| Title: | Hydroamination_R_initial_TS79_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490553 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS79_0 | |||
| C | -0.463769 | -4.284760 | 0.414849 |
| C | 0.031621 | -3.499460 | 1.563623 |
| C | 1.111200 | -4.223904 | 2.358028 |
| C | 2.316903 | -4.427870 | 1.434462 |
| H | -0.869662 | -3.294968 | 2.180559 |
| H | 1.396573 | -3.623115 | 3.235927 |
| H | 2.967769 | -3.537535 | 1.438175 |
| C | -1.023635 | -5.623711 | 0.624601 |
| C | -0.933910 | -6.605567 | -0.377165 |
| C | -1.727566 | -5.905693 | 1.809552 |
| C | -1.511045 | -7.854338 | -0.183570 |
| H | -0.350834 | -6.407419 | -1.280228 |
| C | -2.333032 | -7.146917 | 1.978471 |
| H | -1.855741 | -5.134832 | 2.572521 |
| C | -2.217511 | -8.124335 | 0.990400 |
| H | -1.408030 | -8.623177 | -0.953672 |
| H | -2.899929 | -7.349617 | 2.890791 |
| H | -2.682061 | -9.103949 | 1.134619 |
| C | -0.811790 | -3.572249 | -0.825634 |
| H | -1.025822 | -4.240256 | -1.671717 |
| H | -0.091467 | -2.786755 | -1.097462 |
| H | -3.765702 | 2.645015 | -5.792533 |
| C | -3.135822 | 2.763667 | -4.912710 |
| C | -1.974618 | 3.706395 | -5.239871 |
| H | -3.750546 | 3.165510 | -4.111699 |
| H | -2.772231 | 1.780231 | -4.624210 |
| C | -1.025418 | 3.889680 | -4.067392 |
| C | -1.206163 | 3.115529 | -6.430543 |
| C | -2.553353 | 5.077883 | -5.615224 |
| C | -2.074975 | -1.042503 | -3.252520 |
| C | -1.277822 | 3.370709 | -2.803979 |
| C | 0.151992 | 4.614713 | -4.239899 |
| H | -0.434941 | 3.792126 | -6.786363 |
| H | -1.888859 | 2.918080 | -7.254469 |
| H | -0.731493 | 2.180812 | -6.141351 |
| H | -3.241760 | 4.979715 | -6.452063 |
| H | -1.765775 | 5.771157 | -5.898599 |
| H | -3.092234 | 5.498911 | -4.768531 |
| C | -3.261368 | -1.506779 | -2.687246 |
| C | -1.266835 | -1.887472 | -3.982845 |
| H | -1.791055 | -0.008415 | -3.144177 |
| C | -0.381869 | 3.533851 | -1.763439 |
| H | -2.178785 | 2.815910 | -2.605126 |
| C | 1.055548 | 4.777027 | -3.209846 |
| H | 0.383814 | 5.053256 | -5.198430 |
| C | -4.202044 | -0.576916 | -2.046166 |
| C | -3.581782 | -2.850834 | -2.858125 |
| C | -1.592206 | -3.227473 | -4.181047 |
| H | -0.371642 | -1.475527 | -4.420399 |
| C | 0.809072 | 4.220814 | -1.957354 |
| H | -0.611876 | 3.114587 | -0.797162 |
| H | 1.975913 | 5.317396 | -3.382547 |
| C | -3.753199 | 0.523230 | -1.273442 |
| C | -5.551697 | -0.689868 | -2.291712 |
| C | -2.761473 | -3.692173 | -3.588696 |
| H | -4.481866 | -3.252181 | -2.416780 |
| C | -0.702623 | -4.089240 | -5.060726 |
| C | 1.815768 | 4.346990 | -0.890109 |
| O | -2.387573 | 0.630899 | -0.983981 |
| C | -4.616524 | 1.524865 | -0.873876 |
| H | -5.913087 | -1.493537 | -2.916012 |
| C | -6.484625 | 0.224776 | -1.769415 |
| H | -3.061425 | -4.722014 | -3.698268 |
| C | -1.172313 | -5.544261 | -5.138315 |
| C | -0.731811 | -3.497634 | -6.479472 |
| C | 0.737061 | -4.082946 | -4.526981 |
| C | 2.282543 | 3.195207 | -0.212400 |
| C | 2.370899 | 5.560999 | -0.572568 |
| P | -1.934323 | 0.547158 | 0.570640 |
| C | -6.016126 | 1.352379 | -1.047227 |
| C | -4.056135 | 2.779891 | -0.325258 |
| C | -7.873297 | 0.065544 | -1.963872 |
| H | -1.180269 | -6.005370 | -4.153482 |
| H | -0.485765 | -6.110570 | -5.763832 |
