| Title: | Hydroamination_S_initial_TS243_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490645 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS243_0 | |||
| C | 0.219642 | 4.515438 | -1.099686 |
| C | -0.944295 | 5.284637 | -1.653935 |
| C | -1.574500 | 6.166055 | -0.586378 |
| C | -0.431462 | 6.970799 | 0.021703 |
| H | -1.630546 | 4.501954 | -2.026628 |
| H | -2.328057 | 6.842767 | -1.018960 |
| H | -0.092544 | 7.744067 | -0.686348 |
| C | 1.383761 | 4.271266 | -1.971707 |
| C | 2.086522 | 3.057307 | -1.881321 |
| C | 1.793321 | 5.223724 | -2.923939 |
| C | 3.182400 | 2.819596 | -2.704819 |
| H | 1.794211 | 2.281773 | -1.172028 |
| C | 2.892711 | 4.985367 | -3.738754 |
| H | 1.285705 | 6.185766 | -3.003157 |
| C | 3.592356 | 3.780744 | -3.625914 |
| H | 3.715672 | 1.873266 | -2.612097 |
| H | 3.208368 | 5.744564 | -4.459009 |
| H | 4.464936 | 3.594815 | -4.259102 |
| C | -0.093317 | 3.505873 | -0.052070 |
| H | 0.791716 | 3.209931 | 0.532129 |
| H | -0.913246 | 3.818573 | 0.611861 |
| H | -5.697048 | -0.050482 | 5.173874 |
| C | -4.939854 | -0.513535 | 4.543546 |
| C | -3.779245 | -1.023489 | 5.407090 |
| H | -5.407765 | -1.323549 | 3.992459 |
| H | -4.587452 | 0.227100 | 3.830656 |
| C | -2.717147 | -1.678807 | 4.536387 |
| C | -3.237460 | 0.156533 | 6.219269 |
| C | -4.302277 | -2.085810 | 6.386696 |
| C | -2.219056 | 1.669164 | 2.930117 |
| C | -1.371543 | -1.333268 | 4.592693 |
| C | -3.073181 | -2.717523 | 3.678596 |
| H | -2.456857 | -0.164609 | 6.904694 |
| H | -4.043390 | 0.587857 | 6.810494 |
| H | -2.845875 | 0.932479 | 5.565925 |
| H | -5.055923 | -1.654932 | 7.042881 |
| H | -3.487766 | -2.467034 | 6.999057 |
| H | -4.747921 | -2.921629 | 5.853638 |
| C | -3.182124 | 2.300743 | 2.143550 |
| C | -1.252398 | 2.395360 | 3.590351 |
| H | -2.225152 | 0.599558 | 3.047883 |
| C | -0.412995 | -2.015421 | 3.864246 |
| H | -1.038667 | -0.525594 | 5.223649 |
| C | -2.124736 | -3.408666 | 2.954324 |
| H | -4.107282 | -3.012965 | 3.579627 |
| C | -4.240298 | 1.524336 | 1.480472 |
| C | -3.139654 | 3.690182 | 2.063047 |
| C | -1.209411 | 3.784916 | 3.522965 |
| H | -0.518164 | 1.851863 | 4.160907 |
| C | -0.772871 | -3.086218 | 3.053945 |
| H | 0.620716 | -1.719016 | 3.949189 |
| H | -2.438773 | -4.206472 | 2.296791 |
| C | -3.991553 | 0.206984 | 1.018753 |
| C | -5.522457 | 2.011470 | 1.364197 |
| C | -2.175892 | 4.415870 | 2.746657 |
| H | -3.861905 | 4.215014 | 1.454218 |
| C | -0.151995 | 4.521913 | 4.325965 |
| C | 0.223360 | -3.912911 | 2.359453 |
| O | -2.701064 | -0.309772 | 1.120391 |
| C | -4.992165 | -0.604159 | 0.526346 |
| H | -5.762174 | 2.991245 | 1.749704 |
| C | -6.552871 | 1.262213 | 0.764497 |
| H | -2.200248 | 5.493330 | 2.671641 |
| C | -0.153179 | 6.035094 | 4.083961 |
| C | -0.435541 | 4.282010 | 5.817258 |
| C | 1.234078 | 3.964527 | 3.974762 |
| C | 1.303843 | -3.338734 | 1.656253 |
| C | 0.119792 | -5.284069 | 2.360036 |
| P | -1.896442 | -0.515721 | -0.265772 |
| C | -6.289554 | -0.061303 | 0.323490 |
| C | -4.686656 | -2.032039 | 0.283846 |
| C | -7.852432 | 1.789612 | 0.601944 |
| H | 0.055112 | 6.282231 | 3.044220 |
| H | 0.619152 | 6.501681 | 4.692162 |
| H | -1.106103 | 6.476018 | 4.368062 |
