| Title: | Hydroamination_S_initial_TS490_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490657 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS490_0 | |||
| C | -3.008978 | -0.125739 | 3.521243 |
| C | -3.092067 | 0.863042 | 4.634950 |
| C | -2.712033 | 2.283887 | 4.190181 |
| C | -3.730421 | 2.773807 | 3.158528 |
| H | -2.344515 | 0.523839 | 5.380219 |
| H | -2.714363 | 2.952685 | 5.065861 |
| H | -4.670540 | 3.044271 | 3.665018 |
| C | -4.008739 | -1.141296 | 3.285020 |
| C | -3.913303 | -1.945001 | 2.125991 |
| C | -5.107836 | -1.333136 | 4.150019 |
| C | -4.880053 | -2.898056 | 1.842602 |
| H | -3.098372 | -1.793202 | 1.416458 |
| C | -6.056502 | -2.306977 | 3.878504 |
| H | -5.223368 | -0.723622 | 5.046596 |
| C | -5.947495 | -3.083166 | 2.721696 |
| H | -4.805436 | -3.488536 | 0.927126 |
| H | -6.897682 | -2.451360 | 4.560702 |
| H | -6.710689 | -3.834674 | 2.499009 |
| C | -1.708989 | -0.221011 | 2.833909 |
| H | -0.984343 | 0.534452 | 3.161579 |
| H | -1.290645 | -1.223821 | 3.049293 |
| H | 3.493425 | 4.662680 | -4.288704 |
| C | 3.433040 | 3.581541 | -4.176919 |
| C | 2.129699 | 3.068953 | -4.797678 |
| H | 4.304685 | 3.149295 | -4.663183 |
| H | 3.463203 | 3.344064 | -3.117169 |
| C | 1.923218 | 1.585184 | -4.542126 |
| C | 0.964645 | 3.870256 | -4.199883 |
| C | 2.182491 | 3.289092 | -6.317480 |
| C | 0.493909 | 3.715899 | -0.268573 |
| C | 0.652287 | 1.031630 | -4.666462 |
| C | 2.970680 | 0.727766 | -4.225298 |
| H | 0.062775 | 3.765696 | -4.796543 |
| H | 1.216363 | 4.928312 | -4.161300 |
| H | 0.747726 | 3.526740 | -3.191925 |
| H | 2.300816 | 4.347460 | -6.541239 |
| H | 1.267986 | 2.935035 | -6.787384 |
| H | 3.020371 | 2.746664 | -6.751166 |
| C | 1.651777 | 4.414619 | -0.596621 |
| C | -0.747273 | 4.240213 | -0.572700 |
| H | 0.546023 | 2.762434 | 0.231697 |
| C | 0.425431 | -0.308786 | -4.439241 |
| H | -0.190437 | 1.651127 | -4.923068 |
| C | 2.753164 | -0.618799 | -4.004099 |
| H | 3.979209 | 1.098842 | -4.135911 |
| C | 3.005280 | 3.894195 | -0.353082 |
| C | 1.515705 | 5.658135 | -1.211162 |
| C | -0.890109 | 5.479698 | -1.191274 |
| H | -1.609817 | 3.638929 | -0.335071 |
| C | 1.473205 | -1.152976 | -4.088989 |
| H | -0.574258 | -0.703349 | -4.538816 |
| H | 3.582687 | -1.255434 | -3.731514 |
| C | 3.360100 | 2.548159 | -0.622734 |
| C | 4.004346 | 4.754283 | 0.045505 |
| C | 0.269972 | 6.182148 | -1.495458 |
| H | 2.397586 | 6.210638 | -1.502071 |
| C | -2.275434 | 5.986619 | -1.554766 |
| C | 1.235966 | -2.566263 | -3.771441 |
| O | 2.386362 | 1.636163 | -1.046106 |
| C | 4.672578 | 2.126738 | -0.584026 |
| H | 3.760486 | 5.783854 | 0.261833 |
| C | 5.336302 | 4.335509 | 0.217031 |
| H | 0.220739 | 7.146072 | -1.975947 |
| C | -2.816790 | 5.088232 | -2.675139 |
| C | -3.192670 | 5.915056 | -0.325547 |
| C | -2.269411 | 7.435189 | -2.052741 |
| C | 0.231203 | -2.899612 | -2.839083 |
| C | 1.988116 | -3.589773 | -4.293208 |
| P | 2.022336 | 0.450819 | -0.008407 |
| C | 5.684864 | 2.996818 | -0.095667 |
| C | 5.012723 | 0.777834 | -1.082865 |
| C | 6.338631 | 5.214488 | 0.680717 |
| H | -3.801911 | 5.428385 | -2.989038 |
| H | -2.873610 | 4.052386 | -2.353220 |
| H | -2.152026 | 5.133280 | -3.534906 |
