| Title: | Hydroamination_R_initial_TS39_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490544 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS39_0 | |||
| C | 0.507664 | 4.183390 | -1.062718 |
| C | 0.906970 | 3.172583 | -2.064853 |
| C | 2.107947 | 3.494128 | -2.936756 |
| C | 3.354181 | 3.561916 | -2.039525 |
| H | -0.023102 | 3.106783 | -2.671781 |
| H | 2.225717 | 2.697130 | -3.688292 |
| H | 3.792571 | 2.557722 | -1.929088 |
| C | 0.247457 | 5.579287 | -1.434038 |
| C | -1.080727 | 6.015618 | -1.253057 |
| C | 1.186058 | 6.459559 | -1.996106 |
| C | -1.461500 | 7.287295 | -1.667460 |
| H | -1.828359 | 5.331164 | -0.847328 |
| C | 0.803802 | 7.744662 | -2.365521 |
| H | 2.236509 | 6.180164 | -2.071490 |
| C | -0.520333 | 8.157252 | -2.216558 |
| H | -2.502063 | 7.600928 | -1.550503 |
| H | 1.554479 | 8.431041 | -2.765296 |
| H | -0.817039 | 9.165212 | -2.519807 |
| C | -0.040934 | 3.696193 | 0.208391 |
| H | -0.360429 | 4.495056 | 0.889402 |
| H | 0.688097 | 3.036481 | 0.708661 |
| H | -5.395495 | -0.304712 | 5.519577 |
| C | -4.700523 | -0.739763 | 4.803574 |
| C | -3.517948 | -1.379885 | 5.539896 |
| H | -5.237380 | -1.473985 | 4.211186 |
| H | -4.352559 | 0.048153 | 4.140974 |
| C | -2.554411 | -2.003782 | 4.541552 |
| C | -2.859334 | -0.302729 | 6.406740 |
| C | -4.032936 | -2.495390 | 6.462755 |
| C | -1.962519 | 1.683828 | 3.165136 |
| C | -1.200749 | -1.691123 | 4.505693 |
| C | -3.008655 | -2.974531 | 3.650628 |
| H | -2.048733 | -0.718258 | 7.000609 |
| H | -3.597948 | 0.109801 | 7.091754 |
| H | -2.476535 | 0.511072 | 5.795586 |
| H | -4.711088 | -2.083837 | 7.207590 |
| H | -3.201499 | -2.971676 | 6.978173 |
| H | -4.565064 | -3.256286 | 5.897832 |
| C | -3.000295 | 2.348275 | 2.511990 |
| C | -0.909253 | 2.384131 | 3.714818 |
| H | -1.978948 | 0.611071 | 3.264994 |
| C | -0.328602 | -2.341368 | 3.652396 |
| H | -0.791623 | -0.936142 | 5.156324 |
| C | -2.146042 | -3.629599 | 2.795572 |
| H | -4.054518 | -3.242815 | 3.625111 |
| C | -4.156920 | 1.620989 | 1.968914 |
| C | -2.931426 | 3.736986 | 2.433395 |
| C | -0.842821 | 3.774393 | 3.655555 |
| H | -0.124430 | 1.818911 | 4.190702 |
| C | -0.784269 | -3.337495 | 2.795128 |
| H | 0.716328 | -2.078567 | 3.676123 |
| H | -2.536907 | -4.371954 | 2.114493 |
| C | -4.010564 | 0.333443 | 1.397478 |
| C | -5.428913 | 2.143011 | 2.048499 |
| C | -1.876681 | 4.432669 | 2.997796 |
| H | -3.704284 | 4.285727 | 1.916785 |
| C | 0.306521 | 4.493936 | 4.339867 |
| C | 0.144194 | -4.096371 | 1.945728 |
| O | -2.728902 | -0.221680 | 1.311612 |
| C | -5.084988 | -0.405795 | 0.946625 |
| H | -5.584868 | 3.099706 | 2.524101 |
| C | -6.547226 | 1.464850 | 1.528475 |
| H | -1.878639 | 5.508683 | 2.919111 |
| C | 0.221105 | 6.016818 | 4.207226 |
| C | 0.260247 | 4.137704 | 5.834925 |
| C | 1.645777 | 4.036363 | 3.742924 |
| C | 1.166636 | -3.437863 | 1.229372 |
| C | 0.056835 | -5.462019 | 1.814440 |
| P | -2.107925 | -0.266285 | -0.176203 |
| C | -6.378533 | 0.182510 | 0.942976 |
| C | -4.853465 | -1.805620 | 0.524038 |
| C | -7.841263 | 2.029074 | 1.574047 |
| H | 0.268651 | 6.322299 | 3.164610 |
| H | 1.067156 | 6.469194 | 4.719835 |
| H | -0.691345 | 6.402098 | 4.657770 |
