| Title: | Hydroamination_R_initial_TS161_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490565 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS161_0 | |||
| C | -1.004594 | 3.762475 | 1.168589 |
| C | -1.407943 | 2.651451 | 2.081586 |
| C | -2.713529 | 2.945289 | 2.817453 |
| C | -3.818564 | 3.118513 | 1.773838 |
| H | -0.565639 | 2.525193 | 2.785791 |
| H | -2.952656 | 2.112640 | 3.498180 |
| H | -4.233640 | 2.143527 | 1.476729 |
| C | -0.773137 | 5.110962 | 1.696680 |
| C | -0.833138 | 6.233208 | 0.850318 |
| C | -0.418169 | 5.299101 | 3.045591 |
| C | -0.580885 | 7.506226 | 1.345345 |
| H | -1.138837 | 6.116448 | -0.190604 |
| C | -0.138659 | 6.571071 | 3.529148 |
| H | -0.292675 | 4.440729 | 3.705273 |
| C | -0.229705 | 7.677678 | 2.684390 |
| H | -0.661125 | 8.370388 | 0.681101 |
| H | 0.159905 | 6.697596 | 4.572934 |
| H | -0.021097 | 8.679238 | 3.071298 |
| C | -0.420576 | 3.417265 | -0.136089 |
| H | -0.309690 | 4.267041 | -0.822824 |
| H | -0.916947 | 2.568482 | -0.622605 |
| H | 5.299072 | 0.810851 | -5.597524 |
| C | 4.699075 | 0.236600 | -4.893907 |
| C | 3.598599 | -0.524836 | -5.643407 |
| H | 5.358390 | -0.443298 | -4.363017 |
| H | 4.263761 | 0.924440 | -4.174028 |
| C | 2.758676 | -1.337603 | -4.669373 |
| C | 2.772220 | 0.492310 | -6.435747 |
| C | 4.242885 | -1.504463 | -6.637034 |
| C | 1.748381 | 1.968414 | -3.102062 |
| C | 1.371857 | -1.256370 | -4.614494 |
| C | 3.376999 | -2.257133 | -3.824455 |
| H | 2.018471 | -0.002611 | -7.043455 |
| H | 3.428072 | 1.046822 | -7.104551 |
| H | 2.288577 | 1.204588 | -5.771879 |
| H | 4.841661 | -0.961698 | -7.365668 |
| H | 3.474442 | -2.062411 | -7.168083 |
| H | 4.886479 | -2.214378 | -6.123947 |
| C | 2.632733 | 2.772561 | -2.382651 |
| C | 0.615695 | 2.500479 | -3.678655 |
| H | 1.949220 | 0.918445 | -3.232600 |
| C | 0.626695 | -2.080009 | -3.789602 |
| H | 0.838256 | -0.551052 | -5.229900 |
| C | 2.643091 | -3.085550 | -3.001574 |
| H | 4.452974 | -2.348207 | -3.812452 |
| C | 3.872902 | 2.214284 | -1.823520 |
| C | 2.326918 | 4.125531 | -2.264081 |
| C | 0.317700 | 3.858058 | -3.589742 |
| H | -0.045458 | 1.830423 | -4.204278 |
| C | 1.250994 | -3.028152 | -2.986589 |
| H | -0.448016 | -1.991623 | -3.794979 |
| H | 3.158359 | -3.782703 | -2.356591 |
| C | 3.908094 | 0.888678 | -1.326042 |
| C | 5.053529 | 2.921955 | -1.833884 |
| C | 1.195470 | 4.655252 | -2.862238 |
| H | 2.970259 | 4.773576 | -1.687711 |
| C | -0.906545 | 4.388964 | -4.314350 |
| C | 0.490291 | -3.993687 | -2.181786 |
| O | 2.719841 | 0.155495 | -1.295783 |
| C | 5.071082 | 0.279463 | -0.905967 |
| H | 5.075451 | 3.920169 | -2.244830 |
| C | 6.250793 | 2.378801 | -1.328997 |
| H | 1.010798 | 5.712558 | -2.752338 |
| C | -2.165727 | 3.688329 | -3.782438 |
| C | -1.095883 | 5.898200 | -4.141472 |
| C | -0.736229 | 4.091337 | -5.812931 |
| C | -0.625023 | -3.598926 | -1.412226 |
| C | 0.851390 | -5.320162 | -2.143434 |
| P | 2.094827 | -0.093739 | 0.169051 |
| C | 6.266613 | 1.045393 | -0.840355 |
| C | 5.038459 | -1.167026 | -0.590221 |
| C | 7.448369 | 3.126952 | -1.305403 |
| H | -2.034803 | 2.612298 | -3.705421 |
| H | -3.005071 | 3.893435 | -4.445223 |
| H | -2.406911 | 4.075919 | -2.795918 |