| H | 0.296461 | 4.804172 | 6.429550 |
| H | -0.387659 | 3.223522 | 6.054052 |
| H | -1.427182 | 4.646710 | 6.077972 |
| H | 1.450285 | 4.083217 | 2.913928 |
| H | 1.309686 | 2.902275 | 4.184341 |
| H | 1.997237 | 4.480693 | 4.554064 |
| O | 1.444111 | -1.948007 | 1.636940 |
| C | 2.215055 | -4.084964 | 0.946253 |
| H | -0.685846 | -5.755770 | 2.904362 |
| C | 1.030020 | -6.099760 | 1.661795 |
| O | -2.957279 | -1.324584 | -1.180614 |
| N | -0.667662 | -1.386344 | 0.151287 |
| N | -1.672529 | 0.871273 | -1.020278 |
| C | -7.315545 | -0.779323 | -0.326324 |
| C | -5.381540 | -3.065046 | 0.975118 |
| C | -3.632239 | -2.363137 | -0.535408 |
| H | -8.049910 | 2.791535 | 0.953522 |
| C | -8.834711 | 1.057385 | -0.003436 |
| P | 0.883487 | -1.231282 | 0.298964 |
| C | 3.227863 | -3.404411 | 0.108943 |
| C | 2.089754 | -5.504075 | 0.926777 |
| C | 0.886070 | -7.503911 | 1.647025 |
| S | -2.008902 | 1.204487 | -2.528957 |
| H | -0.460729 | 2.596243 | -0.569566 |
| C | -8.557607 | -0.230141 | -0.487964 |
| H | -7.101785 | -1.768916 | -0.700934 |
| C | -6.427326 | -2.813447 | 1.888250 |
| C | -4.966613 | -4.409393 | 0.776202 |
| C | -3.189683 | -3.690368 | -0.722713 |
| H | -9.823359 | 1.470757 | -0.130315 |
| O | 1.453677 | -2.165186 | -0.885836 |
| N | 1.539796 | 0.225301 | 0.294360 |
| C | 2.800746 | -2.523010 | -0.863109 |
| C | 4.612597 | -3.699674 | 0.223591 |
| C | 2.935460 | -6.344189 | 0.171824 |
| H | 0.082270 | -7.944138 | 2.219552 |
| C | 1.733875 | -8.290399 | 0.920013 |
| O | -1.501239 | 2.538771 | -2.840442 |
| O | -1.695559 | 0.147548 | -3.473269 |
| H | -9.332650 | -0.784653 | -0.994449 |
| H | -6.737172 | -1.795963 | 2.068573 |
| C | -7.047342 | -3.838501 | 2.549088 |
| C | -5.636627 | -5.443640 | 1.464718 |
| C | -3.877375 | -4.687560 | -0.071645 |
| C | -2.024940 | -3.992797 | -1.564891 |
| S | 2.271808 | 0.920913 | 1.511563 |
| C | 3.660183 | -2.051520 | -1.891434 |
| C | 5.494508 | -3.213680 | -0.775765 |
| C | 5.143256 | -4.432434 | 1.305779 |
| C | 2.761033 | -7.701182 | 0.169039 |
| H | 3.727781 | -5.906919 | -0.414681 |
| H | 1.614855 | -9.363680 | 0.911057 |
| H | -7.843074 | -3.626270 | 3.247928 |
| C | -6.656405 | -5.167338 | 2.330718 |
| H | -5.318476 | -6.462549 | 1.297173 |
| H | -3.574122 | -5.716219 | -0.204145 |
| C | -1.842233 | -3.399885 | -2.809613 |
| C | -1.086866 | -4.932101 | -1.141850 |
| O | 1.589730 | 0.789731 | 2.787920 |
| O | 2.649640 | 2.283941 | 1.119635 |
| C | 4.981369 | -2.441911 | -1.834747 |
| C | 3.154343 | -1.237558 | -3.008141 |
| C | 6.867023 | -3.533289 | -0.687832 |
| C | 6.482012 | -4.703585 | 1.373689 |
| H | 4.475670 | -4.766966 | 2.085642 |
| H | 3.416478 | -8.327400 | -0.418252 |
| H | -7.160696 | -5.964427 | 2.856470 |
| C | -0.782739 | -3.771417 | -3.617415 |
| H | -2.537215 | -2.657293 | -3.168286 |
| C | -0.033635 | -5.295910 | -1.954919 |
| H | -1.177309 | -5.377858 | -0.161587 |
| H | 5.660465 | -2.158203 | -2.623977 |
| C | 3.999169 | -0.372085 | -3.701757 |
| C | 1.830130 | -1.317767 | -3.443055 |
| H | 7.531579 | -3.169695 | -1.457432 |
| C | 7.348825 | -4.265291 | 0.360658 |
| H | 6.880929 | -5.253762 | 2.212158 |
| C | 0.132428 | -4.740363 | -3.222038 |
| H | -0.693111 | -3.289463 | -4.576786 |
