| Title: | Hydroamination_S_initial_TS205_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490640 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS205_0 | |||
| C | 0.027161 | 4.631643 | -1.014999 |
| C | -1.198657 | 5.411734 | -1.388558 |
| C | -1.735270 | 6.203818 | -0.204984 |
| C | -0.554756 | 6.990220 | 0.354242 |
| H | -1.906481 | 4.641028 | -1.744694 |
| H | -2.538093 | 6.891042 | -0.515330 |
| H | -0.282779 | 7.810550 | -0.329406 |
| C | 1.111353 | 4.518998 | -2.003285 |
| C | 1.832830 | 3.320717 | -2.110139 |
| C | 1.436998 | 5.584517 | -2.863223 |
| C | 2.880716 | 3.201088 | -3.015811 |
| H | 1.572301 | 2.456515 | -1.502082 |
| C | 2.480535 | 5.464268 | -3.771974 |
| H | 0.913443 | 6.538830 | -2.791366 |
| C | 3.210343 | 4.273502 | -3.842043 |
| H | 3.434190 | 2.261321 | -3.046310 |
| H | 2.735888 | 6.308038 | -4.418112 |
| H | 4.045193 | 4.188311 | -4.544185 |
| C | -0.147265 | 3.535366 | -0.026517 |
| H | 0.795684 | 3.219243 | 0.448532 |
| H | -0.908082 | 3.765192 | 0.734983 |
| H | -5.479248 | -0.348340 | 5.272833 |
| C | -4.733519 | -0.769169 | 4.600753 |
| C | -3.566862 | -1.348107 | 5.410526 |
| H | -5.215076 | -1.533162 | 3.998553 |
| H | -4.384067 | 0.019070 | 3.939452 |
| C | -2.517654 | -1.944971 | 4.484356 |
| C | -3.008618 | -0.231516 | 6.298024 |
| C | -4.085711 | -2.476637 | 6.315184 |
| C | -2.978938 | 3.525601 | 2.320081 |
| C | -1.165014 | -1.637753 | 4.580229 |
| C | -2.890342 | -2.894631 | 3.535557 |
| H | -2.232950 | -0.606310 | 6.961502 |
| H | -3.808391 | 0.171576 | 6.916574 |
| H | -2.607085 | 0.579634 | 5.694954 |
| H | -4.831138 | -2.091696 | 7.008132 |
| H | -3.267741 | -2.905615 | 6.890281 |
| H | -4.540150 | -3.268785 | 5.725660 |
| C | -3.015954 | 2.133705 | 2.322241 |
| C | -1.991711 | 4.216731 | 3.005723 |
| H | -3.727170 | 4.079050 | 1.770661 |
| C | -0.222307 | -2.271138 | 3.791243 |
| H | -0.818358 | -0.905321 | 5.290971 |
| C | -1.955239 | -3.531789 | 2.746035 |
| H | -3.928895 | -3.163766 | 3.414419 |
| C | -4.101298 | 1.396774 | 1.656351 |
| C | -2.022469 | 1.463757 | 3.035800 |
| C | -0.995001 | 3.549545 | 3.710231 |
| H | -2.021576 | 5.296430 | 2.991689 |
| C | -0.599550 | -3.243426 | 2.873769 |
| H | 0.821481 | -2.030608 | 3.917100 |
| H | -2.281593 | -4.260838 | 2.018872 |
| C | -3.873646 | 0.111949 | 1.101750 |
| C | -5.386841 | 1.888147 | 1.625642 |
| C | -1.035627 | 2.158286 | 3.701980 |
| H | -2.023231 | 0.388754 | 3.092106 |
| C | 0.075946 | 4.252778 | 4.527074 |
| C | 0.395999 | -4.005915 | 2.107306 |
| O | -2.579204 | -0.402912 | 1.113079 |
| C | -4.895872 | -0.669996 | 0.604701 |
| H | -5.609883 | 2.840886 | 2.082322 |
| C | -6.442386 | 1.176562 | 1.023787 |
| H | -0.287852 | 1.590248 | 4.229751 |
| C | 0.144816 | 5.760361 | 4.262754 |
| C | -0.266175 | 4.050507 | 6.012574 |
| C | 1.451785 | 3.633204 | 4.234027 |
| C | 1.450172 | -3.362412 | 1.423963 |
| C | 0.324205 | -5.375904 | 2.034411 |
| P | -1.841251 | -0.527854 | -0.321254 |
| C | -6.199532 | -0.116417 | 0.490350 |
| C | -4.606955 | -2.083096 | 0.271062 |
| C | -7.747273 | 1.710985 | 0.949822 |
| H | 0.393424 | 5.980496 | 3.226308 |
| H | 0.917904 | 6.204335 | 4.886698 |
| H | -0.793912 | 6.248573 | 4.514098 |