| H | -1.964189 | 6.218577 | -4.713358 |
| H | -0.231509 | 6.450231 | -4.504452 |
| H | -1.281280 | 6.148697 | -3.099830 |
| H | -1.563847 | 4.517046 | -6.376530 |
| H | -0.712162 | 3.021755 | -5.998781 |
| H | 0.191032 | 4.525425 | -6.182576 |
| O | -1.024187 | -2.258798 | -1.431703 |
| C | -1.332473 | -4.468605 | -0.614512 |
| H | 1.689900 | -5.659585 | -2.734448 |
| C | 0.164733 | -6.256350 | -1.347230 |
| O | 3.337074 | -0.701616 | 1.003271 |
| N | 0.975036 | -1.151519 | -0.095063 |
| N | 1.740109 | 1.278387 | 0.902399 |
| C | 7.458645 | 0.539856 | -0.279470 |
| C | 5.849022 | -2.098959 | -1.299345 |
| C | 4.129064 | -1.635315 | 0.330558 |
| H | 7.433173 | 4.134715 | -1.693130 |
| C | 8.596528 | 2.596754 | -0.788030 |
| P | -0.563123 | -1.374772 | -0.158953 |
| C | -2.413419 | -3.946358 | 0.251646 |
| C | -0.937868 | -5.835945 | -0.556088 |
| C | 0.574658 | -7.606131 | -1.293308 |
| S | 2.182918 | 1.706534 | 2.363914 |
| H | 0.596653 | 3.050325 | 0.136899 |
| C | 8.595874 | 1.298973 | -0.253861 |
| H | 7.458111 | -0.457073 | 0.134879 |
| C | 6.756195 | -1.717677 | -2.310690 |
| C | 5.702009 | -3.482444 | -1.010700 |
| C | 3.946446 | -3.007937 | 0.605451 |
| H | 9.505605 | 3.177808 | -0.768626 |
| O | -0.856122 | -2.347816 | 1.091100 |
| N | -1.562980 | -0.117718 | -0.170435 |
| C | -2.118243 | -2.938524 | 1.145458 |
| C | -3.724913 | -4.493110 | 0.231165 |
| C | -1.556888 | -6.782322 | 0.287861 |
| H | 1.407901 | -7.914984 | -1.907935 |
| C | -0.057200 | -8.501313 | -0.477622 |
| O | 1.558895 | 2.991586 | 2.680816 |
| O | 2.046703 | 0.658283 | 3.361841 |
| H | 9.500154 | 0.904635 | 0.183803 |
| H | 6.860475 | -0.673152 | -2.559027 |
| C | 7.498380 | -2.651616 | -2.980458 |
| C | 6.492810 | -4.418342 | -1.711840 |
| C | 4.750175 | -3.902266 | -0.061808 |
| C | 2.920220 | -3.466827 | 1.551850 |
| S | -2.468417 | 0.314156 | -1.383790 |
| C | -3.021938 | -2.523050 | 2.155588 |
| C | -4.648455 | -4.084172 | 1.228664 |
| C | -4.149577 | -5.405231 | -0.758130 |
| C | -1.126601 | -8.080441 | 0.325917 |
| H | -2.378543 | -6.473371 | 0.914674 |
| H | 0.265204 | -9.531139 | -0.439298 |
| H | 8.184590 | -2.340920 | -3.754477 |
| C | 7.374355 | -4.014397 | -2.674004 |
| H | 6.379231 | -5.466525 | -1.475282 |
| H | 4.649414 | -4.959549 | 0.137396 |
| C | 2.720705 | -2.852076 | 2.783219 |
| C | 2.139981 | -4.578750 | 1.241276 |
| O | -1.815950 | 0.323218 | -2.679545 |
| O | -3.167439 | 1.563095 | -1.025307 |
| C | -4.258022 | -3.130635 | 2.187931 |
| C | -2.627226 | -1.542005 | 3.178324 |
| C | -5.938667 | -4.658517 | 1.239634 |
| C | -5.413598 | -5.926645 | -0.730545 |
| H | -3.461053 | -5.682044 | -1.542220 |
| H | -1.610132 | -8.789453 | 0.981661 |
| H | 7.972594 | -4.737416 | -3.208216 |
| C | 1.804174 | -3.362582 | 3.684976 |
| H | 3.294017 | -1.981741 | 3.059126 |
| C | 1.229463 | -5.080618 | 2.147648 |
| H | 2.242131 | -5.053497 | 0.275950 |
| H | -4.956984 | -2.884313 | 2.972880 |
| C | -3.574890 | -0.714682 | 3.776533 |
| C | -1.310397 | -1.442992 | 3.629960 |
| H | -6.631394 | -4.354606 | 2.010365 |
| C | -6.310161 | -5.564902 | 0.286923 |
| H | -5.730856 | -6.617628 | -1.496392 |
| C | 1.054036 | -4.497893 | 3.401233 |
