Geometry
Geometry Optimization
tensormol02
Energy: -3281.8895441203454 Ha
1 C 0.459538 1.069977 0.099890
2 C -0.534160 0.170941 0.204762
3 C 0.075207 -1.108246 0.044528
4 O 1.663520 0.486856 -0.121265
5 C 1.445466 -0.855488 -0.161032
6 C -0.360907 -2.396781 0.049692
7 C 0.578028 -3.378766 -0.158809
8 C 1.948217 -3.119230 -0.385835
9 C 2.444259 -1.805778 -0.380511
10 Br -2.350200 -2.780056 0.348356
11 O 0.340703 -4.716783 -0.191036
12 C 1.538234 -5.307040 -0.445099
13 C 2.544845 -4.419931 -0.579599
14 C 3.857362 -1.375334 -0.651033
15 C 5.000910 -2.008614 0.151359
16 H 3.872864 -0.297825 -0.487724
17 H 4.109447 -1.518648 -1.702747
18 N 6.230853 -1.333230 -0.286289
19 H 6.253001 -0.401422 0.120672
20 H 7.043214 -1.804593 0.089659
21 H 0.458048 2.141628 0.164978
22 H -1.570712 0.387679 0.373646
23 H 1.518738 -6.382528 -0.504815
24 H 3.579386 -4.638509 -0.802369
25 C 4.783176 -1.941695 1.661640
26 H 4.662636 -0.904028 1.986081
27 H 5.646624 -2.365339 2.177405
28 H 3.901995 -2.511378 1.955232
29 H 5.091045 -3.056673 -0.144230
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 -0.607382