| H | 1.022294 | 4.693651 | 6.377196 |
| H | 0.436913 | 3.077285 | 5.988142 |
| H | -0.712294 | 4.388348 | 6.254741 |
| H | 2.458307 | 4.349778 | 4.397059 |
| H | 1.804202 | 4.491223 | 2.767208 |
| H | 1.687128 | 2.956693 | 3.625527 |
| O | 1.264138 | -2.047698 | 1.317441 |
| C | 2.067441 | -4.094203 | 0.423961 |
| H | -0.708947 | -6.000793 | 2.353862 |
| C | 0.939937 | -6.186694 | 0.990158 |
| O | -3.280245 | -0.961933 | -1.039317 |
| N | -0.857036 | -1.194329 | -0.043145 |
| N | -1.960744 | 1.206649 | -0.782596 |
| C | -7.494576 | -0.447451 | 0.351746 |
| C | -5.512155 | -2.897859 | 1.157321 |
| C | -3.895074 | -2.060980 | -0.429915 |
| H | -7.965187 | 2.996333 | 2.038007 |
| C | -8.909963 | 1.376052 | 1.027962 |
| P | 0.695263 | -1.207275 | 0.061250 |
| C | 3.038098 | -3.298095 | -0.362563 |
| C | 1.964517 | -5.505961 | 0.278341 |
| C | 0.812707 | -7.583982 | 0.836109 |
| S | -2.514366 | 1.709179 | -2.180448 |
| H | -0.890100 | 3.017786 | -0.043470 |
| C | -8.730186 | 0.136998 | 0.393464 |
| H | -7.357084 | -1.398975 | -0.139313 |
| C | -6.471979 | -2.735737 | 2.178837 |
| C | -5.153692 | -4.217549 | 0.771238 |
| C | -3.487091 | -3.364473 | -0.785246 |
| H | -9.894436 | 1.816577 | 1.061925 |
| O | 1.172128 | -2.083662 | -1.210005 |
| N | 1.487673 | 0.189487 | 0.155945 |
| C | 2.545798 | -2.344858 | -1.226738 |
| C | 4.441649 | -3.506456 | -0.287322 |
| C | 2.798491 | -6.251171 | -0.581346 |
| H | 0.036139 | -8.093597 | 1.388034 |
| C | 1.643536 | -8.278989 | 0.003343 |
| O | -2.094075 | 3.099640 | -2.372759 |
| O | -2.254630 | 0.802057 | -3.286151 |
| H | -9.575387 | -0.350770 | -0.067439 |
| H | -6.742651 | -1.741186 | 2.496374 |
| C | -7.063007 | -3.819207 | 2.769328 |
| C | -5.792140 | -5.312727 | 1.392714 |
| C | -4.142957 | -4.416267 | -0.188015 |
| C | -2.377930 | -3.593942 | -1.720158 |
| S | 2.220651 | 0.734052 | 1.437288 |
| C | 3.363327 | -1.671896 | -2.169355 |
| C | 5.285281 | -2.794291 | -1.181020 |
| C | 5.027960 | -4.366082 | 0.665212 |
| C | 2.639947 | -7.603397 | -0.715892 |
| H | 3.566797 | -5.741521 | -1.141723 |
| H | 1.535724 | -9.347262 | -0.111430 |
| H | -7.793125 | -3.674770 | 3.551965 |
| C | -6.727712 | -5.120734 | 2.369305 |
| H | -5.517685 | -6.310797 | 1.082833 |
| H | -3.873981 | -5.428915 | -0.451931 |
| C | -2.218759 | -2.856671 | -2.888480 |
| C | -1.454922 | -4.604256 | -1.453678 |
| O | 1.536308 | 0.525524 | 2.698425 |
| O | 2.618707 | 2.129182 | 1.170255 |
| C | 4.716691 | -1.915859 | -2.124775 |
| C | 2.742336 | -0.891137 | -3.253328 |
| C | 6.678937 | -3.013490 | -1.121812 |
| C | 6.383347 | -4.547382 | 0.701877 |
| H | 4.388366 | -4.878423 | 1.367905 |
| H | 3.283416 | -8.158513 | -1.382329 |
| H | -7.208107 | -5.964196 | 2.842384 |
| C | -1.201587 | -3.155219 | -3.776833 |
| H | -2.901483 | -2.057745 | -3.129849 |
| C | -0.450929 | -4.901133 | -2.350678 |
| H | -1.519070 | -5.161282 | -0.529774 |
| H | 5.373920 | -1.418093 | -2.822720 |
| C | 3.210696 | -1.034553 | -4.558500 |
| C | 1.612500 | -0.100607 | -3.056163 |
| H | 7.315320 | -2.479302 | -1.812010 |
| C | 7.215070 | -3.878137 | -0.208876 |
| H | 6.822097 | -5.204098 | 1.437153 |
| C | -0.315492 | -4.200272 | -3.547302 |