| H | 1.698290 | -2.855060 | 4.629501 |
| H | 0.659177 | -5.954126 | 1.868034 |
| C | -3.227888 | 0.145177 | 4.804580 |
| H | -4.599287 | -0.732002 | 3.435107 |
| C | -0.964234 | -0.553098 | 4.625031 |
| H | -0.539760 | -2.072487 | 3.219338 |
| H | -7.300091 | -5.994055 | 0.298749 |
| C | 0.124061 | -5.149658 | 4.413622 |
| C | -1.914910 | 0.245277 | 5.255033 |
| H | -4.010837 | 0.734098 | 5.257352 |
| H | 0.075729 | -0.491196 | 4.903474 |
| C | 6.288667 | 1.747974 | 2.714839 |
| C | 0.712366 | -6.522703 | 4.774724 |
| C | -0.019538 | -4.331974 | 5.700518 |
| C | -1.273734 | -5.336986 | 3.811401 |
| C | -1.483091 | 1.152328 | 6.394586 |
| C | 6.623590 | 2.927947 | 2.060937 |
| C | 4.954613 | 1.346519 | 2.799856 |
| H | 0.084228 | -7.019411 | 5.511499 |
| H | 1.710096 | -6.406821 | 5.192862 |
| H | 0.782534 | -7.160171 | 3.897130 |
| H | -0.705025 | -4.840419 | 6.376298 |
| H | -0.422608 | -3.343915 | 5.492037 |
| H | 0.935786 | -4.230322 | 6.209644 |
| H | -1.242644 | -5.969918 | 2.929778 |
| H | -1.696571 | -4.376520 | 3.530035 |
| H | -1.934246 | -5.802935 | 4.540485 |
| C | -0.809223 | 0.291803 | 7.474003 |
| C | -0.482949 | 2.191812 | 5.867944 |
| C | -2.657995 | 1.893262 | 7.040312 |
| C | 5.630096 | 3.682474 | 1.443373 |
| C | 3.943559 | 2.109520 | 2.212929 |
| H | -0.563466 | 0.902083 | 8.340547 |
| H | 0.107884 | -0.153564 | 7.101445 |
| H | -1.476001 | -0.506895 | 7.793054 |
| H | -0.035037 | 2.730333 | 6.700843 |
| H | -0.997761 | 2.910090 | 5.234206 |
| H | 0.312373 | 1.730893 | 5.287491 |
| H | -3.378315 | 1.192910 | 7.456971 |
| H | -3.161936 | 2.538521 | 6.323995 |
| H | -2.289489 | 2.518361 | 7.851009 |
| C | 4.304398 | 3.268276 | 1.519041 |
| C | -4.765151 | -0.898825 | -0.419404 |
| C | -3.819013 | -0.890194 | -1.448263 |
| C | -5.870149 | -1.741508 | -0.456009 |
| C | -3.981694 | -1.790531 | -2.503535 |
| C | -6.037035 | -2.609564 | -1.531974 |
| C | -5.080805 | -2.650824 | -2.540013 |
| H | -4.634971 | 3.746184 | 2.163251 |
| H | -2.623728 | 3.864285 | 3.419367 |
| H | -1.481365 | 1.710922 | 1.508914 |
| N | -3.230215 | 3.741117 | 0.581597 |
| H | -3.076623 | 3.028562 | -0.156984 |
| S | -3.963179 | 5.096341 | -0.069202 |
| O | -3.153523 | 5.461054 | -1.217516 |
| O | -4.218756 | 6.024651 | 1.014962 |
| C | -5.533692 | 4.490594 | -0.670742 |
| C | -5.547987 | 3.545046 | -1.698630 |
| C | -6.704794 | 4.971804 | -0.090473 |
| C | -6.772120 | 3.060610 | -2.145530 |
| H | -4.618637 | 3.164591 | -2.129671 |
| C | -7.931577 | 4.494332 | -0.545748 |
| H | -6.650027 | 5.715352 | 0.707908 |
| C | -7.939173 | 3.545680 | -1.561723 |
| H | -6.831700 | 2.314618 | -2.938573 |
| H | -8.874132 | 4.844542 | -0.123863 |
| N | -9.239838 | 3.026662 | -2.037722 |
| O | -10.239109 | 3.480379 | -1.528222 |
| O | -9.217186 | 2.182134 | -2.903807 |
| F | -3.131789 | -1.869813 | -3.501704 |
| F | -5.230014 | -3.489708 | -3.549644 |
| F | -7.097962 | -3.386522 | -1.595507 |
| F | -4.649228 | -0.099635 | 0.628296 |
| F | -6.768806 | -1.705848 | 0.512541 |
| F | 7.877961 | 3.332092 | 2.027546 |
| F | 5.945291 | 4.801146 | 0.812120 |
| F | 3.401462 | 4.014068 | 0.910331 |
| F | 4.709900 | 0.233808 | 3.455766 |
| F | 7.237050 | 1.021939 | 3.283223 |
| Charge: |