7606
12 8 -1.2383 1.7935 2.0914 -0.3923 -0.5544 -0.5972 -0.5293 -0.5525
13 8 0.4446 -0.0244 3.1090 -0.6388 -0.5537 -0.6761 -0.7019 -0.7172
14 8 -2.9979 -2.5007 -0.5117 -0.5813 -0.5244 -0.6761 -0.6706 -0.6946
15 1 2.4049 -0.7848 -2.5510 0.4799 0.2383 0.3775 0.4045 0.4389
16 1 -1.0714 0.0015 -3.4625 0.4747 0.2450 0.3775 0.4359 0.4623
17 1 3.0906 1.7223 0.7625 0.4568 0.2306 0.3775 0.4007 0.4377
18 1 -0.1426 3.2117 0.3206 0.4601 0.2349 0.3775 0.4080 0.4405
19 1 0.5314 -0.9842 3.1715 0.3491 0.2267 0.3775 0.4056 0.4459
20 1 -1.8152 1.7026 2.8599 0.3954 0.2230 0.3775 0.3972 0.4360
21 1 0.0000 0.0000 0.0000 0.4535 0.2456 0.3775 0.4217 0.4521
------ ------ ------ ------ ------
Sigma: 34.72 24.76 20.47 19.27