| H | -2.164648 | -5.616089 | -5.578054 |
| H | -0.146861 | -4.115994 | -7.157081 |
| H | -0.321802 | -2.491778 | -6.493204 |
| H | -1.754274 | -3.453882 | -6.849554 |
| H | 1.400363 | -4.527687 | -5.267402 |
| H | 0.808360 | -4.666811 | -3.612381 |
| H | 1.081418 | -3.075570 | -4.311023 |
| O | 1.732682 | 1.964200 | -0.584350 |
| C | 3.319121 | 3.244512 | 0.691331 |
| H | 2.028735 | 6.451197 | -1.080309 |
| C | 3.350417 | 5.683217 | 0.431900 |
| O | -3.048608 | 1.434334 | 1.327750 |
| N | -0.542346 | 1.265672 | 0.608444 |
| N | -2.083217 | -0.933119 | 1.147780 |
| C | -6.956933 | 2.244585 | -0.491758 |
| C | -4.255074 | 4.033552 | -0.969624 |
| C | -3.218573 | 2.703187 | 0.760077 |
| H | -8.221312 | -0.786704 | -2.528864 |
| C | -8.760320 | 0.957079 | -1.428524 |
| P | 0.987086 | 1.007572 | 0.482490 |
| C | 3.850483 | 2.011112 | 1.311295 |
| C | 3.838307 | 4.516107 | 1.075969 |
| C | 3.855436 | 6.943742 | 0.814813 |
| S | -2.964140 | -1.371957 | 2.390395 |
| H | -1.756803 | -3.050297 | -0.552622 |
| C | -8.297858 | 2.044840 | -0.672591 |
| H | -6.601514 | 3.079981 | 0.092078 |
| C | -5.062097 | 4.194940 | -2.114703 |
| C | -3.562613 | 5.164436 | -0.459486 |
| C | -2.485767 | 3.805087 | 1.252546 |
| H | -9.821344 | 0.821237 | -1.570855 |
| O | 1.614537 | 1.470664 | 1.898789 |
| N | 1.367020 | -0.468286 | 0.013423 |
| C | 2.983973 | 1.189205 | 1.990882 |
| C | 5.228608 | 1.663621 | 1.252110 |
| C | 4.788812 | 4.665693 | 2.107915 |
| H | 3.481820 | 7.822768 | 0.309894 |
| C | 4.785999 | 7.053637 | 1.809312 |
| O | -2.731493 | -2.795109 | 2.654183 |
| O | -2.885844 | -0.483174 | 3.535119 |
| H | -9.009877 | 2.724394 | -0.230091 |
| H | -5.581109 | 3.340161 | -2.520827 |
| C | -5.197546 | 5.418784 | -2.711195 |
| C | -3.730837 | 6.412620 | -1.096181 |
| C | -2.692779 | 5.019279 | 0.637777 |
| C | -1.489324 | 3.636354 | 2.317395 |
| S | 2.579363 | -1.205087 | -0.636931 |
| C | 3.415379 | 0.102671 | 2.787256 |
| C | 5.668526 | 0.520185 | 1.969610 |
| C | 6.152858 | 2.359774 | 0.446147 |
| C | 5.247363 | 5.903881 | 2.466112 |
| H | 5.145309 | 3.789189 | 2.625676 |
| H | 5.164129 | 8.022128 | 2.100766 |
| H | -5.819734 | 5.525580 | -3.587592 |
| C | -4.531004 | 6.539663 | -2.196110 |
| H | -3.205359 | 7.267942 | -0.697136 |
| H | -2.163213 | 5.891409 | 0.991678 |
| C | -1.698662 | 2.801520 | 3.410251 |
| C | -0.276401 | 4.320535 | 2.240113 |
| O | 2.040279 | -2.314367 | -1.453365 |
| O | 3.617331 | -1.594046 | 0.310191 |
| C | 4.756473 | -0.197756 | 2.766859 |
| C | 2.470021 | -0.586643 | 3.680870 |
| C | 7.019450 | 0.129211 | 1.862084 |
| C | 7.453126 | 1.945177 | 0.355319 |
| H | 5.815130 | 3.216468 | -0.119121 |
| H | 5.968223 | 6.001142 | 3.264103 |
| H | -4.650975 | 7.498339 | -2.678732 |
| C | -0.736065 | 2.674412 | 4.394421 |
| H | -2.619957 | 2.250630 | 3.513667 |
| C | 0.670192 | 4.199668 | 3.236071 |
| H | -0.065148 | 4.945018 | 1.382954 |
| H | 5.124490 | -1.035317 | 3.339993 |
| C | 2.860406 | -0.918903 | 4.977463 |
| C | 1.153210 | -0.858752 | 3.317406 |
| H | 7.346995 | -0.744299 | 2.406141 |
| C | 7.891643 | 0.821442 | 1.070037 |
| H | 8.144765 | 2.473363 | -0.282930 |
| C | 0.459946 | 3.380054 | 4.343119 |
| H | -0.949697 | 2.006722 | 5.212031 |
