| Title: | Hydroamination_S_initial_TS228_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490643 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS228_0 | |||
| C | 1.558523 | -3.946746 | 2.083553 |
| C | 0.410256 | -4.843146 | 1.782613 |
| C | -0.068630 | -4.706064 | 0.336912 |
| C | 1.076374 | -5.077931 | -0.598968 |
| H | -0.410619 | -4.491970 | 2.441172 |
| H | -0.922530 | -5.379936 | 0.164542 |
| H | 1.220512 | -6.169258 | -0.597522 |
| C | 2.678753 | -4.370582 | 2.913982 |
| C | 3.789310 | -3.518834 | 3.089238 |
| C | 2.680487 | -5.616599 | 3.571110 |
| C | 4.862939 | -3.910216 | 3.878028 |
| H | 3.831679 | -2.555455 | 2.577688 |
| C | 3.742831 | -5.992463 | 4.381158 |
| H | 1.836688 | -6.299699 | 3.467754 |
| C | 4.841173 | -5.145046 | 4.527713 |
| H | 5.724527 | -3.246321 | 3.989122 |
| H | 3.720897 | -6.957815 | 4.892450 |
| H | 5.684925 | -5.448819 | 5.153954 |
| C | 1.324796 | -2.504923 | 1.899359 |
| H | 0.814194 | -2.188750 | 2.835211 |
| H | 2.234187 | -1.902740 | 1.809586 |
| H | -4.830195 | -0.728389 | -5.502139 |
| C | -4.331624 | -0.049831 | -4.812246 |
| C | -3.131756 | 0.610221 | -5.500736 |
| H | -5.060090 | 0.686686 | -4.486067 |
| H | -3.998945 | -0.617730 | -3.948117 |
| C | -2.333482 | 1.446319 | -4.512760 |
| C | -2.286062 | -0.499553 | -6.133112 |
| C | -3.633749 | 1.551094 | -6.606916 |
| C | -2.532665 | -3.520462 | -3.713113 |
| C | -0.943768 | 1.470461 | -4.521894 |
| C | -2.981754 | 2.285350 | -3.609563 |
| H | -1.509553 | -0.089155 | -6.774011 |
| H | -2.919589 | -1.135673 | -6.748772 |
| H | -1.829676 | -1.114849 | -5.361389 |
| H | -4.213425 | 0.995118 | -7.341024 |
| H | -2.794297 | 2.023292 | -7.112870 |
| H | -4.263180 | 2.332977 | -6.188332 |
| C | -2.409280 | -2.785665 | -2.535402 |
| C | -1.426803 | -3.828835 | -4.482480 |
| H | -3.512611 | -3.816856 | -4.058167 |
| C | -0.231110 | 2.297135 | -3.675343 |
| H | -0.386952 | 0.845106 | -5.199800 |
| C | -2.276342 | 3.104314 | -2.751221 |
| H | -4.060131 | 2.311608 | -3.566351 |
| C | -3.633366 | -2.349342 | -1.842600 |
| C | -1.128850 | -2.406323 | -2.139362 |
| C | -0.152338 | -3.403002 | -4.121244 |
| H | -1.582389 | -4.384075 | -5.393164 |
| C | -0.884250 | 3.127148 | -2.772339 |
| H | 0.845769 | 2.313778 | -3.737946 |
| H | -2.811879 | 3.724120 | -2.046075 |
| C | -3.760996 | -1.007253 | -1.410078 |
| C | -4.744423 | -3.154818 | -1.750663 |
| C | -0.029416 | -2.697792 | -2.924983 |
| H | -0.974425 | -1.861902 | -1.221641 |
| C | 1.053983 | -3.601321 | -5.023422 |
| C | -0.145083 | 4.003854 | -1.855372 |
| O | -2.647037 | -0.168904 | -1.477027 |
| C | -4.955378 | -0.468332 | -0.990161 |
| H | -4.687601 | -4.184554 | -2.070820 |
| C | -5.966458 | -2.681185 | -1.233212 |
| H | 0.927895 | -2.328021 | -2.591514 |
| C | 0.815366 | -4.666838 | -6.098943 |
| C | 1.331782 | -2.254884 | -5.708642 |
| C | 2.288753 | -4.015568 | -4.212572 |
| C | 0.970490 | 3.513296 | -1.142604 |
| C | -0.540324 | 5.296116 | -1.604148 |
| P | -2.010757 | 0.159736 | -0.025848 |
| C | -6.084596 | -1.321423 | -0.840835 |
| C | -5.050386 | 0.992272 | -0.778006 |
| C | -7.096484 | -3.521627 | -1.129530 |
| H | 0.517891 | -5.611638 | -5.649385 |
| H | 1.734145 | -4.831548 | -6.657865 |
