| Title: | Hydroamination_S_initial_TS5_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490610 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS5_0 | |||
| C | 0.088658 | 4.680988 | -1.170990 |
| C | -1.166913 | 5.261836 | -1.735332 |
| C | -1.923684 | 6.103223 | -0.705633 |
| C | -0.912798 | 6.877982 | 0.168481 |
| H | -1.742603 | 4.373326 | -2.056278 |
| H | -2.600804 | 6.795037 | -1.229626 |
| H | -1.127526 | 7.958095 | 0.196611 |
| C | 1.254835 | 4.460327 | -2.041972 |
| C | 2.077301 | 3.340225 | -1.839130 |
| C | 1.584348 | 5.364623 | -3.071740 |
| C | 3.214316 | 3.152190 | -2.620717 |
| H | 1.858338 | 2.606959 | -1.061584 |
| C | 2.731305 | 5.187906 | -3.832481 |
| H | 0.961496 | 6.240722 | -3.274518 |
| C | 3.554139 | 4.080195 | -3.600628 |
| H | 3.839984 | 2.277997 | -2.436151 |
| H | 2.985467 | 5.912676 | -4.610332 |
| H | 4.466213 | 3.946852 | -4.189904 |
| C | -0.052751 | 3.841212 | 0.044745 |
| H | 0.895288 | 3.658795 | 0.573167 |
| H | -0.824502 | 4.207268 | 0.737859 |
| H | -4.108090 | 0.244165 | 6.785005 |
| C | -3.281602 | -0.146137 | 6.193568 |
| C | -3.776820 | -1.317889 | 5.340782 |
| H | -2.905131 | 0.659454 | 5.567962 |
| H | -2.500962 | -0.463939 | 6.880624 |
| C | -2.682309 | -1.922349 | 4.473378 |
| C | -4.290151 | -2.417999 | 6.283225 |
| C | -4.933609 | -0.815796 | 4.467754 |
| C | -2.256392 | 1.514708 | 2.982687 |
| C | -1.350253 | -1.531611 | 4.550599 |
| C | -2.992871 | -2.958621 | 3.595178 |
| H | -4.706863 | -3.249970 | 5.721597 |
| H | -5.064749 | -2.022510 | 6.937338 |
| H | -3.476884 | -2.795627 | 6.899494 |
| H | -5.718115 | -0.395504 | 5.094714 |
| H | -5.363874 | -1.621822 | 3.881140 |
| H | -4.588185 | -0.042928 | 3.786383 |
| C | -3.211816 | 2.130552 | 2.175106 |
| C | -1.350936 | 2.260034 | 3.706419 |
| H | -2.225132 | 0.442689 | 3.071303 |
| C | -0.360474 | -2.170311 | 3.824496 |
| H | -1.052739 | -0.722037 | 5.196566 |
| C | -2.012757 | -3.607732 | 2.874334 |
| H | -4.015542 | -3.285679 | 3.477348 |
| C | -4.237577 | 1.342024 | 1.477374 |
| C | -3.205812 | 3.521956 | 2.116263 |
| C | -1.363257 | 3.651273 | 3.681124 |
| H | -0.622585 | 1.731972 | 4.297837 |
| C | -0.673776 | -3.242191 | 2.996659 |
| H | 0.661595 | -1.840467 | 3.925402 |
| H | -2.291738 | -4.405867 | 2.201532 |
| C | -3.965562 | 0.030204 | 1.015180 |
| C | -5.521912 | 1.816936 | 1.328626 |
| C | -2.304059 | 4.264946 | 2.860224 |
| H | -3.916186 | 4.035047 | 1.483810 |
| C | -0.411942 | 4.411203 | 4.587956 |
| C | 0.358765 | -4.026618 | 2.306301 |
| O | -2.673607 | -0.482245 | 1.144226 |
| C | -4.943822 | -0.780991 | 0.479470 |
| H | -5.781505 | 2.791611 | 1.714096 |
| C | -6.528816 | 1.065072 | 0.694260 |
| H | -2.363168 | 5.342074 | 2.803782 |
| C | -0.353638 | 5.909085 | 4.273406 |
| C | -0.915882 | 4.246895 | 6.031280 |
| C | 1.000270 | 3.817591 | 4.470671 |
| C | 1.426709 | -3.408623 | 1.621523 |
| C | 0.301147 | -5.400684 | 2.290104 |
| P | -1.840997 | -0.618923 | -0.232965 |
| C | -6.240476 | -0.250629 | 0.246290 |
| C | -4.608362 | -2.196675 | 0.209049 |
| C | -7.828046 | 1.582564 | 0.499036 |
| H | -0.025155 | 6.096258 | 3.253452 |
| H | 0.349944 | 6.396585 | 4.945433 |
| H | -1.322013 | 6.380631 | 4.424147 |