| H | 1.587548 | 4.762269 | 3.138939 |
| C | 1.969048 | -1.480494 | 5.875369 |
| H | 3.868121 | -0.703194 | 5.302178 |
| C | 0.263293 | -1.398095 | 4.223505 |
| H | 0.798503 | -0.654870 | 2.321656 |
| H | 8.917783 | 0.500862 | 0.976651 |
| C | 1.477077 | 3.346036 | 5.473116 |
| C | 0.643875 | -1.717170 | 5.524178 |
| H | 2.323874 | -1.708332 | 6.867834 |
| H | -0.754387 | -1.542238 | 3.900666 |
| C | -6.937133 | -0.451647 | 1.792937 |
| C | 1.404258 | 4.695659 | 6.204756 |
| C | 1.194124 | 2.224543 | 6.476959 |
| C | 2.894006 | 3.141527 | 4.924902 |
| C | -0.400687 | -2.271688 | 6.475470 |
| C | -7.323545 | -1.417176 | 0.871352 |
| C | -5.618367 | -0.404718 | 2.250737 |
| H | 2.109322 | 4.714119 | 7.033500 |
| H | 0.402983 | 4.858764 | 6.597848 |
| H | 1.642985 | 5.514101 | 5.529899 |
| H | 1.989024 | 2.191654 | 7.220218 |
| H | 1.156020 | 1.260991 | 5.974897 |
| H | 0.256431 | 2.393315 | 7.000906 |
| H | 3.199649 | 3.964633 | 4.285146 |
| H | 2.941383 | 2.221119 | 4.350569 |
| H | 3.604834 | 3.073972 | 5.746762 |
| C | 0.190426 | -2.657544 | 7.834744 |
| C | -1.474663 | -1.195496 | 6.690119 |
| C | -1.043554 | -3.519786 | 5.851476 |
| C | -6.378967 | -2.304559 | 0.361369 |
| C | -4.670057 | -1.314871 | 1.778775 |
| H | -0.593880 | -3.062212 | 8.470984 |
| H | 0.613358 | -1.791163 | 8.337744 |
| H | 0.961350 | -3.417405 | 7.724654 |
| H | -2.245282 | -1.567440 | 7.362382 |
| H | -1.943453 | -0.914941 | 5.750286 |
| H | -1.030076 | -0.307120 | 7.135008 |
| H | -0.281253 | -4.259282 | 5.610187 |
| H | -1.590381 | -3.270575 | 4.946322 |
| H | -1.742972 | -3.964613 | 6.556396 |
| C | -5.069041 | -2.252769 | 0.823035 |
| C | 4.682079 | 0.246003 | -1.811228 |
| C | 3.330930 | -0.101089 | -1.842219 |
| C | 5.196022 | 1.179923 | -2.711752 |
| C | 2.516212 | 0.464959 | -2.826618 |
| C | 4.362635 | 1.749829 | -3.668818 |
| C | 3.016471 | 1.393402 | -3.728953 |
| H | 2.900538 | -5.305116 | 1.748262 |
| H | 0.738110 | -5.194985 | 2.721771 |
| H | 0.379239 | -2.515978 | 1.212827 |
| N | 1.820063 | -4.649136 | 0.065951 |
| H | 1.827910 | -3.769526 | -0.488017 |
| S | 2.625889 | -5.783133 | -0.890104 |
| O | 1.800805 | -5.965800 | -2.071878 |
| O | 3.002022 | -6.897862 | -0.044116 |
| C | 4.082268 | -4.862972 | -1.363237 |
| C | 5.144636 | -4.768091 | -0.463932 |
| C | 4.051183 | -4.128223 | -2.546195 |
| C | 6.184887 | -3.886392 | -0.736122 |
| H | 5.152290 | -5.370500 | 0.447191 |
| C | 5.093994 | -3.251130 | -2.822992 |
| H | 3.203351 | -4.219580 | -3.226158 |
| C | 6.130844 | -3.135400 | -1.905078 |
| H | 7.026146 | -3.765369 | -0.053742 |
| H | 5.101977 | -2.646947 | -3.730487 |
| N | 7.212780 | -2.170499 | -2.181799 |
| O | 7.082820 | -1.453267 | -3.150430 |
| O | 8.157367 | -2.157271 | -1.428302 |
| F | 1.234040 | 0.165725 | -2.894354 |
| F | 2.231107 | 1.929250 | -4.646152 |
| F | 4.846705 | 2.626354 | -4.525129 |
| F | 5.529017 | -0.286614 | -0.953835 |
| F | 6.471343 | 1.509689 | -2.674776 |
| F | -8.579488 | -1.494276 | 0.478641 |
| F | -6.738371 | -3.205922 | -0.537913 |
| F | -4.210524 | -3.122793 | 0.317047 |
| F | -5.331340 | 0.523262 | 3.134938 |
| F | -7.831279 | 0.401964 | 2.261229 |
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