| Title: | Hydroamination_S_initial_TS189_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490636 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS189_0 | |||
| C | -0.883411 | 3.919500 | -0.979640 |
| C | -2.373166 | 3.804672 | -1.042865 |
| C | -3.153368 | 5.137736 | -1.084337 |
| C | -2.235006 | 6.327901 | -0.819539 |
| H | -2.706268 | 3.212419 | -0.180137 |
| H | -3.673676 | 5.285327 | -2.044058 |
| H | -1.767023 | 6.699126 | -1.742685 |
| C | -0.127623 | 4.301686 | -2.168988 |
| C | 1.270042 | 4.127991 | -2.217783 |
| C | -0.783174 | 4.818831 | -3.307284 |
| C | 1.989025 | 4.527841 | -3.338794 |
| H | 1.816695 | 3.657530 | -1.395825 |
| C | -0.058797 | 5.236165 | -4.413968 |
| H | -1.871907 | 4.873506 | -3.342161 |
| C | 1.333098 | 5.109644 | -4.422861 |
| H | 3.071483 | 4.376639 | -3.357543 |
| H | -0.579649 | 5.643036 | -5.284028 |
| H | 1.902230 | 5.448762 | -5.293703 |
| C | -0.214215 | 3.169693 | 0.106557 |
| H | 0.784608 | 3.543559 | 0.358617 |
| H | -0.839273 | 3.105981 | 1.010850 |
| H | -5.344923 | -0.418485 | 5.282623 |
| C | -4.517950 | -0.807144 | 4.691044 |
| C | -3.236968 | -0.838532 | 5.534951 |
| H | -4.786788 | -1.800653 | 4.344825 |
| H | -4.386204 | -0.167116 | 3.822706 |
| C | -2.074581 | -1.365980 | 4.706500 |
| C | -2.990009 | 0.569622 | 6.082290 |
| C | -3.433874 | -1.786601 | 6.728366 |
| C | -2.919270 | 1.841863 | 2.536719 |
| C | -0.873286 | -0.685583 | 4.544637 |
| C | -2.174067 | -2.626444 | 4.121854 |
| H | -2.109706 | 0.592563 | 6.720223 |
| H | -3.845098 | 0.880671 | 6.680049 |
| H | -2.869444 | 1.283728 | 5.272727 |
| H | -4.250735 | -1.436200 | 7.356221 |
| H | -2.528208 | -1.826786 | 7.329881 |
| H | -3.665783 | -2.794480 | 6.395040 |
| C | -4.038223 | 1.833129 | 1.703656 |
| C | -2.530717 | 2.999194 | 3.184885 |
| H | -2.368359 | 0.933302 | 2.716389 |
| C | 0.205601 | -1.254127 | 3.887679 |
| H | -0.744919 | 0.304445 | 4.951992 |
| C | -1.107201 | -3.200642 | 3.465779 |
| H | -3.093483 | -3.188257 | 4.190248 |
| C | -4.624578 | 0.583862 | 1.193950 |
| C | -4.676411 | 3.053392 | 1.477013 |
| C | -3.237332 | 4.193530 | 3.053819 |
| H | -1.677672 | 2.943316 | 3.844606 |
| C | 0.115674 | -2.539007 | 3.364281 |
| H | 1.127402 | -0.699301 | 3.812319 |
| H | -1.224360 | -4.179256 | 3.024336 |
| C | -3.861436 | -0.584489 | 0.940641 |
| C | -5.995490 | 0.487795 | 1.081770 |
| C | -4.291483 | 4.201726 | 2.145786 |
| H | -5.499194 | 3.106880 | 0.780233 |
| C | -2.941712 | 5.361632 | 3.981686 |
| C | 1.254018 | -3.247620 | 2.761857 |
| O | -2.472602 | -0.541620 | 1.064043 |
| C | -4.459554 | -1.792787 | 0.647729 |
| H | -6.614978 | 1.334801 | 1.334082 |
| C | -6.637634 | -0.690517 | 0.662911 |
| H | -4.857685 | 5.104065 | 1.976244 |
| C | -1.450872 | 5.725597 | 4.000839 |
| C | -3.724452 | 6.626458 | 3.617498 |
| C | -3.371851 | 4.909747 | 5.388340 |
| C | 2.155237 | -2.618452 | 1.874843 |
| C | 1.452105 | -4.583148 | 3.031154 |
| P | -1.614657 | -0.718390 | -0.299182 |
| C | -5.861369 | -1.852177 | 0.422032 |
| C | -3.644744 | -3.025724 | 0.630189 |
| C | -8.038177 | -0.753317 | 0.493871 |
| H | -1.239274 | 6.336995 | 4.875724 |
| H | -1.190879 | 6.315471 | 3.124078 |
| H | -0.819084 | 4.842719 | 4.049231 |