| H | -0.243553 | 4.748463 | 6.723969 |
| H | -0.971076 | 3.196177 | 6.302655 |
| H | -1.908930 | 4.678817 | 6.139010 |
| H | 1.722146 | 4.479546 | 4.946016 |
| H | 1.274364 | 3.665042 | 3.429193 |
| H | 1.065389 | 2.851376 | 4.960865 |
| O | 1.519813 | -2.013611 | 1.610954 |
| C | 2.368536 | -4.117747 | 0.912841 |
| H | -0.495254 | -5.904860 | 2.818756 |
| C | 1.245760 | -6.178226 | 1.594051 |
| O | -2.875698 | -1.402387 | -1.201687 |
| N | -0.612332 | -1.506624 | 0.146486 |
| N | -1.632348 | 0.816348 | -0.905953 |
| C | -7.240119 | -0.971258 | -0.440705 |
| C | -5.291062 | -3.261107 | 0.861627 |
| C | -3.532805 | -2.479768 | -0.600594 |
| H | -8.045422 | 2.578418 | 0.856160 |
| C | -8.784742 | 0.848574 | -0.143789 |
| P | 0.938007 | -1.315276 | 0.271097 |
| C | 3.359935 | -3.386750 | 0.092891 |
| C | 2.293395 | -5.539115 | 0.878497 |
| C | 1.149737 | -7.586146 | 1.560785 |
| S | -1.882786 | 1.151297 | -2.428775 |
| H | -0.414467 | 2.854381 | -0.324185 |
| C | -8.481811 | -0.431435 | -0.633173 |
| H | -7.006188 | -1.955050 | -0.818625 |
| C | -6.362946 | -3.055664 | 1.755793 |
| C | -4.836699 | -4.589269 | 0.642039 |
| C | -3.050872 | -3.789986 | -0.806731 |
| H | -9.773077 | 1.254338 | -0.295716 |
| O | 1.530023 | -2.240746 | -0.909823 |
| N | 1.562599 | 0.151839 | 0.238046 |
| C | 2.898765 | -2.513153 | -0.870148 |
| C | 4.756168 | -3.608286 | 0.226764 |
| C | 3.178161 | -6.340399 | 0.126096 |
| H | 0.354616 | -8.060550 | 2.117939 |
| C | 2.032683 | -8.334347 | 0.835063 |
| O | -1.387944 | 2.499147 | -2.706417 |
| O | -1.495746 | 0.110978 | -3.364243 |
| H | -9.236895 | -0.987401 | -1.167555 |
| H | -6.704286 | -2.050375 | 1.947838 |
| C | -6.968818 | -4.110593 | 2.381709 |
| C | -5.492693 | -5.655122 | 1.294961 |
| C | -3.723852 | -4.818689 | -0.189317 |
| C | -1.863545 | -4.048745 | -1.631489 |
| S | 2.233476 | 0.895885 | 1.456890 |
| C | 3.751909 | -1.947828 | -1.853572 |
| C | 5.627522 | -3.043898 | -0.740320 |
| C | 5.307628 | -4.340642 | 1.298847 |
| C | 3.049676 | -7.702279 | 0.105119 |
| H | 3.964066 | -5.868332 | -0.442138 |
| H | 1.949961 | -9.410857 | 0.811660 |
| H | -7.785194 | -3.934832 | 3.066717 |
| C | -6.536878 | -5.423657 | 2.144947 |
| H | -5.144493 | -6.661694 | 1.113125 |
| H | -3.388999 | -5.835542 | -0.336430 |
| C | -1.676521 | -3.435684 | -2.865368 |
| C | -0.909730 | -4.970791 | -1.205609 |
| O | 1.520713 | 0.774534 | 2.716802 |
| O | 2.583090 | 2.261062 | 1.042599 |
| C | 5.092550 | -2.261395 | -1.780364 |
| C | 3.226693 | -1.109552 | -2.941930 |
| C | 7.014074 | -3.289300 | -0.634329 |
| C | 6.658080 | -4.537959 | 1.385984 |
| H | 4.645934 | -4.734630 | 2.055567 |
| H | 3.733903 | -8.299356 | -0.479671 |
| H | -7.030158 | -6.244658 | 2.643746 |
| C | -0.599899 | -3.776356 | -3.664172 |
| H | -2.381891 | -2.702294 | -3.222398 |
| C | 0.162424 | -5.301124 | -2.007939 |
| H | -1.002883 | -5.429211 | -0.231483 |
| H | 5.769989 | -1.901409 | -2.539602 |
| C | 4.026588 | -0.141146 | -3.545833 |
| C | 1.932104 | -1.268679 | -3.437162 |
| H | 7.671030 | -2.867098 | -1.380215 |
| C | 7.517187 | -4.022960 | 0.402860 |
| H | 7.072196 | -5.088891 | 2.216600 |
| C | 0.330616 | -4.730227 | -3.267927 |
| H | -0.509104 | -3.282992 | -4.617700 |
