| Title: | Hydroamination_S_second_TS160 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490672 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS160 | |||
| C | 0.375441 | 4.450433 | -1.191959 |
| C | -0.782455 | 5.219174 | -1.757460 |
| C | -1.428947 | 6.103071 | -0.700389 |
| C | -0.301457 | 6.925601 | -0.087353 |
| H | -1.466611 | 4.433863 | -2.131154 |
| H | -2.186286 | 6.766814 | -1.146246 |
| H | 0.042042 | 7.691385 | -0.801449 |
| C | 1.555177 | 4.211416 | -2.042035 |
| C | 2.303434 | 3.030495 | -1.890021 |
| C | 1.929601 | 5.123212 | -3.048605 |
| C | 3.373187 | 2.758853 | -2.739187 |
| H | 2.062602 | 2.311230 | -1.106525 |
| C | 3.011587 | 4.860270 | -3.877472 |
| H | 1.399508 | 6.068198 | -3.170424 |
| C | 3.728891 | 3.669148 | -3.730821 |
| H | 3.929961 | 1.828580 | -2.615293 |
| H | 3.294215 | 5.585146 | -4.645157 |
| H | 4.570635 | 3.452873 | -4.395155 |
| C | 0.046862 | 3.451414 | -0.139725 |
| H | 0.916026 | 3.161760 | 0.470762 |
| H | -0.790121 | 3.766256 | 0.501682 |
| H | -5.563343 | -0.277513 | 5.213912 |
| C | -4.814589 | -0.732144 | 4.567451 |
| C | -3.656530 | -1.281215 | 5.409611 |
| H | -5.293266 | -1.521909 | 3.996770 |
| H | -4.457029 | 0.023611 | 3.872958 |
| C | -2.608380 | -1.922318 | 4.511775 |
| C | -3.094959 | -0.133547 | 6.254169 |
| C | -4.188248 | -2.364576 | 6.361065 |
| C | -2.138197 | 1.652789 | 3.003191 |
| C | -1.262808 | -1.576530 | 4.553574 |
| C | -2.976447 | -2.947358 | 3.642297 |
| H | -2.309837 | -0.484563 | 6.919554 |
| H | -3.890611 | 0.285177 | 6.868046 |
| H | -2.703227 | 0.660782 | 5.623555 |
| H | -4.930134 | -1.942024 | 7.035825 |
| H | -3.374962 | -2.776000 | 6.955246 |
| H | -4.651227 | -3.177307 | 5.807584 |
| C | -3.088122 | 2.297712 | 2.211545 |
| C | -1.147418 | 2.364184 | 3.644210 |
| H | -2.174968 | 0.585312 | 3.139300 |
| C | -0.316179 | -2.245872 | 3.798990 |
| H | -0.918523 | -0.779013 | 5.191178 |
| C | -2.039828 | -3.621959 | 2.886980 |
| H | -4.011675 | -3.243179 | 3.556257 |
| C | -4.182374 | 1.543904 | 1.581470 |
| C | -2.998563 | 3.681609 | 2.091699 |
| C | -1.060444 | 3.749894 | 3.541648 |
| H | -0.429556 | 1.812556 | 4.227411 |
| C | -0.687427 | -3.297460 | 2.968126 |
| H | 0.718255 | -1.951844 | 3.879982 |
| H | -2.364375 | -4.406379 | 2.218599 |
| C | -3.969886 | 0.224107 | 1.110068 |
| C | -5.456752 | 2.056653 | 1.504913 |
| C | -2.004634 | 4.391431 | 2.747036 |
| H | -3.710083 | 4.214520 | 1.477220 |
| C | 0.005107 | 4.479573 | 4.341022 |
| C | 0.302910 | -4.083037 | 2.218831 |
| O | -2.680567 | -0.301758 | 1.175062 |
| C | -4.997837 | -0.569365 | 0.644015 |
| H | -5.665006 | 3.040193 | 1.899419 |
| C | -6.516627 | 1.327653 | 0.931860 |
| H | -1.991111 | 5.466129 | 2.638148 |
| C | 1.376873 | 3.844233 | 4.077503 |
| C | 0.081162 | 5.976331 | 4.020081 |
| C | -0.345039 | 4.333830 | 5.830686 |
| C | 1.354102 | -3.450197 | 1.521960 |
| C | 0.230563 | -5.454022 | 2.149791 |
| P | -1.917098 | -0.521514 | -0.231823 |
| C | -6.289171 | 0.001584 | 0.477984 |
| C | -4.726020 | -1.999324 | 0.371873 |
| C | -7.809320 | 1.880554 | 0.804962 |
| H | 1.615225 | 3.838041 | 3.015387 |
| H | 1.410388 | 2.810304 | 4.405110 |
| H | 2.147117 | 4.393388 | 4.615911 |