| H | -1.126547 | -2.552659 | -4.666289 |
| H | 0.228591 | -5.705712 | -2.109506 |
| C | 2.550416 | -0.449392 | -5.624931 |
| H | 4.077627 | -1.649698 | -4.751943 |
| C | 0.938152 | 0.449614 | -4.126873 |
| H | 1.240309 | 0.081531 | -2.062512 |
| H | 8.281396 | -4.037845 | -0.170106 |
| C | 0.723602 | -4.641903 | -4.565816 |
| C | 1.378823 | 0.276605 | -5.436796 |
| H | 2.949501 | -0.603535 | -6.614623 |
| H | 0.022902 | 0.982255 | -3.924895 |
| C | -6.579360 | 1.142037 | -2.508437 |
| C | 0.342610 | -6.048975 | -5.052305 |
| C | 0.788249 | -3.710638 | -5.778959 |
| C | 2.113402 | -4.683776 | -3.920802 |
| C | 0.551569 | 0.854430 | -6.571202 |
| C | -7.085200 | 2.216321 | -1.785776 |
| C | -5.200455 | 0.954429 | -2.617378 |
| H | 1.054950 | -6.394561 | -5.798904 |
| H | -0.649072 | -6.037278 | -5.499620 |
| H | 0.336681 | -6.758283 | -4.228790 |
| H | 1.569239 | -4.050735 | -6.457085 |
| H | 1.022886 | -2.694539 | -5.472469 |
| H | -0.152779 | -3.714411 | -6.324156 |
| H | 2.148458 | -5.396771 | -3.102330 |
| H | 2.372661 | -3.702921 | -3.533502 |
| H | 2.859917 | -4.975304 | -4.657636 |
| C | -0.827755 | 0.179403 | -6.554629 |
| C | 0.382046 | 2.366084 | -6.358360 |
| C | 1.194158 | 0.627108 | -7.942537 |
| C | -6.212807 | 3.076045 | -1.124890 |
| C | -4.311531 | 1.826658 | -1.984390 |
| H | -1.456974 | 0.600829 | -7.335970 |
| H | -1.325649 | 0.318149 | -5.598152 |
| H | -0.722866 | -0.887986 | -6.738726 |
| H | -0.153806 | 2.799377 | -7.200112 |
| H | 1.353301 | 2.852469 | -6.283211 |
| H | -0.185096 | 2.572778 | -5.455308 |
| H | 1.298992 | -0.434360 | -8.154137 |
| H | 2.171859 | 1.100877 | -8.000590 |
| H | 0.563330 | 1.060636 | -8.715633 |
| C | -4.840598 | 2.873432 | -1.224909 |
| C | 4.824463 | 0.185457 | 0.632528 |
| C | 3.807242 | -0.133782 | 1.535912 |
| C | 6.087154 | -0.383932 | 0.729456 |
| C | 4.085766 | -1.079638 | 2.526680 |
| C | 6.359077 | -1.302705 | 1.738361 |
| C | 5.348468 | -1.668303 | 2.618806 |
| H | 4.113509 | 4.228223 | -2.475381 |
| H | 1.958466 | 4.438066 | -3.484326 |
| H | 1.023331 | 2.195564 | -1.567082 |
| N | 2.964151 | 4.065547 | -0.722209 |
| H | 2.767995 | 3.302033 | -0.047744 |
| S | 3.901046 | 5.213654 | 0.049571 |
| O | 3.118592 | 5.675546 | 1.176142 |
| O | 4.396372 | 6.124464 | -0.971331 |
| C | 5.283581 | 4.265776 | 0.669163 |
| C | 6.434466 | 4.159576 | -0.110449 |
| C | 5.142412 | 3.583417 | 1.877404 |
| C | 7.468481 | 3.332705 | 0.317394 |
| H | 6.519813 | 4.726054 | -1.040472 |
| C | 6.170928 | 2.748164 | 2.300697 |
| H | 4.228342 | 3.685203 | 2.464343 |
| C | 7.309942 | 2.635764 | 1.509670 |
| H | 8.386898 | 3.217831 | -0.258890 |
| H | 6.096128 | 2.181808 | 3.229845 |
| N | 8.389863 | 1.731870 | 1.949017 |
| O | 8.138637 | 0.968936 | 2.857796 |
| O | 9.451257 | 1.808276 | 1.376993 |
| F | 3.194522 | -1.454037 | 3.415534 |
| F | 5.594220 | -2.553745 | 3.567340 |
| F | 7.560156 | -1.819322 | 1.856144 |
| F | 4.634352 | 1.065315 | -0.339203 |
| F | 7.048572 | -0.014693 | -0.103646 |
| F | -8.385697 | 2.421465 | -1.728572 |
| F | -6.687443 | 4.094912 | -0.427855 |
| F | -4.059046 | 3.718071 | -0.574476 |
| F | -4.796508 | -0.064231 | -3.341488 |
| F | -7.410333 | 0.315388 | -3.120017 |
| Charge: |