Molecule: molecules/M018.xyz
N A X Y Z ESP (i) (ii) (iii) (iv)
-- -- --- --- --- --- ------ ------ ------ ------
1 8 -0.7975 -0.3853 1.9828 -0.7128 -0.5179 -0.6761 -0.6628 -0.6810
2 14 -2.3892 0.0708 1.9524 1.2210 1.2310 1.1940 1.1910 1.1250
3 8 -0.5214 -1.6248 0.9541 -0.7494 -0.5663 -0.6761 -0.7240 -0.7269
4 8 -0.0003 0.9584 1.5038 -0.6802 -0.5650 -0.5972 -0.5723 -0.5677
5 8 0.3078 -2.1331 -0.3680 -0.6641 -0.5724 -0.5972 -0.5735 -0.5665
6 14 -0.2809 2.1357 0.3811 1.2660 1.2560 1.1940 1.2030 1.1360
7 14 -0.6846 -2.5936 -1.5883 1.2660 1.2570 1.1940 1.2040 1.1370
8 8 1.2140 -3.3914 0.1606 -0.7363 -0.5403 -0.6761 -0.7069 -0.7124
9 8 1.2561 -0.8890 -0.8953 -0.6831 -0.5208 -0.6761 -0.6607 -0.6751
10 8 0.3151 1.6273 -1.0611 -0.6651 -0.5726 -0.5972 -0.5737 -0.5667
11 8 0.5588 3.5002 0.7235 -0.6760 -0.5641 -0.5972 -0.5716 -0.5670
12 8 -1.8918 2.4329 0.3216 -0.6828 -0.5199 -0.6761 -0.6596 -0.6742
13 8 1.0226 0.3988 -1.8738 -0.7375 -0.5416 -0.6761 -0.7078 -0.7131
14 14 2.4192 0.9252 -2.5488 1.2200 1.2300 1.1940 1.1910 1.1250
15 8 0.0293 -0.1868 -3.0625 -0.7127 -0.5178 -0.6761 -0.6630 -0.6812
16 8 1.5835 -3.9536 -0.5289 -0.7525 -0.5674 -0.6761 -0.7246 -0.7273
17 1 -0.7190 -1.9554 -2.3203 0.4111 0.1928 0.3775 0.3554 0.3989
18 1 -3.0420 -0.5884 2.2133 0.4312 0.2156 0.3775 0.4042 0.4422
19 1 0.3111 -1.4885 3.5759 0.4538 0.2000 0.3775 0.3868 0.4200
20 1 -2.4256 1.7731 0.7945 0.4447 0.1878 0.3775 0.3596 0.4072
21 1 0.1755 4.0610 1.4066 0.4294 0.2150 0.3775 0.4040 0.4419
22 1 2.8686 1.6370 -2.0792 0.4109 0.1926 0.3775 0.3546 0.3983
23 1 -0.2285 0.4232 -3.7625 0.4445 0.1880 0.3775 0.3597 0.4072
24 1 0.0000 0.0000 0.0000 0.4546 0.2000 0.3775 0.3871 0.4202
------ ------ ------ ------ ------
Sigma: 23.66 7.84 8.07 8.79