| H | -4.171351 | 6.326496 | -0.566006 |
| H | -2.767236 | 6.494998 | 0.491426 |
| H | -3.324531 | 4.890256 | 0.009391 |
| H | -1.706686 | 7.530236 | -2.977704 |
| H | -1.844442 | 8.103005 | -1.306615 |
| H | -3.290714 | 7.753723 | -2.252038 |
| O | -0.569002 | -1.885443 | -2.301764 |
| C | 0.008450 | -4.179040 | -2.394575 |
| H | 2.765990 | -3.367458 | -5.009593 |
| C | 1.774948 | -4.930210 | -3.911930 |
| O | 3.464848 | -0.094340 | 0.491465 |
| N | 1.271978 | -0.604244 | -0.903840 |
| N | 1.300961 | 0.998291 | 1.298371 |
| C | 7.010915 | 2.569986 | 0.125138 |
| C | 5.910104 | 0.599520 | -2.171988 |
| C | 4.404897 | -0.317296 | -0.517700 |
| H | 6.066464 | 6.235465 | 0.904760 |
| C | 7.621122 | 4.778114 | 0.861105 |
| P | -0.107141 | -1.336805 | -0.861646 |
| C | -0.938716 | -4.408872 | -1.281072 |
| C | 0.784000 | -5.243012 | -2.941430 |
| C | 2.558531 | -5.972364 | -4.452380 |
| S | 1.747313 | 0.932489 | 2.810041 |
| H | -1.785345 | -0.188423 | 1.731190 |
| C | 7.954006 | 3.440992 | 0.597220 |
| H | 7.269373 | 1.540829 | -0.072189 |
| C | 6.485380 | 1.679772 | -2.873815 |
| C | 6.191731 | -0.722341 | -2.607674 |
| C | 4.686951 | -1.637778 | -0.928218 |
| H | 8.380475 | 5.453292 | 1.224619 |
| O | 0.138992 | -2.678374 | 0.005013 |
| N | -1.398269 | -0.553114 | -0.301660 |
| C | -0.750890 | -3.752008 | -0.081280 |
| C | -2.015717 | -5.330164 | -1.402145 |
| C | 0.644596 | -6.586686 | -2.534911 |
| H | 3.303720 | -5.722932 | -5.193994 |
| C | 2.387669 | -7.266060 | -4.047475 |
| O | 0.752666 | 1.619968 | 3.634638 |
| O | 2.142410 | -0.394205 | 3.254845 |
| H | 8.963069 | 3.100976 | 0.773773 |
| H | 6.247666 | 2.688719 | -2.574411 |
| C | 7.321158 | 1.460417 | -3.934061 |
| C | 7.069014 | -0.912552 | -3.696595 |
| C | 5.582252 | -1.812552 | -1.957253 |
| C | 4.083417 | -2.795658 | -0.256193 |
| S | -2.152721 | 0.564762 | -1.103745 |
| C | -1.387878 | -4.195132 | 1.110088 |
| C | -2.758185 | -5.678524 | -0.245333 |
| C | -2.413133 | -5.859345 | -2.647521 |
| C | 1.425164 | -7.572314 | -3.075194 |
| H | -0.091267 | -6.836045 | -1.786727 |
| H | 2.993423 | -8.056096 | -4.465786 |
| H | 7.749769 | 2.297115 | -4.465675 |
| C | 7.625552 | 0.154068 | -4.344035 |
| H | 7.285082 | -1.922756 | -4.013516 |
| H | 5.828452 | -2.813796 | -2.281322 |
| C | 4.053448 | -2.885904 | 1.130961 |
| C | 3.607537 | -3.873595 | -0.997179 |
| O | -1.459228 | 1.096811 | -2.260348 |
| O | -2.679516 | 1.569630 | -0.156698 |
| C | -2.366683 | -5.155132 | 1.000847 |
| C | -0.935957 | -3.719912 | 2.426617 |
| C | -3.848598 | -6.564195 | -0.371142 |
| C | -3.487459 | -6.701039 | -2.739148 |
| H | -1.867265 | -5.572855 | -3.533938 |
| H | 1.304433 | -8.595257 | -2.749928 |
| H | 8.293285 | 0.000239 | -5.178728 |
| C | 3.605152 | -4.038613 | 1.749944 |
| H | 4.400955 | -2.062531 | 1.734589 |
| C | 3.147129 | -5.013091 | -0.369768 |
| H | 3.591430 | -3.816868 | -2.075822 |
| H | -2.848156 | -5.533815 | 1.890119 |
| C | -1.794588 | -3.648902 | 3.525796 |
| C | 0.402386 | -3.393020 | 2.637582 |
| H | -4.403433 | -6.829526 | 0.517383 |
| C | -4.207443 | -7.064022 | -1.591461 |
| H | -3.790853 | -7.088717 | -3.700206 |
| C | 3.151762 | -5.130765 | 1.018362 |
| H | 3.625402 | -4.071509 | 2.826391 |