| H | -3.435791 | 7.430740 | 4.290154 |
| H | -4.796177 | 6.473825 | 3.720039 |
| H | -3.501449 | 6.950010 | 2.602431 |
| H | -2.763289 | 4.077357 | 5.731419 |
| H | -4.412302 | 4.591199 | 5.382636 |
| H | -3.266096 | 5.729311 | 6.095523 |
| O | 2.025859 | -1.249927 | 1.624145 |
| C | 3.161186 | -3.305228 | 1.229910 |
| H | 0.800312 | -5.085812 | 3.731035 |
| C | 2.472331 | -5.328621 | 2.412423 |
| O | -2.278169 | -2.008122 | -1.019241 |
| N | -0.178180 | -0.990381 | 0.232725 |
| N | -1.887905 | 0.506951 | -1.285478 |
| C | -6.506356 | -3.014340 | -0.052043 |
| C | -3.949823 | -4.107971 | 1.503158 |
| C | -2.551631 | -3.106876 | -0.200915 |
| H | -8.622655 | 0.132312 | 0.694496 |
| C | -8.638021 | -1.903579 | 0.065396 |
| P | 1.369446 | -0.826903 | 0.208066 |
| C | 3.981046 | -2.599328 | 0.221017 |
| C | 3.328605 | -4.696900 | 1.472178 |
| C | 2.634220 | -6.706905 | 2.672404 |
| S | -2.366586 | 0.431179 | -2.795154 |
| H | -0.090536 | 2.134540 | -0.274773 |
| C | -7.862309 | -3.035977 | -0.228311 |
| H | -5.912398 | -3.885399 | -0.282921 |
| C | -4.997314 | -4.066828 | 2.447543 |
| C | -3.131711 | -5.266991 | 1.451528 |
| C | -1.722049 | -4.249062 | -0.255787 |
| H | -9.707776 | -1.943677 | -0.069702 |
| O | 1.930789 | -1.952100 | -0.803687 |
| N | 2.010124 | 0.583860 | -0.163683 |
| C | 3.333461 | -1.977261 | -0.824022 |
| C | 5.399647 | -2.558875 | 0.287453 |
| C | 4.275470 | -5.488401 | 0.787658 |
| H | 1.985897 | -7.172444 | 3.400853 |
| C | 3.578906 | -7.439411 | 2.011601 |
| O | -2.450589 | 1.787521 | -3.333224 |
| O | -1.668727 | -0.555361 | -3.598552 |
| H | -8.344579 | -3.926598 | -0.600899 |
| H | -5.606584 | -3.179395 | 2.521825 |
| C | -5.242146 | -5.129775 | 3.273192 |
| C | -3.418543 | -6.350590 | 2.309878 |
| C | -2.042029 | -5.308486 | 0.562223 |
| C | -0.576051 | -4.346548 | -1.168347 |
| S | 2.732128 | 1.620145 | 0.767346 |
| C | 4.024700 | -1.332499 | -1.876580 |
| C | 6.111730 | -1.965280 | -0.788144 |
| C | 6.123324 | -3.049307 | 1.395049 |
| C | 4.397156 | -6.824774 | 1.052207 |
| H | 4.908001 | -5.027334 | 0.044905 |
| H | 3.695319 | -8.493804 | 2.213706 |
| H | -6.045859 | -5.079908 | 3.993173 |
| C | -4.453421 | -6.287155 | 3.199163 |
| H | -2.794010 | -7.230512 | 2.253212 |
| H | -1.441213 | -6.205680 | 0.524770 |
| C | -0.651347 | -3.925574 | -2.491460 |
| C | 0.599996 | -4.958897 | -0.740060 |
| O | 2.016470 | 1.905301 | 2.009809 |
| O | 3.084132 | 2.793373 | -0.041433 |
| C | 5.401749 | -1.375827 | -1.850890 |
| C | 3.298965 | -0.661777 | -2.963043 |
| C | 7.523705 | -1.964948 | -0.751924 |
| C | 7.490276 | -3.008345 | 1.410032 |
| H | 5.581039 | -3.455778 | 2.235465 |
| H | 5.126029 | -7.416781 | 0.518474 |
| H | -4.665260 | -7.118776 | 3.854544 |
| C | 0.398647 | -4.154660 | -3.362670 |
| H | -1.537816 | -3.434284 | -2.858723 |
| C | 1.643532 | -5.175937 | -1.614773 |
| H | 0.701503 | -5.262281 | 0.292047 |
| H | 5.963350 | -0.935750 | -2.661284 |
| C | 3.800393 | 0.500616 | -3.542440 |
| C | 2.102907 | -1.172830 | -3.462977 |
| H | 8.060147 | -1.531411 | -1.582780 |
| C | 8.197887 | -2.479663 | 0.319326 |
| H | 8.033914 | -3.379737 | 2.265352 |
| C | 1.562149 | -4.796599 | -2.952641 |
| H | 0.282760 | -3.824618 | -4.381812 |
