| Title: | Hydroamination_R_initial_TS395_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490584 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS395_0 | |||
| C | 0.403277 | 4.177062 | -1.298251 |
| C | 0.854699 | 3.057857 | -2.159159 |
| C | 2.060616 | 3.390666 | -3.035040 |
| C | 3.277175 | 3.705710 | -2.149137 |
| H | -0.032356 | 2.825960 | -2.780096 |
| H | 2.276472 | 2.530862 | -3.689219 |
| H | 3.884201 | 2.801037 | -1.992339 |
| C | 0.130466 | 5.489462 | -1.876311 |
| C | 0.336700 | 6.657168 | -1.119157 |
| C | -0.391533 | 5.593825 | -3.179829 |
| C | 0.057510 | 7.902487 | -1.668631 |
| H | 0.785798 | 6.588526 | -0.125259 |
| C | -0.706385 | 6.841023 | -3.705207 |
| H | -0.611358 | 4.693545 | -3.756252 |
| C | -0.471861 | 7.995733 | -2.956826 |
| H | 0.253805 | 8.806371 | -1.086546 |
| H | -1.139466 | 6.911964 | -4.706209 |
| H | -0.705718 | 8.976423 | -3.380869 |
| C | -0.102372 | 3.877457 | 0.045774 |
| H | -0.317590 | 4.767137 | 0.653047 |
| H | 0.511887 | 3.144086 | 0.587289 |
| H | -5.200677 | -0.319424 | 5.618552 |
| C | -4.513479 | -0.757444 | 4.896843 |
| C | -3.292539 | -1.339521 | 5.618646 |
| H | -5.045273 | -1.525235 | 4.343712 |
| H | -4.207493 | 0.018222 | 4.199980 |
| C | -2.335315 | -1.961776 | 4.613187 |
| C | -2.646347 | -0.218293 | 6.437598 |
| C | -3.748061 | -2.444092 | 6.584936 |
| C | -1.887243 | 1.681822 | 3.143788 |
| C | -0.991060 | -1.616431 | 4.540070 |
| C | -2.784309 | -2.964250 | 3.755353 |
| H | -1.809712 | -0.592058 | 7.023069 |
| H | -3.380657 | 0.192479 | 7.128353 |
| H | -2.302866 | 0.587396 | 5.793195 |
| H | -4.421335 | -2.033573 | 7.334778 |
| H | -2.889191 | -2.878463 | 7.092349 |
| H | -4.268139 | -3.237511 | 6.054557 |
| C | -2.954303 | 2.318174 | 2.513635 |
| C | -0.832074 | 2.404630 | 3.665499 |
| H | -1.876318 | 0.609782 | 3.250357 |
| C | -0.121324 | -2.264555 | 3.682655 |
| H | -0.587079 | -0.835996 | 5.163189 |
| C | -1.924050 | -3.617573 | 2.896724 |
| H | -3.823383 | -3.258851 | 3.759115 |
| C | -4.105176 | 1.560987 | 2.000477 |
| C | -2.922712 | 3.709506 | 2.436536 |
| C | -0.798165 | 3.793236 | 3.599448 |
| H | -0.027974 | 1.850857 | 4.117475 |
| C | -0.570454 | -3.291763 | 2.859347 |
| H | 0.916804 | -1.973972 | 3.676363 |
| H | -2.310537 | -4.384955 | 2.241379 |
| C | -3.939739 | 0.269745 | 1.442150 |
| C | -5.387305 | 2.053027 | 2.102736 |
| C | -1.873307 | 4.425608 | 2.978685 |
| H | -3.721201 | 4.240620 | 1.940863 |
| C | 0.308837 | 4.593488 | 4.266177 |
| C | 0.356775 | -4.047335 | 2.005886 |
| O | -2.647543 | -0.253280 | 1.335948 |
| C | -5.006376 | -0.505421 | 1.035268 |
| H | -5.556431 | 3.011819 | 2.569456 |
| C | -6.500139 | 1.339922 | 1.618712 |
| H | -1.910780 | 5.502866 | 2.916995 |
| C | -0.241737 | 5.087278 | 5.614618 |
| C | 1.555954 | 3.736457 | 4.515313 |
| C | 0.732401 | 5.804196 | 3.426416 |
| C | 1.342065 | -3.380035 | 1.247151 |
| C | 0.302154 | -5.417528 | 1.909496 |
| P | -2.053912 | -0.334193 | -0.161566 |
| C | -6.313782 | 0.051231 | 1.052867 |
| C | -4.751299 | -1.909804 | 0.642675 |
| C | -7.806073 | 1.873668 | 1.684493 |
| H | -1.095288 | 5.743936 | 5.462526 |
| H | 0.524498 | 5.635959 | 6.158211 |
| H | -0.564034 | 4.245819 | 6.224213 |