| H | 0.052296 | -4.353217 | -6.806764 |
| H | 2.204027 | -2.332607 | -6.354554 |
| H | 1.513151 | -1.483518 | -4.966087 |
| H | 0.478981 | -1.958370 | -6.315656 |
| H | 2.117311 | -4.963894 | -3.705054 |
| H | 2.553860 | -3.263729 | -3.474106 |
| H | 3.131908 | -4.137863 | -4.890655 |
| O | 1.379706 | 2.183158 | -1.333378 |
| C | 1.637500 | 4.246406 | -0.192431 |
| H | -1.389708 | 5.704072 | -2.131863 |
| C | 0.120794 | 6.104696 | -0.659947 |
| O | -3.215352 | 0.899799 | 0.758390 |
| N | -0.809096 | 1.105173 | -0.361256 |
| N | -1.722568 | -1.174434 | 0.809907 |
| C | -7.307978 | -0.875319 | -0.297710 |
| C | -6.015351 | 1.756978 | -1.498836 |
| C | -4.177044 | 1.637696 | 0.069892 |
| H | -7.002661 | -4.551331 | -1.441306 |
| C | -8.280821 | -3.048484 | -0.638866 |
| P | 0.746255 | 1.164408 | -0.249603 |
| C | 2.661270 | 3.581705 | 0.644915 |
| C | 1.224045 | 5.584813 | 0.068940 |
| C | -0.318044 | 7.418942 | -0.393272 |
| S | -2.178445 | -1.464976 | 2.299155 |
| H | 0.629712 | -2.262659 | 1.085979 |
| C | -8.381456 | -1.717934 | -0.204991 |
| H | -7.387463 | 0.144978 | 0.045254 |
| C | -6.833893 | 1.202375 | -2.506059 |
| C | -6.130046 | 3.145729 | -1.228704 |
| C | -4.301331 | 3.017229 | 0.364650 |
| H | -9.139640 | -3.697543 | -0.564279 |
| O | 1.041273 | 1.898538 | 1.159169 |
| N | 1.511805 | -0.203772 | -0.488514 |
| C | 2.295890 | 2.472307 | 1.381158 |
| C | 3.980982 | 4.092946 | 0.763620 |
| C | 1.821012 | 6.395384 | 1.056706 |
| H | -1.154121 | 7.805560 | -0.957522 |
| C | 0.291490 | 8.184602 | 0.559842 |
| O | -1.558795 | -2.708568 | 2.758131 |
| O | -2.064278 | -0.325129 | 3.191870 |
| H | -9.311874 | -1.364806 | 0.212622 |
| H | -6.736001 | 0.156418 | -2.750100 |
| C | -7.735003 | 1.975237 | -3.186223 |
| C | -7.080521 | 3.911402 | -1.936552 |
| C | -5.286835 | 3.733921 | -0.267039 |
| C | -3.425976 | 3.660859 | 1.358034 |
| S | 2.992321 | -0.687402 | -0.526389 |
| C | 3.114160 | 1.947719 | 2.413034 |
| C | 4.835894 | 3.544355 | 1.753597 |
| C | 4.480646 | 5.094618 | -0.094927 |
| C | 1.366950 | 7.664114 | 1.293398 |
| H | 2.648527 | 6.007326 | 1.630219 |
| H | -0.053059 | 9.188478 | 0.759404 |
| H | -8.346499 | 1.534225 | -3.959416 |
| C | -7.870305 | 3.339689 | -2.893614 |
| H | -7.162608 | 4.964880 | -1.711426 |
| H | -5.399676 | 4.786254 | -0.048785 |
| C | -3.978928 | 4.388741 | 2.407528 |
| C | -2.043962 | 3.571026 | 1.274685 |
| O | 3.025616 | -1.933216 | -1.311490 |
| O | 3.643452 | -0.753283 | 0.782538 |
| C | 4.353321 | 2.521109 | 2.590909 |
| C | 2.637725 | 0.885453 | 3.310939 |
| C | 6.148221 | 4.048880 | 1.873846 |
| C | 5.763988 | 5.547930 | 0.037363 |
| H | 3.836031 | 5.487941 | -0.867508 |
| H | 1.835656 | 8.270898 | 2.054005 |
| H | -8.592469 | 3.932432 | -3.434991 |
| C | -3.168169 | 4.969912 | 3.361269 |
| H | -5.053174 | 4.474845 | 2.490211 |
| C | -1.240199 | 4.152190 | 2.237496 |
| H | -1.588493 | 3.039875 | 0.455486 |
| H | 4.989687 | 2.180570 | 3.392821 |
| C | 3.538604 | -0.010652 | 3.882722 |
| C | 1.296847 | 0.768003 | 3.676682 |
| H | 6.793511 | 3.630408 | 2.631672 |
| C | 6.601814 | 5.028050 | 1.035574 |
| H | 6.142523 | 6.304527 | -0.633050 |
| C | -1.781147 | 4.846654 | 3.311221 |
| H | -3.634896 | 5.519868 | 4.164846 |