| H | 0.868826 | -6.031281 | -1.641200 |
| C | 3.551487 | 0.633632 | -4.589285 |
| H | 5.032032 | 0.028314 | -3.188442 |
| C | 1.452681 | -0.465122 | -4.449838 |
| H | 1.280647 | -2.027503 | -3.040130 |
| H | 8.579301 | -4.195993 | 0.483522 |
| C | 1.457030 | -5.209411 | -4.171056 |
| C | 2.247682 | 0.504889 | -5.052757 |
| H | 4.221415 | 1.353994 | -5.031553 |
| H | 0.425717 | -0.597492 | -4.747901 |
| C | -5.888625 | 0.605082 | -3.294101 |
| C | 1.174251 | -6.676028 | -4.533211 |
| C | 1.562018 | -4.401051 | -5.467566 |
| C | 2.803268 | -5.114907 | -3.443453 |
| C | 1.655766 | 1.368243 | -6.152374 |
| C | -6.478494 | 1.694712 | -2.665139 |
| C | -4.505379 | 0.418654 | -3.233034 |
| H | 1.950725 | -7.057205 | -5.193500 |
| H | 0.215840 | -6.761002 | -5.041295 |
| H | 1.144276 | -7.298190 | -3.642355 |
| H | 2.396865 | -4.773769 | -6.058560 |
| H | 1.739916 | -3.349149 | -5.256960 |
| H | 0.659885 | -4.499722 | -6.066567 |
| H | 2.813625 | -5.727569 | -2.547027 |
| H | 3.006368 | -4.086381 | -3.159111 |
| H | 3.604592 | -5.456059 | -4.096552 |
| C | 1.068058 | 0.467009 | -7.247780 |
| C | 0.542155 | 2.227408 | -5.537026 |
| C | 2.688263 | 2.293845 | -6.802525 |
| C | -5.687979 | 2.581813 | -1.939460 |
| C | -3.695382 | 1.313700 | -2.532234 |
| H | 0.696680 | 1.072789 | -8.072086 |
| H | 0.242911 | -0.124766 | -6.864853 |
| H | 1.829991 | -0.208596 | -7.632098 |
| H | 0.046396 | 2.810472 | -6.311244 |
| H | 0.953967 | 2.910848 | -4.797386 |
| H | -0.199003 | 1.614624 | -5.031794 |
| H | 3.506727 | 1.722400 | -7.235029 |
| H | 3.085753 | 3.001427 | -6.079382 |
| H | 2.214453 | 2.861882 | -7.600893 |
| C | -4.315357 | 2.376417 | -1.872765 |
| C | 4.780976 | 0.224055 | 0.617870 |
| C | 3.843616 | 0.084881 | 1.643435 |
| C | 6.060180 | -0.307482 | 0.720856 |
| C | 4.209564 | -0.638869 | 2.778292 |
| C | 6.421340 | -0.995255 | 1.874951 |
| C | 5.489287 | -1.182845 | 2.888570 |
| H | -0.909809 | 6.521681 | 1.207423 |
| H | -2.556207 | 5.465633 | -0.070934 |
| H | -0.962454 | 5.834011 | -2.653403 |
| N | 0.432780 | 6.631995 | -0.378449 |
| H | 0.538997 | 7.083738 | -1.288920 |
| S | 1.760464 | 7.325704 | 0.527447 |
| O | 1.204166 | 7.768279 | 1.790101 |
| O | 2.366351 | 8.238875 | -0.422829 |
| C | 2.889873 | 6.000435 | 0.835216 |
| C | 2.952766 | 5.475562 | 2.124905 |
| C | 3.762154 | 5.603517 | -0.177869 |
| C | 3.898270 | 4.496618 | 2.403729 |
| H | 2.274891 | 5.836012 | 2.899825 |
| C | 4.709475 | 4.627839 | 0.106137 |
| H | 3.706790 | 6.049611 | -1.173652 |
| C | 4.753757 | 4.094974 | 1.387871 |
| H | 3.963314 | 4.029214 | 3.385950 |
| H | 5.400505 | 4.268831 | -0.655793 |
| N | 5.732286 | 3.030736 | 1.671378 |
| O | 6.512455 | 2.742006 | 0.790301 |
| O | 5.690987 | 2.505045 | 2.760518 |
| F | 3.385440 | -0.842382 | 3.783467 |
| F | 5.829984 | -1.859274 | 3.973341 |
| F | 7.643974 | -1.470772 | 2.006698 |
| F | 4.487448 | 0.894709 | -0.486251 |
| F | 6.938027 | -0.132207 | -0.249643 |
| F | -7.777943 | 1.894335 | -2.764537 |
| F | -6.240035 | 3.620764 | -1.332542 |
| F | -3.610821 | 3.247158 | -1.160096 |
| F | -4.022131 | -0.624595 | -3.869081 |
| F | -6.641632 | -0.245392 | -3.970679 |
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