| H | 0.494119 | 4.509334 | 6.640833 |
| H | -0.322276 | 2.993021 | 6.255580 |
| H | -1.227428 | 4.503991 | 6.245908 |
| H | 2.234011 | 4.247094 | 4.676629 |
| H | 1.634633 | 3.537433 | 3.164922 |
| H | 1.531608 | 2.640923 | 4.666507 |
| O | 1.527751 | -1.965427 | 1.466246 |
| C | 2.387382 | -4.045448 | 0.685029 |
| H | -0.467368 | -5.894746 | 2.556242 |
| C | 1.253105 | -6.128069 | 1.290553 |
| O | -2.935983 | -1.304007 | -1.223446 |
| N | -0.588833 | -1.410342 | -0.014741 |
| N | -1.678000 | 0.900368 | -1.011572 |
| C | -7.253118 | -0.793646 | -0.159594 |
| C | -5.283918 | -3.150855 | 0.927513 |
| C | -3.581921 | -2.372801 | -0.599975 |
| H | -7.928418 | 2.688784 | 1.371062 |
| C | -8.755267 | 1.016506 | 0.342510 |
| P | 0.955100 | -1.210848 | 0.150477 |
| C | 3.381255 | -3.302104 | -0.120602 |
| C | 2.299878 | -5.465477 | 0.595404 |
| C | 1.143303 | -7.532011 | 1.196227 |
| S | -2.073917 | 1.302550 | -2.489055 |
| H | -0.540835 | 2.655585 | -0.574823 |
| C | -8.500547 | -0.238029 | -0.232770 |
| H | -7.056504 | -1.757303 | -0.604692 |
| C | -6.300274 | -2.948565 | 1.885364 |
| C | -4.881148 | -4.483583 | 0.642788 |
| C | -3.142607 | -3.688227 | -0.862650 |
| H | -9.748106 | 1.435101 | 0.284028 |
| O | 1.567853 | -2.081965 | -1.060427 |
| N | 1.452981 | 0.286568 | 0.296496 |
| C | 2.924109 | -2.400865 | -1.058943 |
| C | 4.775604 | -3.555845 | -0.022765 |
| C | 3.171321 | -6.241548 | -0.198086 |
| H | 0.347812 | -8.022880 | 1.738396 |
| C | 2.013584 | -8.255555 | 0.431265 |
| O | -1.620549 | 2.669089 | -2.741274 |
| O | -1.757993 | 0.307336 | -3.497261 |
| H | -9.297073 | -0.760855 | -0.739600 |
| H | -6.600630 | -1.942338 | 2.132311 |
| C | -6.905474 | -4.007150 | 2.505868 |
| C | -5.535746 | -5.552898 | 1.291450 |
| C | -3.814425 | -4.717665 | -0.245941 |
| C | -1.988203 | -3.947909 | -1.733202 |
| S | 2.844638 | 0.998761 | 0.442570 |
| C | 3.756916 | -1.868430 | -2.077927 |
| C | 5.636255 | -2.989589 | -0.998292 |
| C | 5.333957 | -4.317703 | 1.024888 |
| C | 3.030381 | -7.600185 | -0.277692 |
| H | 3.956161 | -5.752968 | -0.753083 |
| H | 1.920445 | -9.329122 | 0.360790 |
| H | -7.678853 | -3.831620 | 3.239109 |
| C | -6.528473 | -5.322897 | 2.201208 |
| H | -5.227297 | -6.561593 | 1.057395 |
| H | -3.514548 | -5.738045 | -0.437169 |
| C | -1.822661 | -3.308304 | -2.956761 |
| C | -1.036787 | -4.892139 | -1.352437 |
| O | 2.634716 | 2.296360 | 1.094291 |
| O | 3.616339 | 1.019342 | -0.795336 |
| C | 5.091960 | -2.204030 | -2.032103 |
| C | 3.201573 | -1.056231 | -3.170901 |
| C | 7.021373 | -3.245149 | -0.910985 |
| C | 6.682764 | -4.534759 | 1.086465 |
| H | 4.678281 | -4.718631 | 1.784373 |
| H | 3.704473 | -8.176105 | -0.894482 |
| H | -7.021359 | -6.146706 | 2.695575 |
| C | -0.767927 | -3.642011 | -3.787490 |
| H | -2.527818 | -2.559393 | -3.281243 |
| C | 0.013436 | -5.214872 | -2.186008 |
| H | -1.113934 | -5.373612 | -0.387986 |
| H | 5.758726 | -1.859441 | -2.806836 |
| C | 3.990642 | -0.126862 | -3.844895 |
| C | 1.881936 | -1.203524 | -3.602390 |
| H | 7.672178 | -2.813539 | -1.656574 |
| C | 7.532572 | -4.002309 | 0.105312 |
| H | 7.102285 | -5.109496 | 1.898320 |
| C | 0.160676 | -4.614764 | -3.435087 |
| H | -0.692117 | -3.127077 | -4.730791 |
