| Title: | Hydroamination_R_second_TS171 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490606 |
| Program: | GRRM 25 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS171 | |||
| C | -0.163045 | 4.361906 | 0.571530 |
| C | 0.720233 | 4.227941 | 1.774498 |
| C | -0.059138 | 4.090292 | 3.096081 |
| C | -1.172583 | 3.078246 | 2.880019 |
| H | 1.404045 | 5.089860 | 1.832873 |
| H | 0.634643 | 3.742524 | 3.874088 |
| H | -0.756204 | 2.140856 | 2.484248 |
| C | -0.707659 | 5.635719 | 0.142644 |
| C | -1.696323 | 5.677584 | -0.862902 |
| C | -0.315494 | 6.842151 | 0.753338 |
| C | -2.263016 | 6.886641 | -1.242778 |
| H | -2.075413 | 4.748466 | -1.296179 |
| C | -0.875876 | 8.050055 | 0.362763 |
| H | 0.436904 | 6.840658 | 1.543492 |
| C | -1.853028 | 8.073475 | -0.632987 |
| H | -3.037153 | 6.905371 | -2.014834 |
| H | -0.559393 | 8.978541 | 0.844112 |
| H | -2.301134 | 9.024505 | -0.934032 |
| C | -0.130831 | 3.207949 | -0.339221 |
| H | -0.827554 | 3.235115 | -1.183623 |
| H | -0.200630 | 2.250135 | 0.201410 |
| H | 5.442544 | 1.402488 | -5.250636 |
| C | 4.743848 | 0.765290 | -4.711402 |
| C | 3.541275 | 0.431798 | -5.603819 |
| H | 5.270429 | -0.135996 | -4.412802 |
| H | 4.426622 | 1.288893 | -3.812743 |
| C | 2.520163 | -0.392883 | -4.833705 |
| C | 2.963980 | 1.741385 | -6.147218 |
| C | 4.016524 | -0.411461 | -6.797835 |
| C | 2.499375 | 2.982351 | -2.477085 |
| C | 1.172778 | -0.061160 | -4.751374 |
| C | 2.920214 | -1.584361 | -4.231806 |
| H | 2.138957 | 1.552387 | -6.829822 |
| H | 3.736472 | 2.276967 | -6.696465 |
| H | 2.623108 | 2.380633 | -5.338143 |
| H | 4.746062 | 0.144074 | -7.383767 |
| H | 3.175160 | -0.662096 | -7.440458 |
| H | 4.477738 | -1.337099 | -6.463854 |
| C | 3.276201 | 3.235737 | -1.344270 |
| C | 1.837054 | 4.010987 | -3.119341 |
| H | 2.443474 | 1.982784 | -2.877180 |
| C | 0.247695 | -0.908423 | -4.164788 |
| H | 0.808453 | 0.864929 | -5.166048 |
| C | 2.007996 | -2.433028 | -3.643051 |
| H | 3.960748 | -1.873445 | -4.234590 |
| C | 4.218495 | 2.229503 | -0.836503 |
| C | 3.250809 | 4.527392 | -0.819461 |
| C | 1.898080 | 5.324275 | -2.660673 |
| H | 1.281804 | 3.779331 | -4.013899 |
| C | 0.646583 | -2.129206 | -3.633155 |
| H | -0.792147 | -0.620833 | -4.149045 |
| H | 2.356539 | -3.345870 | -3.181851 |
| C | 3.956563 | 0.838306 | -0.886096 |
| C | 5.478871 | 2.636604 | -0.457931 |
| C | 2.571160 | 5.546085 | -1.462825 |
| H | 3.782519 | 4.740166 | 0.095776 |
| C | 1.331725 | 6.446119 | -3.513626 |
| C | -0.295371 | -3.122805 | -3.100249 |
| O | 2.677197 | 0.387632 | -1.225843 |
| C | 4.945990 | -0.091249 | -0.653934 |
| H | 5.722994 | 3.688248 | -0.463255 |
| C | 6.483420 | 1.723755 | -0.090945 |
| H | 2.605336 | 6.533081 | -1.030811 |
| C | 1.257212 | 7.775570 | -2.758264 |
| C | 2.273798 | 6.620238 | -4.716067 |
| C | -0.073050 | 6.093367 | -4.018239 |
| C | -1.385141 | -2.767353 | -2.277192 |
| C | -0.098266 | -4.463960 | -3.341385 |
| P | 1.859548 | -0.315560 | -0.014014 |
| C | 6.218821 | 0.333443 | -0.180574 |
| C | 4.708392 | -1.517173 | -0.953324 |
| C | 7.761328 | 2.155317 | 0.326984 |
| H | 0.658313 | 7.677593 | -1.856621 |
| H | 0.796276 | 8.529198 | -3.393028 |
| H | 2.249232 | 8.132074 | -2.492309 |
