Geometry
Geometry Optimization
tensormol02
Energy: -3281.8866643432734 Ha
1 C 0.609108 1.166756 -0.144076
2 C -0.373546 0.310794 0.193259
3 C 0.213680 -0.991006 0.167275
4 O 1.784544 0.539940 -0.397840
5 C 1.562259 -0.791905 -0.208938
6 C -0.232820 -2.257570 0.402254
7 C 0.674978 -3.279368 0.273302
8 C 2.016705 -3.066940 -0.095623
9 C 2.523040 -1.786170 -0.360345
10 Br -2.185624 -2.568930 0.906791
11 O 0.454548 -4.607498 0.463112
12 C 1.645245 -5.224339 0.217461
13 C 2.626692 -4.364652 -0.125771
14 C 3.926358 -1.538987 -0.831291
15 C 5.040884 -1.992478 0.144873
16 H 4.026864 -0.471347 -1.034910
17 H 4.069459 -2.057757 -1.781059
18 N 5.723634 -0.796272 0.662759
19 C 6.061544 -2.873690 -0.568240
20 H 4.575883 -2.592598 0.942656
21 H 5.606197 -3.783949 -0.972065
22 H 6.845928 -3.179515 0.128041
23 H 6.525044 -2.320185 -1.387113
24 H 5.068511 -0.239992 1.198971
25 H 6.456014 -1.080072 1.300496
26 H 0.615063 2.230419 -0.249523
27 H -1.388761 0.555039 0.431154
28 H 1.629260 -6.293621 0.331424
29 H 3.672968 -4.539033 -0.382954
of 2
BrC13H12NO2
Atomic Coordinates
indices
1 C 0.474806 1.168470 -0.017919
2 C -0.532270 0.235098 0.039393
3 C 0.103591 -1.037350 0.052867
4 O 1.682813 0.555934 -0.056100
5 C 1.470104 -0.796107 -0.003996
6 C -0.309912 -2.365361 0.076848
7 C 0.648614 -3.369031 0.087424
8 C 2.032247 -3.135560 0.058373
9 C 2.492915 -1.786972 -0.035620
10 Br -2.157864 -2.795084 0.082219
11 O 0.373446 -4.702543 0.109949
12 C 1.555068 -5.349970 0.129995
13 C 2.590324 -4.445352 0.128153
14 C 3.905690 -1.280545 -0.353046
15 C 5.230744 -1.821543 0.234002
16 H 3.892610 -0.225817 -0.039597
17 H 3.984161 -1.250556 -1.448069
18 N 6.266063 -0.780798 0.035037
19 C 5.803563 -3.043369 -0.476240
20 H 5.128130 -2.013676 1.307230
21 H 5.177904 -3.918053 -0.379475
22 H 6.774028 -3.323627 -0.047122
23 H 5.948556 -2.864962 -1.547153
24 H 6.044059 0.053771 0.574919
25 H 7.176342 -1.109400 0.352598
26 H 0.494119 2.247848 -0.046673
27 H -1.591904 0.443209 0.061248
28 H 1.500836 -6.429623 0.156607
29 H 3.614878 -4.753956 0.188230