| Title: | Hydroamination_S_second_TS162 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490674 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS162 | |||
| C | 0.219067 | 4.515635 | -1.099643 |
| C | -0.944699 | 5.285110 | -1.653857 |
| C | -1.574224 | 6.167262 | -0.586507 |
| C | -0.430676 | 6.971851 | 0.020836 |
| H | -1.631387 | 4.502590 | -2.026054 |
| H | -2.327644 | 6.844074 | -1.019175 |
| H | -0.091716 | 7.744666 | -0.687687 |
| C | 1.382836 | 4.270631 | -1.971871 |
| C | 2.085144 | 3.056428 | -1.881228 |
| C | 1.792462 | 5.222502 | -2.924654 |
| C | 3.180675 | 2.817947 | -2.704956 |
| H | 1.792793 | 2.281210 | -1.171617 |
| C | 2.891515 | 4.983389 | -3.739699 |
| H | 1.285122 | 6.184660 | -3.004190 |
| C | 3.590746 | 3.778560 | -3.626559 |
| H | 3.713579 | 1.871423 | -2.612018 |
| H | 3.207220 | 5.742161 | -4.460379 |
| H | 4.463076 | 3.592035 | -4.259909 |
| C | -0.094082 | 3.506740 | -0.051431 |
| H | 0.790853 | 3.210915 | 0.532961 |
| H | -0.913896 | 3.820076 | 0.612345 |
| H | -5.697724 | -0.048655 | 5.174051 |
| C | -4.940562 | -0.511860 | 4.543795 |
| C | -3.779792 | -1.021366 | 5.407392 |
| H | -5.408480 | -1.322113 | 3.993060 |
| H | -4.588323 | 0.228551 | 3.830593 |
| C | -2.717655 | -1.676838 | 4.536846 |
| C | -3.238114 | 0.159006 | 6.219133 |
| C | -4.302578 | -2.083455 | 6.387384 |
| C | -2.220149 | 1.670063 | 2.929587 |
| C | -3.073664 | -2.715673 | 3.679189 |
| C | -1.372032 | -1.331368 | 4.593221 |
| H | -2.457486 | -0.161806 | 6.904683 |
| H | -4.044085 | 0.590478 | 6.810199 |
| H | -2.846593 | 0.934740 | 5.565497 |
| H | -5.056272 | -1.652500 | 7.043462 |
| H | -3.487965 | -2.464325 | 6.999831 |
| H | -4.748086 | -2.919536 | 5.854619 |
| C | -3.183598 | 2.301088 | 2.143037 |
| C | -1.253724 | 2.396787 | 3.589582 |
| H | -2.225726 | 0.600472 | 3.047505 |
| C | -2.125189 | -3.406988 | 2.955124 |
| H | -4.107771 | -3.011075 | 3.580166 |
| C | -0.413449 | -2.013716 | 3.864998 |
| H | -1.039177 | -0.523593 | 5.224060 |
| C | -4.241355 | 1.524084 | 1.479984 |
| C | -3.141869 | 3.690551 | 2.062455 |
| C | -1.211437 | 3.786355 | 3.522053 |
| H | -0.519110 | 1.853689 | 4.160039 |
| C | -0.773306 | -3.084636 | 3.054853 |
| H | -2.439212 | -4.204870 | 2.297676 |
| H | 0.620272 | -1.717364 | 3.950008 |
| C | -3.991952 | 0.206792 | 1.018430 |
| C | -5.523733 | 2.010601 | 1.363489 |
| C | -2.178409 | 4.416774 | 2.745917 |
| H | -3.864416 | 4.214997 | 1.453648 |
| C | -0.154005 | 4.523919 | 4.324505 |
| C | 0.222884 | -3.911610 | 2.360641 |
| O | -2.701292 | -0.309449 | 1.120393 |
| C | -4.992111 | -0.604843 | 0.525924 |
| H | -5.763965 | 2.990297 | 1.748875 |
| C | -6.553716 | 1.260814 | 0.763707 |
| H | -2.203371 | 5.494220 | 2.670897 |
| C | 1.232215 | 3.967805 | 3.971866 |
| C | -0.156635 | 6.037179 | 4.083021 |
| C | -0.436024 | 4.283230 | 5.815952 |
| C | 1.303594 | -3.337823 | 1.657475 |
| C | 0.118974 | -5.282748 | 2.361432 |
| P | -1.896205 | -0.515363 | -0.265475 |
| C | -6.289723 | -0.062610 | 0.322831 |
| C | -4.685929 | -2.032599 | 0.283549 |
| C | -7.853495 | 1.787604 | 0.600918 |
| H | 1.995364 | 4.483615 | 4.551498 |
| H | 1.447843 | 4.088186 | 2.911099 |
| H | 1.308539 | 2.905285 | 4.179855 |
