Geometry
Geometry Optimization
tensormol02
Energy: -3281.890202517967 Ha
1 C 0.472742 1.047633 0.183575
2 C -0.519918 0.147868 0.267964
3 C 0.085289 -1.127760 0.065011
4 O 1.675366 0.471706 -0.063887
5 C 1.453349 -0.869546 -0.135200
6 C -0.353234 -2.414828 0.029605
7 C 0.584155 -3.391366 -0.205902
8 C 1.955132 -3.126594 -0.417213
9 C 2.447703 -1.813204 -0.387178
10 Br -2.341298 -2.794116 0.295888
11 O 0.353558 -4.726350 -0.271620
12 C 1.554082 -5.307869 -0.529168
13 C 2.557579 -4.417992 -0.628628
14 C 3.859472 -1.396344 -0.659296
15 C 4.964405 -2.027719 0.197904
16 H 3.885078 -0.312452 -0.529177
17 H 4.124441 -1.585275 -1.701966
18 N 6.239193 -1.509948 -0.326259
19 H 6.288142 -0.514126 -0.133153
20 H 7.020517 -1.917204 0.170682
21 H 0.467009 2.117976 0.268609
22 H -1.555832 0.359991 0.441126
23 H 1.526757 -6.381082 -0.620322
24 H 3.597475 -4.633627 -0.828324
25 C 4.766856 -1.780907 1.698685
26 H 4.695048 -0.707216 1.896213
27 H 5.612128 -2.186924 2.262039
28 H 3.861557 -2.268853 2.064683
29 H 4.954584 -3.104703 0.020817
of 2
BrC13H12NO2
Atomic Coordinates
indices
1 C 0.540281 1.200377 -0.080071
2 C -0.470678 0.295705 0.135584
3 C 0.123410 -0.995690 0.064546
4 O 1.717118 0.556647 -0.277986
5 C 1.473206 -0.786288 -0.197783
6 C -0.316269 -2.315471 0.169340
7 C 0.597441 -3.346438 -0.007193
8 C 1.949293 -3.139857 -0.295894
9 C 2.435351 -1.806839 -0.385264
10 Br -2.142743 -2.694891 0.510114
11 O 0.316864 -4.678878 0.056051
12 C 1.466438 -5.341223 -0.204133
13 C 2.485810 -4.451554 -0.444574
14 C 3.851958 -1.413190 -0.794888
15 C 5.114641 -1.918438 -0.022025
16 H 3.887002 -0.314646 -0.780801
17 H 3.948831 -1.657920 -1.861677
18 N 6.051848 -0.781327 0.137844
19 H 5.636054 -0.080061 0.751936
20 H 6.902649 -1.093735 0.606090
21 H 0.582274 2.279493 -0.128299
22 H -1.510639 0.533923 0.309265
23 H 1.401063 -6.420318 -0.186189
24 H 3.495953 -4.740022 -0.678455
25 C 4.842198 -2.472348 1.381113
26 H 4.287552 -1.755887 1.996884
27 H 5.779432 -2.698870 1.905956
28 H 4.280262 -3.408369 1.353396
29 H 5.504737 -2.724715 -0.607380