| H | -0.174482 | 4.040717 | 2.134658 |
| C | 3.124863 | -0.954486 | 4.805343 |
| H | 4.577453 | 0.023412 | 3.592364 |
| C | 0.883300 | -0.204375 | 4.565793 |
| H | 0.552506 | 1.441058 | 3.285221 |
| H | 7.611013 | 5.399502 | 1.125708 |
| C | -0.925284 | 5.471731 | 4.400837 |
| C | 1.788135 | -1.074989 | 5.171359 |
| H | 3.869762 | -1.597536 | 5.245365 |
| H | -0.172196 | -0.262970 | 4.779781 |
| C | -6.273669 | -1.542062 | 2.726546 |
| C | -1.046197 | 6.998854 | 4.298618 |
| C | -1.417757 | 4.996613 | 5.775217 |
| C | 0.552421 | 5.090301 | 4.273894 |
| C | 1.292764 | -2.071243 | 6.207054 |
| C | -6.588688 | -2.816018 | 2.268580 |
| C | -4.952624 | -1.090615 | 2.698673 |
| H | -0.440398 | 7.477354 | 5.065524 |
| H | -2.077216 | 7.318426 | 4.426612 |
| H | -0.701987 | 7.335539 | 3.322539 |
| H | -0.770934 | 5.386271 | 6.558912 |
| H | -1.402030 | 3.910123 | 5.820915 |
| H | -2.430546 | 5.332958 | 5.977251 |
| H | 0.975027 | 5.467665 | 3.346377 |
| H | 0.680613 | 4.010952 | 4.311259 |
| H | 1.112274 | 5.526330 | 5.099528 |
| C | 0.529790 | -1.305107 | 7.298104 |
| C | 0.351949 | -3.086982 | 5.543126 |
| C | 2.434547 | -2.842977 | 6.876778 |
| C | -5.592103 | -3.621489 | 1.725100 |
| C | -3.936210 | -1.902426 | 2.190672 |
| H | 0.232440 | -1.983914 | 8.094878 |
| H | -0.364823 | -0.840663 | 6.895443 |
| H | 1.159734 | -0.527380 | 7.725021 |
| H | -0.131370 | -3.694694 | 6.305748 |
| H | 0.916637 | -3.749661 | 4.890160 |
| H | -0.420691 | -2.600489 | 4.953003 |
| H | 3.119541 | -2.164749 | 7.380305 |
| H | 2.987603 | -3.438271 | 6.153444 |
| H | 2.023447 | -3.520904 | 7.622051 |
| C | -4.282228 | -3.156541 | 1.679063 |
| C | 5.024483 | 1.219546 | -0.950503 |
| C | 3.944484 | 0.505967 | -1.479219 |
| C | 5.693315 | 2.168054 | -1.724246 |
| C | 3.557351 | 0.759943 | -2.797393 |
| C | 5.285279 | 2.413036 | -3.030548 |
| C | 4.212079 | 1.708144 | -3.571072 |
| H | 0.848324 | -4.778139 | -1.635782 |
| H | -0.444078 | -3.689832 | 0.146558 |
| H | 0.636560 | -5.896517 | 1.998429 |
| N | 2.326284 | -4.453237 | -0.140570 |
| H | 2.477795 | -3.502636 | -0.529709 |
| S | 3.731975 | -5.407565 | -0.404204 |
| O | 3.464539 | -6.313219 | -1.510649 |
| O | 4.161001 | -5.944137 | 0.873064 |
| C | 4.887928 | -4.167889 | -0.945171 |
| C | 5.050064 | -3.978180 | -2.315226 |
| C | 5.504274 | -3.352144 | -0.002902 |
| C | 5.786730 | -2.887228 | -2.757545 |
| H | 4.575250 | -4.662761 | -3.019090 |
| C | 6.250737 | -2.263636 | -0.440961 |
| H | 5.377689 | -3.550627 | 1.062226 |
| C | 6.349157 | -2.039101 | -1.809546 |
| H | 5.905590 | -2.671425 | -3.819659 |
| H | 6.714632 | -1.570348 | 0.260155 |
| N | 7.049645 | -0.830162 | -2.277132 |
| O | 7.726754 | -0.227749 | -1.473739 |
| O | 6.882809 | -0.499467 | -3.431324 |
| F | 2.540389 | 0.114479 | -3.331732 |
| F | 3.826227 | 1.941137 | -4.813119 |
| F | 5.920838 | 3.302949 | -3.762292 |
| F | 5.493545 | 1.010596 | 0.262356 |
| F | 6.732987 | 2.810279 | -1.230248 |
| F | -7.827670 | -3.260433 | 2.348971 |
| F | -5.888798 | -4.831927 | 1.281028 |
| F | -3.376180 | -3.955938 | 1.142578 |
| F | -4.726883 | 0.110932 | 3.180359 |
| F | -7.227758 | -0.770096 | 3.219880 |
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