| Title: | Hydroamination_S_second_TS50 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490666 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS50 | |||
| C | 0.222952 | 4.513784 | -1.102947 |
| C | -0.938757 | 5.286070 | -1.657550 |
| C | -1.566509 | 6.169801 | -0.590425 |
| C | -0.421280 | 6.971703 | 0.017410 |
| H | -1.627316 | 4.505212 | -2.029744 |
| H | -2.318078 | 6.848471 | -1.023417 |
| H | -0.080458 | 7.743905 | -0.690896 |
| C | 1.386407 | 4.265912 | -1.974731 |
| C | 2.085268 | 3.049672 | -1.884580 |
| C | 1.798889 | 5.217158 | -2.926920 |
| C | 3.180535 | 2.808871 | -2.708014 |
| H | 1.790183 | 2.274457 | -1.176080 |
| C | 2.897656 | 4.975661 | -3.741631 |
| H | 1.293936 | 6.180551 | -3.006442 |
| C | 3.593643 | 3.768938 | -3.628814 |
| H | 3.710756 | 1.860811 | -2.615672 |
| H | 3.215634 | 5.733994 | -4.461771 |
| H | 4.465719 | 3.580373 | -4.261906 |
| C | -0.093104 | 3.506121 | -0.054578 |
| H | 0.790874 | 3.208179 | 0.530126 |
| H | -0.912246 | 3.821922 | 0.608853 |
| H | -5.056870 | -1.643813 | 7.045083 |
| C | -4.303750 | -2.075935 | 6.389113 |
| C | -3.779854 | -1.014892 | 5.408583 |
| H | -3.489505 | -2.457462 | 7.001640 |
| H | -4.750288 | -2.911746 | 5.856788 |
| C | -2.718540 | -1.671928 | 4.538218 |
| C | -4.940110 | -0.504483 | 4.544831 |
| C | -3.236773 | 0.165242 | 6.219732 |
| C | -2.217595 | 1.674137 | 2.928889 |
| C | -1.372589 | -1.327671 | 4.594071 |
| C | -3.075722 | -2.710941 | 3.681262 |
| H | -4.587093 | 0.235208 | 3.831263 |
| H | -5.696719 | -0.040148 | 5.174919 |
| H | -5.408942 | -1.314481 | 3.994501 |
| H | -4.042184 | 0.597840 | 6.810735 |
| H | -2.844514 | 0.940272 | 5.565703 |
| H | -2.456386 | -0.156123 | 6.905298 |
| C | -3.180236 | 2.305884 | 2.141929 |
| C | -1.250265 | 2.400063 | 3.588432 |
| H | -2.224536 | 0.604625 | 3.047482 |
| C | -0.414834 | -2.011324 | 3.865996 |
| H | -1.038819 | -0.519842 | 5.224353 |
| C | -2.128072 | -3.403554 | 2.957350 |
| H | -4.110129 | -3.005440 | 3.582674 |
| C | -4.239109 | 1.529794 | 1.479590 |
| C | -3.136690 | 3.695236 | 2.060384 |
| C | -1.206182 | 3.789535 | 3.519983 |
| H | -0.516362 | 1.856402 | 4.159262 |
| C | -0.775876 | -3.082362 | 3.056531 |
| H | 0.619175 | -1.715855 | 3.950573 |
| H | -2.442997 | -4.201527 | 2.300445 |
| C | -3.991515 | 0.211859 | 1.018908 |
| C | -5.520898 | 2.017867 | 1.363159 |
| C | -2.172292 | 4.420679 | 2.743368 |
| H | -3.858539 | 4.220180 | 1.451167 |
| C | -0.147843 | 4.526250 | 4.322023 |
| C | 0.219476 | -3.910484 | 2.362493 |
| O | -2.701428 | -0.305877 | 1.120743 |
| C | -4.992893 | -0.598896 | 0.527410 |
| H | -5.759734 | 2.998167 | 1.747880 |
| C | -6.552082 | 1.268892 | 0.764442 |
| H | -2.195805 | 5.498105 | 2.667566 |
| C | 1.237704 | 3.968352 | 3.969565 |
| C | -0.148691 | 6.039401 | 4.079880 |
| C | -0.430053 | 4.286568 | 5.813601 |
| C | 1.300490 | -3.337800 | 1.658901 |
| C | 0.114579 | -5.281546 | 2.363897 |
| P | -1.897172 | -0.513740 | -0.265320 |
| C | -6.289941 | -0.055222 | 0.324532 |
| C | -4.688570 | -2.027196 | 0.285867 |
| C | -7.851300 | 1.797146 | 0.601915 |
| H | 2.001468 | 4.483402 | 4.549056 |
| H | 1.453534 | 4.088158 | 2.908768 |
| H | 1.312695 | 2.905799 | 4.177872 |
| H | 0.624191 | 6.505784 | 4.687531 |
| H | -1.101311 | 6.480647 | 4.364509 |
| H | 0.059098 | 6.286332 | 3.040001 |
| H | -0.381867 | 3.228135 | 6.050557 |
| H | -1.421484 | 4.651252 | 6.075127 |
| H | 0.302450 | 4.808894 | 6.425154 |
| O | 1.442030 | -1.947198 | 1.638443 |
| C | 2.211002 | -4.085340 | 0.949421 |
| H | -0.691519 | -5.752140 | 2.908502 |
| C | 1.023996 | -6.098543 | 1.666115 |
| O | -2.958976 | -1.322109 | -1.179486 |
| N | -0.669353 | -1.385436 | 0.152153 |