| H | 1.910132 | 7.413351 | -5.365429 |
| H | 2.337589 | 5.701999 | -5.294218 |
| H | 3.275160 | 6.880163 | -4.379348 |
| H | -0.511719 | 6.953497 | -4.519275 |
| H | -0.713826 | 5.811736 | -3.187431 |
| H | -0.049387 | 5.273741 | -4.729855 |
| O | -1.641816 | -1.418157 | -1.992537 |
| C | -2.185528 | -3.697349 | -1.656461 |
| H | 0.712395 | -4.773172 | -3.984542 |
| C | -0.903494 | -5.457721 | -2.756703 |
| O | 2.835809 | -1.490188 | 0.520006 |
| N | 0.569904 | -0.854234 | -0.716908 |
| N | 1.693759 | 0.715141 | 1.194739 |
| C | 7.220183 | -0.573886 | 0.226435 |
| C | 5.555824 | -2.195634 | -1.876737 |
| C | 3.667053 | -2.189739 | -0.355336 |
| H | 7.957157 | 3.216162 | 0.375999 |
| C | 8.724208 | 1.250708 | 0.674960 |
| P | -0.986656 | -0.913498 | -0.604947 |
| C | -3.143306 | -3.249600 | -0.621790 |
| C | -1.956360 | -5.085030 | -1.879930 |
| C | -0.650545 | -6.827573 | -2.983698 |
| S | 2.006006 | 0.425561 | 2.724048 |
| H | 0.903366 | 3.206454 | -0.750943 |
| C | 8.442585 | -0.123871 | 0.643289 |
| H | 7.007478 | -1.631691 | 0.212048 |
| C | 6.552430 | -1.538911 | -2.629944 |
| C | 5.365277 | -3.586730 | -2.079351 |
| C | 3.510016 | -3.588714 | -0.504478 |
| H | 9.698098 | 1.585860 | 0.996450 |
| O | -1.324546 | -2.102370 | 0.434927 |
| N | -1.789629 | 0.413933 | -0.213312 |
| C | -2.653299 | -2.547414 | 0.460738 |
| C | -4.514791 | -3.618682 | -0.648939 |
| C | -2.683750 | -6.105151 | -1.232275 |
| H | 0.145738 | -7.097535 | -3.662038 |
| C | -1.384467 | -7.791467 | -2.353298 |
| O | 1.517486 | 1.548284 | 3.519651 |
| O | 1.647595 | -0.908954 | 3.164664 |
| H | 9.198196 | -0.827030 | 0.958216 |
| H | 6.699109 | -0.477795 | -2.502081 |
| C | 7.322736 | -2.227153 | -3.527394 |
| C | 6.183157 | -4.269410 | -3.004376 |
| C | 4.367366 | -4.254931 | -1.346309 |
| C | 2.502136 | -4.348270 | 0.251432 |
| S | -2.787574 | 1.229505 | -1.110498 |
| C | -3.408728 | -2.385930 | 1.646847 |
| C | -5.302196 | -3.413299 | 0.513970 |
| C | -5.123414 | -4.157022 | -1.801823 |
| C | -2.403786 | -7.423803 | -1.463399 |
| H | -3.472418 | -5.840299 | -0.545684 |
| H | -1.181296 | -8.837657 | -2.527657 |
| H | 8.074183 | -1.706460 | -4.102321 |
| C | 7.142734 | -3.605117 | -3.714844 |
| H | 6.027933 | -5.329293 | -3.144517 |
| H | 4.257968 | -5.322922 | -1.470235 |
| C | 1.156467 | -4.019067 | 0.215327 |
| C | 2.895179 | -5.452967 | 1.002620 |
| O | -2.322824 | 1.508318 | -2.459706 |
| O | -3.225481 | 2.410138 | -0.341377 |
| C | -4.704702 | -2.847096 | 1.657142 |
| C | -2.767563 | -1.877252 | 2.869329 |
| C | -6.657826 | -3.807171 | 0.496098 |
| C | -6.446621 | -4.503164 | -1.793601 |
| H | -4.527287 | -4.282913 | -2.693362 |
| H | -2.970434 | -8.191529 | -0.957331 |
| H | 7.762197 | -4.131618 | -4.425445 |
| C | 0.233832 | -4.757062 | 0.932710 |
| H | 0.826542 | -3.181812 | -0.377886 |
| C | 1.967456 | -6.180348 | 1.719074 |
| H | 3.940527 | -5.724934 | 1.044591 |
| H | -5.295194 | -2.749688 | 2.555983 |
| C | -1.967716 | -0.740271 | 2.879526 |
| C | -2.904494 | -2.599271 | 4.052821 |
| H | -7.249200 | -3.660707 | 1.387654 |
| C | -7.216282 | -4.341825 | -0.631152 |
| H | -6.907742 | -4.901869 | -2.684223 |
| C | 0.616410 | -5.840047 | 1.711593 |
| H | -0.797963 | -4.459936 | 0.881472 |
