Molecule: molecules/M014.xyz
N A X Y Z ESP (i) (ii) (iii) (iv)
-- -- --- --- --- --- ------ ------ ------ ------
1 8 1.2836 -0.5387 1.4548 -0.6644 -0.5629 -0.5972 -0.5657 -0.5598
2 14 0.4535 -1.8770 0.9075 1.2000 1.3070 1.1940 1.2110 1.1050
3 8 1.9025 -0.8820 2.9292 -0.6718 -0.5628 -0.6761 -0.7304 -0.7311
4 8 2.4713 -0.1579 0.4067 -0.6961 -0.5104 -0.6761 -0.6440 -0.6625
5 8 2.5078 -0.2316 3.3018 -0.7014 -0.5335 -0.6761 -0.6904 -0.6986
6 1 -1.2987 0.8464 0.8427 0.4340 0.1916 0.3775 0.3527 0.4030
7 14 -0.4099 -1.9956 1.3333 1.2110 1.2510 1.1940 1.1930 1.1270
8 1 2.1856 0.3047 -0.4039 0.4128 0.2027 0.3775 0.3988 0.4355
9 1 -2.1558 -0.4617 1.3727 0.3818 0.2141 0.3775 0.3975 0.4411
10 8 -1.1535 0.8536 -0.7953 -0.7004 -0.5551 -0.6761 -0.7052 -0.7101
11 8 -2.0725 2.2151 1.3021 -0.6659 -0.5657 -0.5972 -0.5687 -0.5639
12 8 -3.0960 -0.4745 1.1609 -0.7136 -0.5200 -0.6761 -0.6627 -0.6799
13 1 -1.8764 3.0046 0.7854 0.4206 0.1972 0.3775 0.3775 0.4137
14 1 -0.3197 0.1171 -2.0054 0.4441 0.1895 0.3775 0.3582 0.4052
15 14 -0.9709 0.4324 -3.4771 1.1200 1.2760 1.1940 1.1930 1.0890
16 8 -0.2717 -1.5040 -1.8103 -0.6908 -0.5170 -0.6761 -0.6611 -0.6762
17 8 1.1865 0.8289 -1.9505 -0.7507 -0.5489 -0.6761 -0.7251 -0.7267
18 8 0.0221 -1.8295 -0.9359 -0.6374 -0.5695 -0.6761 -0.7185 -0.7194
19 1 1.7090 0.7142 -2.7539 0.4185 0.2175 0.3775 0.4309 0.4684
20 1 -1.5331 -0.2677 -3.8276 0.4083 0.2028 0.3775 0.3905 0.4246
21 1 0.0000 0.0000 0.0000 0.4412 0.1968 0.3775 0.3691 0.4150
------ ------ ------ ------ ------
Sigma: 25.17 6.44 7.86 7.73