| H | 0.659625 | -6.039266 | -1.589996 |
| C | 3.537318 | 0.387065 | -4.763238 |
| H | 5.031777 | -0.267279 | -3.400789 |
| C | 1.365272 | -0.521485 | -4.468363 |
| H | 1.141063 | -2.007685 | -2.988336 |
| H | 8.400947 | -4.495713 | 0.426739 |
| C | 1.237022 | -5.251574 | -4.134274 |
| C | 2.203524 | 0.353947 | -5.152517 |
| H | 4.241238 | 1.026641 | -5.271902 |
| H | 0.316965 | -0.583657 | -4.711686 |
| C | -6.062852 | 0.752234 | -3.180276 |
| C | 0.902971 | -6.706006 | -4.501624 |
| C | 1.360952 | -4.439392 | -5.426698 |
| C | 2.590020 | -5.206002 | -3.414484 |
| C | 1.625674 | 1.221959 | -6.255205 |
| C | -6.588210 | 1.879343 | -2.560361 |
| C | -4.685399 | 0.520150 | -3.169673 |
| H | 1.664982 | -7.111504 | -5.164216 |
| H | -0.058400 | -6.755706 | -5.008719 |
| H | 0.852145 | -7.329665 | -3.612649 |
| H | 2.183359 | -4.831842 | -6.022292 |
| H | 1.568190 | -3.393976 | -5.210523 |
| H | 0.455101 | -4.509412 | -6.023965 |
| H | 2.592724 | -5.840793 | -2.533540 |
| H | 2.818790 | -4.189580 | -3.107176 |
| H | 3.378657 | -5.549729 | -4.081409 |
| C | 0.599234 | 2.176065 | -5.627339 |
| C | 2.690741 | 2.054137 | -6.975171 |
| C | 0.932606 | 0.328258 | -7.293645 |
| C | -5.739993 | 2.754469 | -1.887062 |
| C | -3.818227 | 1.406703 | -2.529201 |
| H | 0.122127 | 2.773480 | -6.401968 |
| H | 1.085518 | 2.847697 | -4.923016 |
| H | -0.170041 | 1.635215 | -5.083252 |
| H | 2.222473 | 2.635256 | -7.767143 |
| H | 3.446219 | 1.415367 | -7.427786 |
| H | 3.169811 | 2.749086 | -6.290092 |
| H | 0.088271 | -0.194230 | -6.855397 |
| H | 1.630722 | -0.408655 | -7.686727 |
| H | 0.565544 | 0.931719 | -8.121411 |
| C | -4.372445 | 2.507181 | -1.871785 |
| C | 4.757863 | 0.143991 | 0.573718 |
| C | 3.857905 | 0.051363 | 1.637537 |
| C | 6.012018 | -0.451304 | 0.622188 |
| C | 4.237367 | -0.688980 | 2.757733 |
| C | 6.392206 | -1.146959 | 1.765585 |
| C | 5.495940 | -1.287975 | 2.818182 |
| H | -0.700609 | 7.467252 | 0.967282 |
| H | -2.085418 | 5.562283 | 0.179564 |
| H | -0.647290 | 5.892158 | -2.520807 |
| N | 0.705712 | 6.043593 | 0.221497 |
| H | 0.603869 | 5.522796 | 1.099907 |
| S | 2.210873 | 6.937508 | 0.340065 |
| O | 2.047038 | 7.813027 | 1.484565 |
| O | 2.449371 | 7.469120 | -0.984412 |
| C | 3.391565 | 5.685048 | 0.744917 |
| C | 3.602694 | 5.396913 | 2.094473 |
| C | 4.109275 | 5.065271 | -0.274617 |
| C | 4.517360 | 4.407075 | 2.429807 |
| H | 3.065473 | 5.949061 | 2.867759 |
| C | 5.042971 | 4.093516 | 0.065623 |
| H | 3.947800 | 5.343677 | -1.317593 |
| C | 5.213354 | 3.777029 | 1.406350 |
| H | 4.691168 | 4.116281 | 3.465861 |
| H | 5.617433 | 3.567677 | -0.696437 |
| N | 6.170951 | 2.714093 | 1.757773 |
| O | 6.947645 | 2.360260 | 0.897994 |
| O | 6.113734 | 2.255423 | 2.876313 |
| F | 3.447085 | -0.855567 | 3.795960 |
| F | 5.851219 | -1.973050 | 3.891909 |
| F | 7.597514 | -1.671926 | 1.850320 |
| F | 4.454074 | 0.832136 | -0.518237 |
| F | 6.852870 | -0.320881 | -0.386788 |
| F | -7.882920 | 2.122821 | -2.614503 |
| F | -6.234375 | 3.823033 | -1.281857 |
| F | -3.612191 | 3.369504 | -1.209759 |
| F | -4.262453 | -0.556886 | -3.792547 |
| F | -6.871528 | -0.088880 | -3.802222 |
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