Molecule: molecules/M019.xyz
N A X Y Z ESP (i) (ii) (iii) (iv)
-- -- --- --- --- --- ------ ------ ------ ------
1 8 -0.9812 -1.6229 -1.2116 -0.7279 -0.5650 -0.6761 -0.7191 -0.7210
2 14 -1.3301 -2.2097 0.2739 1.1340 1.2980 1.1940 1.2030 1.0940
3 8 0.4073 -0.7389 -1.1701 -0.7300 -0.5466 -0.6761 -0.7268 -0.7276
4 8 -0.9066 -2.8801 -2.2642 -0.5782 -0.5611 -0.5972 -0.5455 -0.5544
5 8 0.6952 0.8411 -0.7469 -0.6771 -0.5114 -0.6761 -0.6552 -0.6714
6 14 2.2616 1.2499 -1.0933 0.8292 0.9351 0.8958 0.8338 0.8410
7 8 0.6583 0.9829 1.5821 -0.7376 -0.5659 -0.6761 -0.7087 -0.7181
8 14 -0.3501 1.8053 -1.5821 0.7175 0.9809 0.8958 0.8522 0.7606
9 8 -0.1722 -0.3863 2.0855 -0.6997 -0.5490 -0.6761 -0.7029 -0.7154
10 8 -0.1596 2.2241 2.3141 -0.7206 -0.6004 -0.6761 -0.7497 -0.7512
11 8 2.2170 1.0416 2.1465 -0.6897 -0.5362 -0.6761 -0.6706 -0.6907
12 8 0.3628 3.0171 2.4813 -0.6218 -0.5268 -0.6761 -0.6676 -0.6895
13 1 -0.4937 -0.3483 2.9967 0.4400 0.2147 0.3775 0.3948 0.4333
14 1 2.8907 0.8626 1.4780 0.4950 0.2400 0.3775 0.4379 0.4609
15 1 2.4989 1.3029 -2.0281 0.3941 0.1985 0.3775 0.3906 0.4300
16 1 -1.1575 1.3328 -1.8490 0.4750 0.2317 0.3775 0.4141 0.4421
17 1 -0.9650 -1.6749 1.0071 0.4407 0.2378 0.3775 0.4365 0.4698
18 1 -0.5992 -3.7081 -1.8786 0.3993 0.2284 0.3775 0.4333 0.4729
19 1 -2.9804 -0.8567 -1.9509 0.4204 0.1955 0.3775 0.3617 0.4102
20 1 0.0000 0.0000 0.0000 0.4375 0.2021 0.3775 0.3881 0.4244
------ ------ ------ ------ ------
Sigma: 28.71 10.56 7.35 4.97