| H | 0.615915 | 6.504194 | 4.690613 |
| H | -1.109665 | 6.477214 | 4.368151 |
| H | 0.050457 | 6.284776 | 3.043153 |
| H | -0.386617 | 3.224740 | 6.052409 |
| H | -1.427899 | 4.646629 | 6.077587 |
| H | 0.295833 | 4.806126 | 6.427791 |
| O | 1.444250 | -1.947121 | 1.637912 |
| C | 2.214616 | -4.084410 | 0.947606 |
| H | -0.686823 | -5.754157 | 2.905776 |
| C | 1.028983 | -6.098786 | 1.663314 |
| O | -2.956537 | -1.324526 | -1.180623 |
| N | -0.667428 | -1.385705 | 0.152135 |
| N | -1.672250 | 0.871590 | -1.020051 |
| C | -7.315285 | -0.781156 | -0.327076 |
| C | -5.380493 | -3.065842 | 0.974783 |
| C | -3.631298 | -2.363323 | -0.535582 |
| H | -8.051486 | 2.789464 | 0.952388 |
| C | -8.835342 | 1.054882 | -0.004565 |
| P | 0.883716 | -1.230649 | 0.299762 |
| C | 3.227683 | -3.404302 | 0.110265 |
| C | 2.088870 | -5.503478 | 0.928219 |
| C | 0.884616 | -7.502897 | 1.648665 |
| S | -2.008349 | 1.204800 | -2.528800 |
| H | -0.461721 | 2.596897 | -0.568413 |
| C | -8.557574 | -0.232555 | -0.488950 |
| H | -7.101014 | -1.770679 | -0.701581 |
| C | -6.426355 | -2.814585 | 1.887921 |
| C | -4.965132 | -4.410051 | 0.775859 |
| C | -3.188325 | -3.690412 | -0.722908 |
| H | -9.824158 | 1.467793 | -0.131632 |
| O | 1.453896 | -2.164783 | -0.884857 |
| N | 1.540080 | 0.225905 | 0.294788 |
| C | 2.800877 | -2.522975 | -0.861980 |
| C | 4.612306 | -3.699995 | 0.225041 |
| C | 2.934244 | -6.343889 | 0.173225 |
| H | 0.080714 | -7.942841 | 2.221268 |
| C | 1.732136 | -8.289687 | 0.921649 |
| O | -1.501045 | 2.539286 | -2.840026 |
| O | -1.694377 | 0.148054 | -3.473115 |
| H | -9.332285 | -0.787460 | -0.995512 |
| H | -6.736468 | -1.797193 | 2.068306 |
| C | -7.046076 | -3.839848 | 2.548710 |
| C | -5.634858 | -5.444528 | 1.464310 |
| C | -3.875768 | -4.687844 | -0.071945 |
| C | -2.023513 | -3.992560 | -1.565092 |
| S | 2.271666 | 0.921992 | 1.511986 |
| C | 3.660503 | -2.051990 | -1.890384 |
| C | 5.494430 | -3.214435 | -0.774337 |
| C | 5.142660 | -4.432788 | 1.307349 |
| C | 2.759400 | -7.700827 | 0.170534 |
| H | 3.726612 | -5.906882 | -0.413415 |
| H | 1.612794 | -9.362933 | 0.912775 |
| H | -7.841872 | -3.627885 | 3.247558 |
| C | -6.654748 | -5.168563 | 2.330283 |
| H | -5.316387 | -6.463333 | 1.296742 |
| H | -3.572199 | -5.716404 | -0.204488 |
| C | -1.085264 | -4.931700 | -1.142080 |
| C | -1.840991 | -3.399676 | -2.809854 |
| O | 1.589032 | 0.791360 | 2.788100 |
| O | 2.649747 | 2.284826 | 1.119673 |
| C | 4.981584 | -2.442724 | -1.833513 |
| C | 3.154913 | -1.238362 | -3.007451 |
| C | 6.866846 | -3.534452 | -0.686264 |
| C | 6.481321 | -4.704359 | 1.375380 |
| H | 4.474912 | -4.767011 | 2.087207 |
| H | 3.414584 | -8.327286 | -0.416794 |
| H | -7.158822 | -5.965822 | 2.855984 |
| C | -0.032063 | -5.295418 | -1.955226 |
| H | -1.175563 | -5.377411 | -0.161784 |
| C | -0.781531 | -3.771131 | -3.617743 |
| H | -2.536093 | -2.657180 | -3.168489 |
| H | 5.660804 | -2.159375 | -2.622759 |
| C | 3.999929 | -0.373394 | -3.701469 |
| C | 1.830716 | -1.318584 | -3.442396 |
| H | 7.531559 | -3.171163 | -1.455870 |
| C | 7.348342 | -4.266457 | 0.362363 |
| H | 6.880011 | -5.254573 | 2.213935 |
| C | 0.133802 | -4.739938 | -3.222399 |
