| Title: | Hydroamination_S_initial_TS24_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490611 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS24_1 | |||
| C | 0.204747 | 4.631010 | -1.346395 |
| C | -1.067497 | 5.275152 | -1.832875 |
| C | -1.308521 | 6.617440 | -1.152446 |
| C | -0.041637 | 7.429603 | -1.366634 |
| H | -1.862862 | 4.551022 | -1.602787 |
| H | -2.185324 | 7.127963 | -1.581044 |
| H | 0.067006 | 7.720603 | -2.423115 |
| C | 1.224216 | 4.139263 | -2.294984 |
| C | 2.166438 | 3.176729 | -1.896346 |
| C | 1.324260 | 4.685118 | -3.591240 |
| C | 3.179727 | 2.781926 | -2.769462 |
| H | 2.129832 | 2.721951 | -0.902488 |
| C | 2.342834 | 4.298690 | -4.451725 |
| H | 0.603153 | 5.428626 | -3.939701 |
| C | 3.276149 | 3.343094 | -4.039314 |
| H | 3.897114 | 2.026813 | -2.444542 |
| H | 2.403708 | 4.736392 | -5.451985 |
| H | 4.075376 | 3.028696 | -4.716238 |
| C | 0.108934 | 4.014953 | 0.002260 |
| H | 1.070771 | 3.815915 | 0.494297 |
| H | -0.559699 | 4.576600 | 0.671100 |
| H | -5.609397 | -0.626042 | 5.233948 |
| C | -4.831114 | -1.014443 | 4.579242 |
| C | -3.667283 | -1.562378 | 5.414272 |
| H | -5.266399 | -1.790243 | 3.956765 |
| H | -4.492267 | -0.208033 | 3.934077 |
| C | -2.583391 | -2.122108 | 4.504472 |
| C | -3.160729 | -0.438786 | 6.323414 |
| C | -4.174547 | -2.708641 | 6.303691 |
| C | -2.189822 | 1.478433 | 3.181574 |
| C | -1.254501 | -1.719861 | 4.572151 |
| C | -2.899682 | -3.127081 | 3.592304 |
| H | -2.369368 | -0.793124 | 6.979798 |
| H | -3.978965 | -0.084001 | 6.947804 |
| H | -2.794759 | 0.402089 | 5.739731 |
| H | -4.938753 | -2.344349 | 6.987476 |
| H | -3.355584 | -3.121799 | 6.888949 |
| H | -4.603295 | -3.508014 | 5.705063 |
| C | -3.092919 | 2.138359 | 2.349422 |
| C | -1.241672 | 2.180230 | 3.893327 |
| H | -2.233786 | 0.408026 | 3.291148 |
| C | -0.272846 | -2.319451 | 3.803505 |
| H | -0.952278 | -0.932122 | 5.242377 |
| C | -1.926985 | -3.737332 | 2.828347 |
| H | -3.921318 | -3.459611 | 3.480457 |
| C | -4.164479 | 1.397332 | 1.669766 |
| C | -2.986286 | 3.521870 | 2.241857 |
| C | -1.151112 | 3.566768 | 3.816660 |
| H | -0.558283 | 1.623859 | 4.512511 |
| C | -0.590154 | -3.360928 | 2.938738 |
| H | 0.747352 | -1.982949 | 3.900450 |
| H | -2.210743 | -4.511661 | 2.130321 |
| C | -3.941429 | 0.085509 | 1.185340 |
| C | -5.434637 | 1.915604 | 1.557099 |
| C | -2.032697 | 4.220160 | 2.962873 |
| H | -3.650392 | 4.061818 | 1.582881 |
| C | -0.138113 | 4.285667 | 4.688569 |
| C | 0.441677 | -4.095157 | 2.193867 |
| O | -2.653464 | -0.449718 | 1.268935 |
| C | -4.953298 | -0.691345 | 0.660796 |
| H | -5.649103 | 2.896590 | 1.954585 |
| C | -6.478533 | 1.199074 | 0.941164 |
| H | -1.995379 | 5.293625 | 2.857000 |
| C | -0.065487 | 5.787837 | 4.397875 |
| C | -0.558024 | 4.108192 | 6.156886 |
| C | 1.246188 | 3.655914 | 4.475042 |
| C | 1.481640 | -3.420048 | 1.520874 |
| C | 0.418929 | -5.467581 | 2.111789 |
| P | -1.871604 | -0.559791 | -0.139853 |
| C | -6.239550 | -0.118873 | 0.469768 |
| C | -4.659552 | -2.107467 | 0.345649 |
| C | -7.766897 | 1.755693 | 0.785635 |
| H | 0.168412 | 5.991501 | 3.355750 |
| H | 0.704598 | 6.242835 | 5.019013 |
| H | -1.008239 | 6.272799 | 4.642102 |