| H | 0.861185 | 6.439025 | 4.621619 |
| H | -0.854782 | 6.476404 | 4.258955 |
| H | 0.320330 | 6.156848 | 2.973078 |
| H | -0.372280 | 3.287177 | 6.118851 |
| H | -1.320611 | 4.770250 | 6.035999 |
| H | 0.396511 | 4.840731 | 6.444366 |
| O | 1.451092 | -2.058008 | 1.566329 |
| C | 2.275160 | -4.132894 | 0.762485 |
| H | -0.553490 | -5.973743 | 2.681760 |
| C | 1.150072 | -6.208646 | 1.395870 |
| O | -3.030363 | -1.282855 | -1.119126 |
| N | -0.702307 | -1.427059 | 0.153668 |
| N | -1.661978 | 0.853936 | -1.002211 |
| C | -7.343692 | -0.690232 | -0.154391 |
| C | -5.422654 | -3.040669 | 1.049042 |
| C | -3.697460 | -2.328121 | -0.479373 |
| H | -7.979064 | 2.883401 | 1.168466 |
| C | -8.819838 | 1.172040 | 0.217822 |
| P | 0.850918 | -1.285295 | 0.279878 |
| C | 3.250781 | -3.367841 | -0.047101 |
| C | 2.186315 | -5.551791 | 0.678449 |
| C | 1.040961 | -7.613439 | 1.311495 |
| S | -2.068072 | 1.180754 | -2.495380 |
| H | -0.308616 | 2.534599 | -0.653250 |
| C | -8.578110 | -0.115647 | -0.284189 |
| H | -7.157943 | -1.679851 | -0.543314 |
| C | -6.455506 | -2.800291 | 1.979429 |
| C | -5.024480 | -4.384461 | 0.811434 |
| C | -3.272635 | -3.654513 | -0.711017 |
| H | -9.803009 | 1.605394 | 0.117903 |
| O | 1.405835 | -2.160746 | -0.961389 |
| N | 1.503533 | 0.173320 | 0.358878 |
| C | 2.773622 | -2.438680 | -0.947833 |
| C | 4.650679 | -3.602872 | 0.028439 |
| C | 3.046810 | -6.331792 | -0.122423 |
| H | 0.254910 | -8.102291 | 1.868988 |
| C | 1.900171 | -8.341413 | 0.538118 |
| O | -1.489788 | 2.472609 | -2.867805 |
| O | -1.882626 | 0.092853 | -3.436589 |
| H | -9.374293 | -0.650827 | -0.778491 |
| H | -6.758150 | -1.784691 | 2.181218 |
| C | -7.075111 | -3.834120 | 2.627310 |
| C | -5.692864 | -5.426832 | 1.489208 |
| C | -3.955975 | -4.657651 | -0.064929 |
| C | -2.125797 | -3.928283 | -1.586457 |
| S | 2.247940 | 0.821454 | 1.592435 |
| C | 3.601049 | -1.837148 | -1.929862 |
| C | 5.499737 | -2.985511 | -0.927498 |
| C | 5.228279 | -4.399945 | 1.038881 |
| C | 2.906253 | -7.691049 | -0.190482 |
| H | 3.823442 | -5.845017 | -0.690682 |
| H | 1.806876 | -9.415530 | 0.476682 |
| H | -7.860906 | -3.630306 | 3.339712 |
| C | -6.696555 | -5.160733 | 2.377165 |
| H | -5.387158 | -6.444797 | 1.294886 |
| H | -3.669107 | -5.686960 | -0.225702 |
| C | -1.950892 | -3.258289 | -2.793167 |
| C | -1.183239 | -4.890762 | -1.230239 |
| O | 1.581358 | 0.640889 | 2.869613 |
| O | 2.621320 | 2.199015 | 1.243363 |
| C | 4.942505 | -2.142423 | -1.909410 |
| C | 3.006512 | -1.025488 | -3.005605 |
| C | 6.886472 | -3.245751 | -0.875808 |
| C | 6.578793 | -4.613402 | 1.073519 |
| H | 4.585910 | -4.833861 | 1.790328 |
| H | 3.572228 | -8.271462 | -0.811936 |
| H | -7.198819 | -5.964809 | 2.894179 |
| C | -0.883730 | -3.557245 | -3.618722 |
| H | -2.653741 | -2.505623 | -3.111614 |
| C | -0.129811 | -5.193092 | -2.068445 |
| H | -1.267733 | -5.402162 | -0.281782 |
| H | 5.601864 | -1.707730 | -2.646025 |
| C | 3.432726 | -1.195813 | -4.321354 |
| C | 1.970480 | -0.125017 | -2.772406 |
| H | 7.525272 | -2.783515 | -1.613634 |
| C | 7.413264 | -4.046938 | 0.097965 |
| H | 7.011492 | -5.216970 | 1.856677 |
| C | 0.038626 | -4.542541 | -3.289285 |
| H | -0.795959 | -2.998092 | -4.534773 |