| H | 0.661325 | -6.038661 | -1.590324 |
| H | -0.692053 | -3.289236 | -4.577156 |
| C | 3.538280 | 0.385180 | -4.763457 |
| H | 5.032512 | -0.268548 | -3.400443 |
| C | 1.366073 | -0.522861 | -4.468224 |
| H | 1.141515 | -2.008127 | -2.987333 |
| H | 8.400389 | -4.497197 | 0.428539 |
| C | 1.238346 | -5.251091 | -4.134734 |
| C | 2.204526 | 0.351984 | -5.152868 |
| H | 4.242340 | 1.024352 | -5.272433 |
| H | 0.317782 | -0.585029 | -4.711601 |
| C | -6.062004 | 0.750960 | -3.180865 |
| C | 0.904135 | -6.705428 | -4.502306 |
| C | 1.362322 | -4.438711 | -5.427029 |
| C | 2.591380 | -5.205775 | -3.414985 |
| C | 1.626880 | 1.219191 | -6.256287 |
| C | -6.587932 | 1.877815 | -2.560965 |
| C | -4.684445 | 0.519502 | -3.170122 |
| H | 1.666118 | -7.110921 | -5.164933 |
| H | -0.057226 | -6.754940 | -5.009435 |
| H | 0.853203 | -7.329202 | -3.613418 |
| H | 2.184735 | -4.831082 | -6.022665 |
| H | 1.569566 | -3.393334 | -5.210678 |
| H | 0.456490 | -4.508623 | -6.024335 |
| H | 2.594131 | -5.840832 | -2.534236 |
| H | 2.820197 | -4.189453 | -3.107388 |
| H | 3.379968 | -5.549326 | -4.082055 |
| C | 0.934338 | 0.324628 | -7.294343 |
| C | 0.600041 | 2.173519 | -5.629401 |
| C | 2.692018 | 2.051065 | -6.976488 |
| C | -5.740190 | 2.753302 | -1.887549 |
| C | -3.817748 | 1.406398 | -2.529479 |
| H | 0.567378 | 0.927440 | -8.122626 |
| H | 0.090006 | -0.197783 | -6.856001 |
| H | 1.632753 | -0.412377 | -7.686718 |
| H | 0.123025 | 2.770263 | -6.404605 |
| H | 1.085974 | 2.845766 | -4.925422 |
| H | -0.169270 | 1.632889 | -5.085143 |
| H | 3.447688 | 1.412115 | -7.428530 |
| H | 3.170838 | 2.746486 | -6.291715 |
| H | 2.223880 | 2.631644 | -7.768932 |
| C | -4.372537 | 2.506622 | -1.872115 |
| C | 4.757593 | 0.143714 | 0.574941 |
| C | 3.857570 | 0.052207 | 1.638811 |
| C | 6.011454 | -0.452170 | 0.623826 |
| C | 4.236682 | -0.687512 | 2.759538 |
| C | 6.391246 | -1.147323 | 1.767661 |
| C | 5.494950 | -1.287107 | 2.820383 |
| H | -0.699342 | 7.468860 | 0.966261 |
| H | -2.085174 | 5.564048 | 0.179864 |
| H | -0.647675 | 5.892137 | -2.521063 |
| N | 0.706224 | 6.044323 | 0.220686 |
| H | 0.604511 | 5.524020 | 1.099404 |
| S | 2.211748 | 6.937731 | 0.338325 |
| O | 2.048622 | 7.813655 | 1.482618 |
| O | 2.449916 | 7.468875 | -0.986407 |
| C | 3.392244 | 5.685058 | 0.743123 |
| C | 3.603792 | 5.397397 | 2.092708 |
| C | 4.109529 | 5.064815 | -0.276422 |
| C | 4.518409 | 4.407556 | 2.428126 |
| H | 3.066945 | 5.949932 | 2.865974 |
| C | 5.043254 | 4.093113 | 0.063897 |
| H | 3.947860 | 5.342832 | -1.319476 |
| C | 5.214016 | 3.777059 | 1.404684 |
| H | 4.692506 | 4.117163 | 3.464237 |
| H | 5.617538 | 3.567107 | -0.698172 |
| N | 6.171676 | 2.714201 | 1.756222 |
| O | 6.948060 | 2.359936 | 0.896333 |
| O | 6.114809 | 2.256022 | 2.874977 |
| F | 3.446337 | -0.852897 | 3.797900 |
| F | 5.849909 | -1.971608 | 3.894570 |
| F | 7.596232 | -1.672964 | 1.852688 |
| F | 4.454129 | 0.831265 | -0.517495 |
| F | 6.852404 | -0.322824 | -0.385206 |
| F | -7.882744 | 2.120737 | -2.615262 |
| F | -6.235109 | 3.821659 | -1.282419 |
| F | -3.612747 | 3.369299 | -1.210005 |
| F | -4.260923 | -0.557323 | -3.792965 |
| F | -6.870233 | -0.090482 | -3.802922 |
| Charge: |