| H | 0.719478 | -5.961186 | -1.852692 |
| C | 3.480889 | 0.622247 | -4.892107 |
| H | 5.009589 | 0.038834 | -3.529386 |
| C | 1.366504 | -0.416695 | -4.610862 |
| H | 1.233601 | -1.939461 | -3.158972 |
| H | 8.594444 | -4.184192 | 0.169804 |
| C | 1.263967 | -5.082819 | -4.371733 |
| C | 2.150854 | 0.514557 | -5.283897 |
| H | 4.143053 | 1.313284 | -5.390780 |
| H | 0.322034 | -0.532231 | -4.852838 |
| C | -6.132020 | 0.765359 | -3.046185 |
| C | 0.966441 | -6.541631 | -4.753617 |
| C | 1.344030 | -4.252960 | -5.656240 |
| C | 2.625679 | -5.007404 | -3.670722 |
| C | 1.519879 | 1.354239 | -6.380261 |
| C | -6.670246 | 1.839613 | -2.348101 |
| C | -4.748989 | 0.573301 | -3.087123 |
| H | 1.726983 | -6.913897 | -5.437040 |
| H | -0.002822 | -6.613324 | -5.242864 |
| H | 0.952623 | -7.180216 | -3.874033 |
| H | 2.159727 | -4.623565 | -6.274593 |
| H | 1.538481 | -3.206840 | -5.432794 |
| H | 0.425965 | -4.332679 | -6.233572 |
| H | 2.653530 | -5.642085 | -2.789980 |
| H | 2.837973 | -3.986670 | -3.365689 |
| H | 3.412156 | -5.333750 | -4.348832 |
| C | 0.898732 | 0.424345 | -7.432950 |
| C | 0.423916 | 2.228648 | -5.753202 |
| C | 2.528948 | 2.264286 | -7.086145 |
| C | -5.827080 | 2.700109 | -1.650262 |
| C | -3.888094 | 1.447001 | -2.421196 |
| H | 0.496502 | 1.008574 | -8.258260 |
| H | 0.089824 | -0.160810 | -7.007241 |
| H | 1.649809 | -0.258025 | -7.826848 |
| H | -0.091583 | 2.793490 | -6.527896 |
| H | 0.856427 | 2.930652 | -5.043335 |
| H | -0.307059 | 1.631060 | -5.215399 |
| H | 3.326634 | 1.682537 | -7.543190 |
| H | 2.958672 | 2.980464 | -6.390761 |
| H | 2.025536 | 2.822921 | -7.872885 |
| C | -4.453745 | 2.489638 | -1.684337 |
| C | 5.085382 | -0.454788 | 1.352745 |
| C | 3.810777 | 0.041604 | 1.630009 |
| C | 5.784938 | -1.191086 | 2.309374 |
| C | 3.276071 | -0.171296 | 2.902777 |
| C | 5.221769 | -1.421125 | 3.557948 |
| C | 3.956520 | -0.918536 | 3.854075 |
| H | -0.753403 | 7.423477 | 1.347498 |
| H | -2.160302 | 5.535530 | 0.559752 |
| H | -1.001023 | 6.082461 | -2.237056 |
| N | 0.602056 | 6.071323 | 0.403229 |
| H | 0.555962 | 5.468200 | 1.231780 |
| S | 2.106509 | 6.958703 | 0.515619 |
| O | 2.023934 | 7.702482 | 1.758489 |
| O | 2.250889 | 7.636037 | -0.755378 |
| C | 3.316675 | 5.681325 | 0.695040 |
| C | 3.646094 | 5.263051 | 1.985638 |
| C | 3.952650 | 5.181061 | -0.438146 |
| C | 4.615428 | 4.281164 | 2.140433 |
| H | 3.157283 | 5.708461 | 2.853984 |
| C | 4.927959 | 4.203116 | -0.279386 |
| H | 3.699000 | 5.558876 | -1.429967 |
| C | 5.234515 | 3.775177 | 1.004352 |
| H | 4.887404 | 3.897820 | 3.123749 |
| H | 5.438333 | 3.765111 | -1.136719 |
| N | 6.260417 | 2.729481 | 1.168142 |
| O | 6.993480 | 2.516171 | 0.232830 |
| O | 6.302352 | 2.157413 | 2.237587 |
| F | 2.089994 | 0.305420 | 3.228007 |
| F | 3.420412 | -1.134613 | 5.045997 |
| F | 5.884749 | -2.109914 | 4.466291 |
| F | 5.699210 | -0.239430 | 0.209772 |
| F | 7.005620 | -1.623251 | 2.050936 |
| F | -7.972330 | 2.047648 | -2.352467 |
| F | -6.331396 | 3.721210 | -0.975234 |
| F | -3.699888 | 3.332814 | -0.989933 |
| F | -4.314722 | -0.454202 | -3.781644 |
| F | -6.935271 | -0.063190 | -3.691620 |
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