| H | 0.157324 | 4.598415 | 6.814082 |
| H | -0.605011 | 3.056177 | 6.423569 |
| H | -1.539595 | 4.546522 | 6.326546 |
| H | 2.011187 | 4.263911 | 4.956029 |
| H | 1.466876 | 3.555574 | 3.414975 |
| H | 1.295324 | 2.657868 | 4.899031 |
| O | 1.535489 | -2.025313 | 1.568867 |
| C | 2.436638 | -4.066635 | 0.771758 |
| H | -0.356888 | -6.018004 | 2.624668 |
| C | 1.377815 | -6.184861 | 1.371260 |
| O | -2.951860 | -1.305329 | -1.084629 |
| N | -0.637775 | -1.469875 | 0.173193 |
| N | -1.664613 | 0.883571 | -0.796143 |
| C | -7.275903 | -0.798698 | -0.204538 |
| C | -5.352893 | -3.178806 | 0.975197 |
| C | -3.606737 | -2.387826 | -0.494121 |
| H | -7.946454 | 2.751960 | 1.162222 |
| C | -8.760489 | 1.058657 | 0.157720 |
| P | 0.911413 | -1.277626 | 0.276767 |
| C | 3.386780 | -3.258545 | -0.025075 |
| C | 2.403865 | -5.486770 | 0.678863 |
| C | 1.320268 | -7.591997 | 1.275677 |
| S | -1.975562 | 1.233680 | -2.305583 |
| H | -0.360593 | 3.022246 | -0.180703 |
| C | -8.506007 | -0.221202 | -0.358563 |
| H | -7.079750 | -1.782178 | -0.604156 |
| C | -6.410568 | -2.982420 | 1.888002 |
| C | -4.926846 | -4.507613 | 0.706124 |
| C | -3.149311 | -3.698870 | -0.748352 |
| H | -9.740440 | 1.494346 | 0.037211 |
| O | 1.497541 | -2.133379 | -0.964281 |
| N | 1.524959 | 0.196384 | 0.324046 |
| C | 2.876624 | -2.355329 | -0.934287 |
| C | 4.794813 | -3.426119 | 0.071417 |
| C | 3.310305 | -6.230071 | -0.106119 |
| H | 0.540586 | -8.112310 | 1.813272 |
| C | 2.221129 | -8.283498 | 0.516304 |
| O | -1.449933 | 2.565091 | -2.603872 |
| O | -1.669992 | 0.182996 | -3.259937 |
| H | -9.289042 | -0.747200 | -0.883064 |
| H | -6.734009 | -1.977889 | 2.112035 |
| C | -7.027362 | -4.045496 | 2.489328 |
| C | -5.593260 | -5.581104 | 1.335648 |
| C | -3.831762 | -4.732797 | -0.149880 |
| C | -1.973407 | -3.942915 | -1.593394 |
| S | 2.190223 | 0.907224 | 1.560169 |
| C | 3.691205 | -1.725111 | -1.907599 |
| C | 5.628970 | -2.770823 | -0.872150 |
| C | 5.393373 | -4.193954 | 1.092415 |
| C | 3.219984 | -7.593052 | -0.184973 |
| H | 4.083273 | -5.712326 | -0.651719 |
| H | 2.167233 | -9.359800 | 0.445758 |
| H | -7.832630 | -3.876671 | 3.189032 |
| C | -6.621101 | -5.357772 | 2.207602 |
| H | -5.266522 | -6.587737 | 1.117692 |
| H | -3.520808 | -5.751389 | -0.332916 |
| C | -1.762892 | -3.251483 | -2.781707 |
| C | -1.042247 | -4.913455 | -1.227722 |
| O | 1.507431 | 0.715359 | 2.826009 |
| O | 2.498609 | 2.296130 | 1.191443 |
| C | 5.044944 | -1.963882 | -1.868783 |
| C | 3.069119 | -0.968755 | -3.008061 |
| C | 7.025555 | -2.962571 | -0.796524 |
| C | 6.751856 | -4.341360 | 1.150121 |
| H | 4.759916 | -4.657907 | 1.833412 |
| H | 3.920534 | -8.145456 | -0.793822 |
| H | -7.121863 | -6.185155 | 2.688182 |
| C | -0.684924 | -3.554702 | -3.592431 |
| H | -2.448049 | -2.481618 | -3.097455 |
| C | 0.025002 | -5.214759 | -2.047586 |
| H | -1.148185 | -5.433896 | -0.286482 |
| H | 5.689874 | -1.505437 | -2.604082 |
| C | 3.462803 | -1.226173 | -4.320699 |
| C | 2.042797 | -0.054532 | -2.800889 |
| H | 7.653412 | -2.471175 | -1.524909 |
| C | 7.574222 | -3.735478 | 0.188034 |
| H | 7.200229 | -4.922628 | 1.941309 |
| C | 0.215245 | -4.559915 | -3.262861 |
