Molecule: molecules/M005.xyz
N A X Y Z ESP (i) (ii) (iii) (iv)
-- -- --- --- --- --- ------ ------ ------ ------
1 8 -0.8612 -1.5159 0.1255 -0.7390 -0.5329 -0.6761 -0.6763 -0.6851
2 14 -0.2971 -3.0570 0.0850 1.2800 1.2510 1.1940 1.2030 1.1370
3 8 -0.1978 -0.6682 1.3762 -0.7701 -0.5351 -0.6761 -0.6844 -0.6990
4 8 -0.4913 -0.6712 -1.2386 -0.6791 -0.5634 -0.5972 -0.5711 -0.5665
5 8 0.5743 0.7815 1.4309 -0.6824 -0.5665 -0.5972 -0.5698 -0.5639
6 14 -0.6146 1.7877 -2.4271 1.2730 1.2400 1.1940 1.1940 1.1310
7 8 2.0356 0.4808 2.1221 -0.7704 -0.5351 -0.6761 -0.6844 -0.6990
8 8 -0.2897 1.9112 2.2563 -0.7310 -0.5353 -0.6761 -0.6740 -0.6867
9 8 0.7230 1.3656 -0.0980 -0.7320 -0.5356 -0.6761 -0.6741 -0.6867
10 8 0.3020 0.7347 -1.5634 -0.6771 -0.5630 -0.5972 -0.5706 -0.5661
11 14 1.6302 0.4336 -2.4697 1.2790 1.2520 1.1940 1.2030 1.1370
12 8 -0.5394 1.6715 3.1557 -0.7400 -0.5331 -0.6761 -0.6766 -0.6853
13 1 2.6508 1.2225 2.1389 0.4262 0.1897 0.3775 0.3573 0.3993
14 1 -2.8331 -2.5216 0.3594 0.4258 0.1897 0.3775 0.3573 0.3993
15 1 0.6584 -3.1785 0.0931 0.4578 0.2058 0.3775 0.3732 0.4129
16 1 -1.3989 2.1464 -1.9983 0.4601 0.1828 0.3775 0.3602 0.4049
17 1 1.6692 0.8959 -3.3131 0.4605 0.1829 0.3775 0.3602 0.4050
18 1 0.0000 0.0000 0.0000 0.4584 0.2059 0.3775 0.3734 0.4130
------ ------ ------ ------ ------
Sigma: 25.56 9.82 10.82 11.02