| H | 2.795635 | -5.828375 | -0.983961 |
| C | -1.340537 | -3.197914 | 4.751839 |
| H | -2.831265 | -3.932079 | 3.424826 |
| C | 0.852554 | -2.961018 | 3.869877 |
| H | 1.114614 | -3.481737 | 1.835688 |
| H | -5.049382 | -7.733904 | -1.682109 |
| C | 2.713369 | -6.434969 | 1.666685 |
| C | -0.011702 | -2.823769 | 4.948711 |
| H | -2.049710 | -3.137142 | 5.565222 |
| H | 1.890238 | -2.698766 | 3.956452 |
| C | 5.598259 | 2.288760 | 3.359136 |
| C | 3.703675 | -7.532257 | 1.248008 |
| C | 2.692198 | -6.357561 | 3.195903 |
| C | 1.303738 | -6.810241 | 1.191723 |
| C | 0.440637 | -2.261502 | 6.284984 |
| C | 5.425185 | 3.667119 | 3.390161 |
| C | 4.504170 | 1.449597 | 3.144244 |
| H | 3.428450 | -8.481717 | 1.702844 |
| H | 4.710386 | -7.273853 | 1.569734 |
| H | 3.712673 | -7.658235 | 0.168465 |
| H | 2.354322 | -7.309802 | 3.600951 |
| H | 2.008001 | -5.583322 | 3.535507 |
| H | 3.684996 | -6.160366 | 3.593101 |
| H | 1.275544 | -6.953035 | 0.116074 |
| H | 0.594288 | -6.029415 | 1.453295 |
| H | 0.985771 | -7.737103 | 1.665673 |
| C | -0.305532 | -0.940060 | 6.521659 |
| C | 0.117542 | -3.257358 | 7.407659 |
| C | 1.941513 | -1.964250 | 6.307622 |
| C | 4.166380 | 4.210961 | 3.151882 |
| C | 3.226747 | 1.978700 | 2.941526 |
| H | -0.002652 | -0.505434 | 7.472250 |
| H | -1.381621 | -1.103821 | 6.549853 |
| H | -0.061501 | -0.237495 | 5.726280 |
| H | -0.951423 | -3.435614 | 7.490515 |
| H | 0.471963 | -2.872560 | 8.361473 |
| H | 0.608262 | -4.209326 | 7.217312 |
| H | 2.202800 | -1.263885 | 5.518054 |
| H | 2.519969 | -2.877005 | 6.184031 |
| H | 2.210142 | -1.521790 | 7.265078 |
| C | 3.081571 | 3.369401 | 2.923790 |
| C | -4.565827 | 0.619873 | -2.405242 |
| C | -3.678156 | -0.210975 | -1.718111 |
| C | -5.842508 | 0.203348 | -2.759071 |
| C | -4.082715 | -1.522409 | -1.475343 |
| C | -6.241307 | -1.099557 | -2.471053 |
| C | -5.355962 | -1.961351 | -1.836014 |
| H | -3.356054 | 3.668179 | 2.631650 |
| H | -1.689111 | 2.306605 | 3.780984 |
| H | -4.081330 | 0.876182 | 5.112876 |
| N | -4.020756 | 1.704990 | 2.209785 |
| H | -3.414326 | 1.629692 | 1.369081 |
| S | -5.604208 | 1.365633 | 1.829989 |
| O | -6.344110 | 1.293160 | 3.081207 |
| O | -5.563105 | 0.250039 | 0.901401 |
| C | -6.211436 | 2.780871 | 0.929645 |
| C | -5.566942 | 3.127413 | -0.256614 |
| C | -7.336552 | 3.461469 | 1.388831 |
| C | -6.064470 | 4.181913 | -1.012189 |
| H | -4.668543 | 2.594051 | -0.577497 |
| C | -7.834094 | 4.522534 | 0.636037 |
| H | -7.814796 | 3.157426 | 2.322360 |
| C | -7.187350 | 4.859785 | -0.548237 |
| H | -5.589856 | 4.476156 | -1.947984 |
| H | -8.712305 | 5.086670 | 0.951906 |
| N | -7.703787 | 5.995309 | -1.340048 |
| O | -8.737902 | 6.505830 | -0.973436 |
| O | -7.052697 | 6.342289 | -2.299415 |
| F | -3.314159 | -2.418305 | -0.875843 |
| F | -5.724248 | -3.205244 | -1.568126 |
| F | -7.447607 | -1.512476 | -2.803770 |
| F | -4.226824 | 1.865746 | -2.702438 |
| F | -6.671441 | 1.032201 | -3.368812 |
| F | 6.449575 | 4.457249 | 3.645682 |
| F | 4.006115 | 5.523963 | 3.158062 |
| F | 1.912737 | 3.934503 | 2.697496 |
| F | 4.743337 | 0.156489 | 3.156038 |
| F | 6.799201 | 1.773038 | 3.565318 |
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