| H | -0.570390 | -2.986168 | -4.499892 |
| H | 0.712631 | -5.985197 | -1.729627 |
| C | 2.807594 | -0.632323 | -5.380901 |
| H | 4.257647 | -1.932922 | -4.513554 |
| C | 1.395457 | 0.541000 | -3.868904 |
| H | 1.734994 | 0.204796 | -1.801503 |
| H | 8.643495 | -3.869653 | 0.243617 |
| C | 1.333470 | -5.002121 | -4.193531 |
| C | 1.740477 | 0.242304 | -5.180599 |
| H | 3.122353 | -0.885519 | -6.382979 |
| H | 0.590032 | 1.218522 | -3.645207 |
| C | -6.022779 | 0.819536 | -3.040236 |
| C | 1.047621 | -6.447157 | -4.631289 |
| C | 1.433997 | -4.127164 | -5.445603 |
| C | 2.678576 | -4.946534 | -3.461077 |
| C | 0.968700 | 0.781101 | -6.372981 |
| C | -6.557960 | 1.925656 | -2.391700 |
| C | -4.645524 | 0.585988 | -3.018472 |
| H | 1.821773 | -6.793756 | -5.313214 |
| H | 0.087663 | -6.503555 | -5.140264 |
| H | 1.019528 | -7.116252 | -3.775222 |
| H | 2.268201 | -4.465172 | -6.058504 |
| H | 1.607157 | -3.088518 | -5.176170 |
| H | 0.529102 | -4.195493 | -6.044816 |
| H | 2.693448 | -5.625145 | -2.613462 |
| H | 2.862185 | -3.939583 | -3.097720 |
| H | 3.486029 | -5.227008 | -4.135517 |
| C | -0.112704 | 1.782398 | -5.959831 |
| C | 1.926306 | 1.472565 | -7.353713 |
| C | 0.278600 | -0.405510 | -7.061117 |
| C | -5.718459 | 2.780084 | -1.682581 |
| C | -3.785879 | 1.449377 | -2.336293 |
| H | -0.649661 | 2.122176 | -6.844229 |
| H | 0.323151 | 2.648990 | -5.467490 |
| H | -0.825406 | 1.322668 | -5.280112 |
| H | 1.367559 | 1.888156 | -8.189897 |
| H | 2.660903 | 0.778519 | -7.752554 |
| H | 2.453886 | 2.282065 | -6.853726 |
| H | -0.415183 | -0.871262 | -6.365527 |
| H | 0.999951 | -1.152010 | -7.384563 |
| H | -0.278939 | -0.065346 | -7.931671 |
| C | -4.352060 | 2.527637 | -1.654648 |
| C | 4.760875 | 0.341238 | 0.680481 |
| C | 3.829111 | 0.136144 | 1.699752 |
| C | 6.051207 | -0.168416 | 0.749870 |
| C | 4.218188 | -0.631386 | 2.797674 |
| C | 6.435851 | -0.893522 | 1.873598 |
| C | 5.512751 | -1.146234 | 2.880746 |
| H | -0.011133 | 8.350878 | -0.763913 |
| H | -1.489000 | 6.493587 | -0.072407 |
| H | -1.075522 | 5.391948 | -2.924807 |
| N | 1.093217 | 6.533747 | -1.028478 |
| H | 1.800323 | 6.534250 | -1.766910 |
| S | 1.882141 | 7.056675 | 0.430094 |
| O | 0.844780 | 7.062935 | 1.440987 |
| O | 2.602300 | 8.264898 | 0.081501 |
| C | 3.052985 | 5.772088 | 0.766320 |
| C | 3.103862 | 5.302871 | 2.075574 |
| C | 3.965184 | 5.361571 | -0.208405 |
| C | 4.085184 | 4.380592 | 2.421398 |
| H | 2.374668 | 5.642853 | 2.812718 |
| C | 4.937973 | 4.432868 | 0.136895 |
| H | 3.932474 | 5.747827 | -1.230326 |
| C | 4.980574 | 3.969280 | 1.447370 |
| H | 4.141247 | 3.960148 | 3.425224 |
| H | 5.656613 | 4.062708 | -0.594037 |
| N | 6.007268 | 2.976228 | 1.809087 |
| O | 6.857585 | 2.730401 | 0.982161 |
| O | 5.930952 | 2.463626 | 2.902610 |
| F | 3.404809 | -0.903617 | 3.794607 |
| F | 5.873844 | -1.859224 | 3.934223 |
| F | 7.670018 | -1.342205 | 1.981205 |
| F | 4.451959 | 1.063138 | -0.390398 |
| F | 6.916803 | 0.065623 | -0.218662 |
| F | -7.851976 | 2.170809 | -2.456209 |
| F | -6.218401 | 3.832108 | -1.053770 |
| F | -3.601461 | 3.369094 | -0.954730 |
| F | -4.218465 | -0.469454 | -3.674276 |
| F | -6.822399 | -0.000584 | -3.700918 |
| Charge: |