| H | 2.312150 | -7.023531 | 2.299093 |
| C | -1.299927 | -0.364738 | 4.029698 |
| H | -1.861487 | -0.146982 | 1.983872 |
| C | -2.231929 | -2.216430 | 5.196377 |
| H | -3.515308 | -3.491474 | 4.066188 |
| H | -8.256283 | -4.629229 | -0.639688 |
| C | -0.372855 | -6.647382 | 2.535635 |
| C | -1.404734 | -1.096740 | 5.207693 |
| H | -0.653447 | 0.492572 | 3.986257 |
| H | -2.345770 | -2.822717 | 6.081547 |
| C | 6.011355 | -0.360575 | 3.317629 |
| C | -0.422014 | -8.078989 | 1.983185 |
| C | 0.085174 | -6.661187 | 4.000849 |
| C | -1.785939 | -6.059732 | 2.491133 |
| C | -0.572149 | -0.743220 | 6.427503 |
| C | 6.573179 | 0.908812 | 3.257344 |
| C | 4.638485 | -0.534205 | 3.126014 |
| H | -1.134179 | -8.676856 | 2.548410 |
| H | 0.551759 | -8.557525 | 2.045458 |
| H | -0.730152 | -8.064802 | 0.939290 |
| H | -0.638191 | -7.194705 | 4.614507 |
| H | 0.171081 | -5.641827 | 4.370400 |
| H | 1.049277 | -7.148475 | 4.114539 |
| H | -2.187307 | -6.083901 | 1.481088 |
| H | -1.787935 | -5.033800 | 2.851541 |
| H | -2.443758 | -6.647747 | 3.129093 |
| C | -1.324764 | -1.044987 | 7.730990 |
| C | 0.701348 | -1.598452 | 6.348400 |
| C | -0.177427 | 0.738531 | 6.440727 |
| C | 5.772976 | 2.002712 | 2.940407 |
| C | 3.815278 | 0.559512 | 2.848047 |
| H | -0.750855 | -0.680546 | 8.580418 |
| H | -1.476335 | -2.111451 | 7.872744 |
| H | -2.294187 | -0.551065 | 7.734438 |
| H | 1.383741 | -1.337802 | 7.155202 |
| H | 1.195989 | -1.434079 | 5.393378 |
| H | 0.456991 | -2.655864 | 6.428026 |
| H | -1.060081 | 1.371567 | 6.370037 |
| H | 0.496891 | 0.977579 | 5.623161 |
| H | 0.333942 | 0.969644 | 7.373600 |
| C | 4.409666 | 1.819610 | 2.739219 |
| C | -5.017889 | 0.012743 | -0.051862 |
| C | -4.292387 | 0.240177 | -1.224836 |
| C | -6.268157 | -0.588880 | -0.079728 |
| C | -4.823455 | -0.213400 | -2.432536 |
| C | -6.809804 | -0.993840 | -1.297270 |
| C | -6.071784 | -0.839867 | -2.464566 |
| H | -1.706744 | 2.850596 | 3.816209 |
| H | -0.486379 | 5.061150 | 3.405447 |
| H | 1.329832 | 3.318899 | 1.659953 |
| N | -2.076120 | 3.619420 | 1.865267 |
| H | -2.475613 | 2.957561 | 1.172944 |
| S | -3.268671 | 4.688640 | 2.448149 |
| O | -2.922794 | 6.046574 | 2.062420 |
| O | -3.497669 | 4.386278 | 3.851598 |
| C | -4.691003 | 4.180924 | 1.504815 |
| C | -5.439852 | 3.099886 | 1.959050 |
| C | -4.982430 | 4.839880 | 0.314272 |
| C | -6.485633 | 2.630072 | 1.172460 |
| H | -5.194967 | 2.617770 | 2.907784 |
| C | -6.020879 | 4.367650 | -0.479279 |
| H | -4.385157 | 5.701866 | 0.011821 |
| C | -6.736077 | 3.257381 | -0.042660 |
| H | -7.084666 | 1.772079 | 1.478802 |
| H | -6.274988 | 4.834170 | -1.431436 |
| N | -7.797499 | 2.714861 | -0.913662 |
| O | -8.081035 | 3.342622 | -1.907500 |
| O | -8.311238 | 1.667929 | -0.581185 |
| F | -4.192782 | -0.075410 | -3.577180 |
| F | -6.570913 | -1.256306 | -3.614843 |
| F | -8.007990 | -1.531854 | -1.339813 |
| F | -4.536443 | 0.378685 | 1.124061 |
| F | -6.962282 | -0.735204 | 1.036166 |
| F | 7.859913 | 1.076136 | 3.492462 |
| F | 6.305045 | 3.211771 | 2.859096 |
| F | 3.698667 | 2.894084 | 2.434301 |
| F | 4.180267 | -1.761166 | 3.226438 |
| F | 6.778740 | -1.402261 | 3.591158 |
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