| H | 2.378358 | 4.375833 | 4.832898 |
| H | 1.845183 | 3.204704 | 3.610611 |
| H | 1.382993 | 3.006988 | 5.302458 |
| H | 1.477463 | 6.381727 | 3.970567 |
| H | -0.101491 | 6.468720 | 3.219056 |
| H | 1.178176 | 5.491669 | 2.485856 |
| O | 1.404319 | -1.985762 | 1.299538 |
| C | 2.236552 | -4.031692 | 0.431210 |
| H | -0.434862 | -5.962547 | 2.481718 |
| C | 1.182073 | -6.138810 | 1.078902 |
| O | -3.234813 | -1.072036 | -0.977913 |
| N | -0.790984 | -1.246928 | -0.016460 |
| N | -1.930035 | 1.116256 | -0.823671 |
| C | -7.427651 | -0.617180 | 0.501320 |
| C | -5.366390 | -2.999925 | 1.322020 |
| C | -3.809168 | -2.168059 | -0.326381 |
| H | -7.942608 | 2.846661 | 2.132707 |
| C | -8.870986 | 1.184609 | 1.176465 |
| P | 0.763913 | -1.197291 | 0.043187 |
| C | 3.159309 | -3.230914 | -0.406204 |
| C | 2.167745 | -5.449029 | 0.322207 |
| C | 1.088284 | -7.542341 | 0.962210 |
| S | -2.538480 | 1.559281 | -2.217327 |
| H | -1.067271 | 3.361619 | -0.176294 |
| C | -8.675885 | -0.061813 | 0.561384 |
| H | -7.278129 | -1.574523 | 0.025294 |
| C | -6.304678 | -2.833177 | 2.362574 |
| C | -4.983095 | -4.320612 | 0.964079 |
| C | -3.376756 | -3.470535 | -0.655850 |
| H | -9.864785 | 1.602218 | 1.225379 |
| O | 1.235523 | -2.087614 | -1.220570 |
| N | 1.498253 | 0.233032 | 0.082917 |
| C | 2.613591 | -2.313923 | -1.277713 |
| C | 4.569102 | -3.404855 | -0.375527 |
| C | 2.996717 | -6.193288 | -0.543114 |
| H | 0.341383 | -8.058244 | 1.548208 |
| C | 1.913939 | -8.235797 | 0.123052 |
| O | -2.132234 | 2.942385 | -2.486163 |
| O | -2.317507 | 0.612430 | -3.298777 |
| H | -9.519438 | -0.578708 | 0.130137 |
| H | -6.592781 | -1.837180 | 2.659532 |
| C | -6.852847 | -3.914042 | 2.997593 |
| C | -5.577688 | -5.413417 | 1.631485 |
| C | -3.990833 | -4.521155 | -0.013982 |
| C | -2.285015 | -3.697334 | -1.611658 |
| S | 2.216792 | 0.845290 | 1.341883 |
| C | 3.380429 | -1.652837 | -2.270720 |
| C | 5.362391 | -2.706685 | -1.324484 |
| C | 5.209527 | -4.216192 | 0.584352 |
| C | 2.871032 | -7.552153 | -0.640531 |
| H | 3.734894 | -5.677997 | -1.137692 |
| H | 1.831844 | -9.309076 | 0.037175 |
| H | -7.566970 | -3.765861 | 3.794196 |
| C | -6.493955 | -5.217511 | 2.625474 |
| H | -5.284985 | -6.412661 | 1.342743 |
| H | -3.702286 | -5.533858 | -0.256214 |
| C | -2.174054 | -2.988116 | -2.802756 |
| C | -1.329473 | -4.676037 | -1.342018 |
| O | 1.573560 | 0.610104 | 2.618901 |
| O | 2.523763 | 2.258624 | 1.051921 |
| C | 4.739351 | -1.870064 | -2.271881 |
| C | 2.704555 | -0.913546 | -3.350829 |
| C | 6.761590 | -2.896463 | -1.312766 |
| C | 6.569164 | -4.366112 | 0.576564 |
| H | 4.607813 | -4.715427 | 1.328759 |
| H | 3.510257 | -8.106402 | -1.311784 |
| H | -6.940676 | -6.059089 | 3.133660 |
| C | -1.171829 | -3.284744 | -3.708551 |
| H | -2.882608 | -2.212948 | -3.047344 |
| C | -0.340662 | -4.971626 | -2.256220 |
| H | -1.355836 | -5.208955 | -0.402169 |
| H | 5.359743 | -1.380682 | -3.008248 |
| C | 3.143154 | -1.060244 | -4.666335 |
| C | 1.553014 | -0.159569 | -3.136025 |
| H | 7.359335 | -2.374189 | -2.045176 |
| C | 7.350679 | -3.714897 | -0.390043 |
| H | 7.050025 | -4.984497 | 1.318773 |
| C | -0.253452 | -4.300469 | -3.474166 |
| H | -1.134506 | -2.704758 | -4.615255 |