| H | 0.565877 | -5.958812 | -1.757577 |
| C | 2.824689 | -0.514367 | -5.360625 |
| H | 4.223332 | -1.898839 | -4.542522 |
| C | 1.359284 | 0.540674 | -3.815293 |
| H | 1.631777 | 0.073516 | -1.770731 |
| H | 8.475434 | -4.233477 | 0.134935 |
| C | 1.148934 | -4.971501 | -4.235740 |
| C | 1.761743 | 0.355060 | -5.134393 |
| H | 3.182385 | -0.695662 | -6.361916 |
| H | 0.535511 | 1.192691 | -3.578132 |
| C | -6.170816 | 0.993132 | -2.928266 |
| C | 0.813247 | -6.381731 | -4.745764 |
| C | 1.284854 | -4.033870 | -5.438711 |
| C | 2.494893 | -5.002088 | -3.503203 |
| C | 0.991535 | 1.028975 | -6.255287 |
| C | -6.588284 | 2.153940 | -2.288843 |
| C | -4.812691 | 0.670614 | -2.988507 |
| H | 1.580898 | -6.725591 | -5.436285 |
| H | -0.142889 | -6.377466 | -5.264869 |
| H | 0.750076 | -7.087160 | -3.920915 |
| H | 2.129631 | -4.347011 | -6.050135 |
| H | 1.459824 | -3.011733 | -5.111834 |
| H | 0.394174 | -4.062785 | -6.061733 |
| H | 2.495140 | -5.738440 | -2.705167 |
| H | 2.706679 | -4.027467 | -3.073404 |
| H | 3.293575 | -5.256897 | -4.197813 |
| C | -0.311597 | 0.238322 | -6.444225 |
| C | 0.657293 | 2.480809 | -5.884215 |
| C | 1.772193 | 1.039777 | -7.574648 |
| C | -5.650632 | 2.972039 | -1.664204 |
| C | -3.856883 | 1.500842 | -2.400156 |
| H | -0.929375 | 0.708058 | -7.207222 |
| H | -0.871526 | 0.197616 | -5.512639 |
| H | -0.091069 | -0.780666 | -6.757405 |
| H | 0.196876 | 2.979948 | -6.734876 |
| H | 1.562079 | 3.022482 | -5.613407 |
| H | -0.038365 | 2.529402 | -5.051451 |
| H | 1.914562 | 0.033347 | -7.959912 |
| H | 2.744557 | 1.510687 | -7.444643 |
| H | 1.217873 | 1.602509 | -8.322933 |
| C | -4.303303 | 2.637660 | -1.723808 |
| C | 4.754936 | 0.132817 | 0.632217 |
| C | 3.844427 | -0.035631 | 1.677183 |
| C | 6.028327 | -0.420689 | 0.671818 |
| C | 4.232845 | -0.816766 | 2.765935 |
| C | 6.416753 | -1.154778 | 1.788173 |
| C | 5.510135 | -1.376281 | 2.817662 |
| H | -0.590076 | 7.433884 | 0.846331 |
| H | -1.941827 | 5.501602 | 0.066027 |
| H | -0.482046 | 5.826307 | -2.622870 |
| N | 0.837174 | 6.010982 | 0.143548 |
| H | 0.726626 | 5.495464 | 1.023727 |
| S | 2.340035 | 6.894734 | 0.247788 |
| O | 2.181141 | 7.815975 | 1.356556 |
| O | 2.603203 | 7.371794 | -1.092965 |
| C | 3.490020 | 5.634355 | 0.713239 |
| C | 3.630051 | 5.349893 | 2.072540 |
| C | 4.246261 | 4.998049 | -0.268012 |
| C | 4.515334 | 4.352008 | 2.457891 |
| H | 3.058861 | 5.908573 | 2.816481 |
| C | 5.153413 | 4.019592 | 0.123827 |
| H | 4.134224 | 5.269217 | -1.319999 |
| C | 5.256552 | 3.711568 | 1.473937 |
| H | 4.633100 | 4.063331 | 3.502309 |
| H | 5.761250 | 3.484933 | -0.605668 |
| N | 6.195567 | 2.652635 | 1.882432 |
| O | 7.033785 | 2.313951 | 1.076208 |
| O | 6.064295 | 2.184227 | 2.990589 |
| F | 3.434670 | -1.059008 | 3.782810 |
| F | 5.872367 | -2.100225 | 3.862947 |
| F | 7.637760 | -1.642467 | 1.867557 |
| F | 4.443291 | 0.859618 | -0.433660 |
| F | 6.877717 | -0.213138 | -0.316578 |
| F | -7.864898 | 2.482854 | -2.277932 |
| F | -6.041881 | 4.069140 | -1.034893 |
| F | -3.451832 | 3.452338 | -1.114172 |
| F | -4.496230 | -0.433826 | -3.625485 |
| F | -7.063831 | 0.206840 | -3.504181 |
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