| H | 2.529914 | -5.665224 | -1.239185 |
| C | 3.140956 | 1.111118 | -4.593679 |
| H | 4.703619 | 0.947970 | -3.158392 |
| C | 1.443680 | -0.549328 | -4.501171 |
| H | 1.684966 | -2.075586 | -3.051063 |
| H | 9.276723 | -2.466838 | 0.342987 |
| C | 2.698060 | -5.137423 | -3.904706 |
| C | 1.954125 | 0.597326 | -5.103638 |
| H | 3.576560 | 2.004372 | -5.012516 |
| H | 0.503181 | -0.964990 | -4.824273 |
| C | -5.894548 | -1.693248 | -3.147883 |
| C | 2.765091 | -6.667485 | -4.029197 |
| C | 2.495588 | -4.542586 | -5.301198 |
| C | 4.029874 | -4.608509 | -3.357537 |
| C | 1.202824 | 1.219814 | -6.267496 |
| C | -6.841044 | -0.776167 | -2.708134 |
| C | -4.538930 | -1.357852 | -3.155180 |
| H | 3.557620 | -6.954934 | -4.717178 |
| H | 1.821689 | -7.056652 | -4.406651 |
| H | 2.962435 | -7.128768 | -3.064874 |
| H | 3.350076 | -4.792128 | -5.927635 |
| H | 2.416259 | -3.458982 | -5.253149 |
| H | 1.605018 | -4.947316 | -5.775990 |
| H | 4.257058 | -5.026126 | -2.380959 |
| H | 3.995762 | -3.526383 | -3.267060 |
| H | 4.840442 | -4.872333 | -4.034332 |
| C | 0.979725 | 0.156363 | -7.352717 |
| C | -0.151073 | 1.727466 | -5.755963 |
| C | 1.960964 | 2.389654 | -6.901128 |
| C | -6.426391 | 0.460684 | -2.223377 |
| C | -4.108058 | -0.107948 | -2.704313 |
| H | 0.496719 | 0.602658 | -8.219801 |
| H | 0.346018 | -0.645873 | -6.988524 |
| H | 1.930585 | -0.269366 | -7.668105 |
| H | -0.731489 | 2.147731 | -6.575205 |
| H | -0.008525 | 2.497553 | -5.001462 |
| H | -0.727053 | 0.930147 | -5.296243 |
| H | 2.929184 | 2.067518 | -7.278599 |
| H | 2.104814 | 3.191268 | -6.181850 |
| H | 1.386290 | 2.785322 | -7.736524 |
| C | -5.073114 | 0.779858 | -2.222607 |
| C | 5.429629 | 1.077737 | 0.383451 |
| C | 4.338729 | 0.944849 | 1.248979 |
| C | 6.716008 | 0.732692 | 0.785482 |
| C | 4.565855 | 0.409300 | 2.520841 |
| C | 6.924983 | 0.206899 | 2.054599 |
| C | 5.846963 | 0.029343 | 2.914112 |
| H | -2.784416 | 7.170104 | -0.364649 |
| H | -3.937519 | 5.090445 | -0.312914 |
| H | -2.582602 | 3.178528 | -1.931167 |
| N | -1.137593 | 5.872447 | 0.043290 |
| H | -1.481951 | 5.546669 | 0.952322 |
| S | 0.027692 | 7.119234 | 0.353319 |
| O | -0.412142 | 7.771975 | 1.572460 |
| O | 0.159332 | 7.838769 | -0.896770 |
| C | 1.539417 | 6.261607 | 0.692030 |
| C | 1.711980 | 5.624019 | 1.921369 |
| C | 2.559919 | 6.335589 | -0.255057 |
| C | 2.920425 | 4.993577 | 2.188961 |
| H | 0.913256 | 5.608858 | 2.664672 |
| C | 3.777433 | 5.725733 | 0.024883 |
| H | 2.394125 | 6.858968 | -1.198351 |
| C | 3.923414 | 5.053400 | 1.230286 |
| H | 3.077598 | 4.428878 | 3.107039 |
| H | 4.595830 | 5.728147 | -0.694786 |
| N | 5.169803 | 4.300769 | 1.470159 |
| O | 6.021387 | 4.336923 | 0.612215 |
| O | 5.255177 | 3.681011 | 2.507542 |
| F | 3.606378 | 0.257366 | 3.406413 |
| F | 6.047429 | -0.476122 | 4.120512 |
| F | 8.141458 | -0.117614 | 2.445255 |
| F | 5.295757 | 1.553024 | -0.837529 |
| F | 7.738299 | 0.914230 | -0.032244 |
| F | -8.124418 | -1.075608 | -2.749836 |
| F | -7.319332 | 1.335642 | -1.787862 |
| F | -4.741773 | 1.970877 | -1.746207 |
| F | -3.710980 | -2.271419 | -3.609391 |
| F | -6.285977 | -2.877219 | -3.588069 |
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