| H | 0.365477 | -5.751762 | -2.011138 |
| C | 2.439901 | -0.508656 | -5.723273 |
| H | 4.023710 | -1.650437 | -4.875041 |
| C | 0.833321 | 0.349606 | -4.197202 |
| H | 1.198120 | 0.029367 | -2.137868 |
| H | 8.421000 | -3.850682 | -0.386475 |
| C | 0.769684 | -4.744097 | -4.507945 |
| C | 1.250012 | 0.181156 | -5.514909 |
| H | 2.820778 | -0.660798 | -6.720499 |
| H | -0.098432 | 0.845301 | -3.978960 |
| C | -6.611988 | 0.983470 | -2.378082 |
| C | 0.407500 | -6.170537 | -4.950504 |
| C | 0.783030 | -3.841537 | -5.744247 |
| C | 2.176124 | -4.740689 | -3.898714 |
| C | 0.377388 | 0.722900 | -6.632952 |
| C | -7.089162 | 2.071144 | -1.656004 |
| C | -5.238381 | 0.793707 | -2.537731 |
| H | 1.108209 | -6.519301 | -5.706602 |
| H | -0.595197 | -6.191040 | -5.372229 |
| H | 0.437850 | -6.859066 | -4.110053 |
| H | 1.555285 | -4.179952 | -6.433151 |
| H | 1.000690 | -2.813108 | -5.467874 |
| H | -0.170529 | -3.880322 | -6.265763 |
| H | 2.247842 | -5.432396 | -3.064535 |
| H | 2.424033 | -3.745411 | -3.542059 |
| H | 2.909617 | -5.034525 | -4.647643 |
| C | -0.961916 | -0.027953 | -6.602451 |
| C | 0.125001 | 2.220649 | -6.401762 |
| C | 1.014140 | 0.544831 | -8.014062 |
| C | -6.192357 | 2.941476 | -1.043246 |
| C | -4.326639 | 1.678347 | -1.956919 |
| H | -1.624740 | 0.361146 | -7.372788 |
| H | -1.451708 | 0.080249 | -5.637683 |
| H | -0.800777 | -1.087227 | -6.792626 |
| H | -0.426406 | 2.636042 | -7.242701 |
| H | 1.067778 | 2.757450 | -6.308669 |
| H | -0.462247 | 2.379964 | -5.501907 |
| H | 1.165704 | -0.507511 | -8.241875 |
| H | 1.968490 | 1.063828 | -8.074498 |
| H | 0.355699 | 0.958665 | -8.774909 |
| C | -4.824685 | 2.739470 | -1.195947 |
| C | 4.774295 | 0.341118 | 0.394960 |
| C | 3.849753 | 0.061785 | 1.402841 |
| C | 6.060404 | -0.183165 | 0.414721 |
| C | 4.243938 | -0.793471 | 2.434471 |
| C | 6.446645 | -1.016762 | 1.461757 |
| C | 5.531061 | -1.335231 | 2.458095 |
| H | 3.909617 | 4.474257 | -2.615696 |
| H | 1.833496 | 4.249628 | -3.685709 |
| H | 1.033954 | 2.165449 | -1.537266 |
| N | 2.801849 | 4.211169 | -0.859883 |
| H | 2.623485 | 3.442793 | -0.185646 |
| S | 3.677535 | 5.393709 | -0.059903 |
| O | 2.780017 | 5.960580 | 0.931792 |
| O | 4.329510 | 6.220009 | -1.057502 |
| C | 4.903132 | 4.435888 | 0.819259 |
| C | 6.054809 | 4.021964 | 0.150408 |
| C | 4.612069 | 4.019993 | 2.116298 |
| C | 6.924823 | 3.141950 | 0.785512 |
| H | 6.264913 | 4.380852 | -0.859951 |
| C | 5.479659 | 3.141027 | 2.755122 |
| H | 3.700159 | 4.361187 | 2.608074 |
| C | 6.610362 | 2.710206 | 2.071219 |
| H | 7.828414 | 2.777217 | 0.297013 |
| H | 5.277141 | 2.773388 | 3.761520 |
| N | 7.500211 | 1.730629 | 2.724380 |
| O | 7.170714 | 1.315440 | 3.813117 |
| O | 8.491248 | 1.387735 | 2.119109 |
| F | 3.441550 | -1.129501 | 3.418377 |
| F | 5.889409 | -2.137045 | 3.442327 |
| F | 7.668579 | -1.496685 | 1.510117 |
| F | 4.458767 | 1.133545 | -0.618894 |
| F | 6.923627 | 0.138241 | -0.534337 |
| F | -8.386783 | 2.277776 | -1.552249 |
| F | -6.641378 | 3.970064 | -0.343602 |
| F | -4.016192 | 3.593689 | -0.596611 |
| F | -4.862216 | -0.239434 | -3.256905 |
| F | -7.466414 | 0.146344 | -2.941960 |
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