| N | -1.671932 | 0.872429 | -1.020935 |
| C | -7.316751 | -0.773050 | -0.324210 |
| C | -5.384089 | -3.059175 | 0.978033 |
| C | -3.634657 | -2.359706 | -0.533464 |
| H | -8.047857 | 2.799550 | 0.952637 |
| C | -8.834403 | 1.065092 | -0.002328 |
| P | 0.881930 | -1.231322 | 0.299771 |
| C | 3.224452 | -3.406397 | 0.111595 |
| C | 2.084349 | -5.504332 | 0.930798 |
| C | 0.878629 | -7.502555 | 1.652064 |
| S | -2.007807 | 1.204931 | -2.529902 |
| H | -0.463095 | 2.597127 | -0.571474 |
| C | -8.558481 | -0.223097 | -0.485777 |
| H | -7.103904 | -1.763131 | -0.698047 |
| C | -6.429367 | -2.806118 | 1.891345 |
| C | -4.970341 | -4.403995 | 0.779864 |
| C | -3.193207 | -3.687415 | -0.719976 |
| H | -9.822798 | 1.479084 | -0.129154 |
| O | 1.451444 | -2.166508 | -0.884352 |
| N | 1.539183 | 0.224823 | 0.293727 |
| C | 2.798146 | -2.525736 | -0.861477 |
| C | 4.608914 | -3.702620 | 0.226814 |
| C | 2.929259 | -6.345672 | 0.176326 |
| H | 0.074364 | -7.941684 | 2.224784 |
| C | 1.725654 | -8.290268 | 0.925465 |
| O | -1.499327 | 2.538725 | -2.841980 |
| O | -1.694743 | 0.147249 | -3.473475 |
| H | -9.334163 | -0.777496 | -0.991404 |
| H | -6.738285 | -1.788258 | 2.071132 |
| C | -7.050040 | -3.830230 | 2.553026 |
| C | -5.641022 | -5.437245 | 1.469230 |
| C | -3.881560 | -4.683613 | -0.068088 |
| C | -2.028896 | -3.991411 | -1.562187 |
| S | 2.270625 | 0.921626 | 1.510627 |
| C | 3.657950 | -2.056654 | -1.890641 |
| C | 5.491303 | -3.218645 | -0.773087 |
| C | 5.138854 | -4.434271 | 1.310085 |
| C | 2.753449 | -7.702488 | 0.174229 |
| H | 3.722023 | -5.909478 | -0.410387 |
| H | 1.605528 | -9.363430 | 0.917034 |
| H | -7.845366 | -3.616887 | 3.251989 |
| C | -6.660304 | -5.159537 | 2.335363 |
| H | -5.323779 | -6.456526 | 1.302230 |
| H | -3.579179 | -5.712606 | -0.199987 |
| C | -1.845993 | -3.399634 | -2.807416 |
| C | -1.091504 | -4.931160 | -1.138627 |
| O | 1.587966 | 0.791279 | 2.786746 |
| O | 2.648633 | 2.284277 | 1.117668 |
| C | 4.978783 | -2.448207 | -1.833345 |
| C | 3.152899 | -1.244024 | -3.008693 |
| C | 6.863621 | -3.538891 | -0.684377 |
| C | 6.477454 | -4.705999 | 1.378745 |
| H | 4.470844 | -4.767410 | 2.090185 |
| H | 3.408266 | -8.329685 | -0.412719 |
| H | -7.165113 | -5.955867 | 2.861765 |
| C | -0.787014 | -3.772706 | -3.615186 |
| H | -2.540443 | -2.656752 | -3.166502 |
| C | -0.038782 | -5.296506 | -1.951665 |
| H | -1.182085 | -5.376060 | -0.157989 |
| H | 5.658153 | -2.166408 | -2.623010 |
| C | 3.998809 | -0.381398 | -3.704582 |
| C | 1.828287 | -1.322732 | -3.442689 |
| H | 7.528556 | -3.176795 | -1.454353 |
| C | 7.344770 | -4.269546 | 0.365354 |
| H | 6.875870 | -5.255254 | 2.218060 |
| C | 0.127434 | -4.742112 | -3.219268 |
| H | -0.697204 | -3.291592 | -4.574959 |
| H | 0.653935 | -6.040161 | -1.586322 |
| C | 3.537610 | 0.376569 | -4.767204 |
| H | 5.031794 | -0.277770 | -3.404527 |
| C | 1.364160 | -0.527515 | -4.469149 |
| H | 1.138277 | -2.010606 | -2.986343 |
| H | 8.396763 | -4.500382 | 0.432053 |
| C | 1.231315 | -5.255027 | -4.131415 |
| C | 2.203464 | 0.345232 | -5.155424 |
| H | 4.242348 | 1.013929 | -5.277511 |
| H | 0.315589 | -0.588335 | -4.711661 |
| C | -6.061946 | 0.752212 | -3.179540 |
| C | 0.895499 | -6.709245 | -4.497998 |
| C | 1.355976 | -4.443623 | -5.424259 |
| C | 2.584490 | -5.210681 | -3.411872 |
| C | 1.626296 | 1.212382 | -6.259132 |
| C | -6.587063 | 1.880430 | -2.561442 |
| C | -4.684516 | 0.520034 | -3.168923 |
| H | 1.656956 | -7.115982 | -5.160466 |
| H | -0.065983 | -6.758054 | -5.004965 |
| H | 0.844018 | -7.332386 | -3.608697 |
| H | 2.177917 | -4.837226 | -6.019733 |
| H | 1.564310 | -3.398316 | -5.208621 |
| H | 0.450005 | -4.513001 | -6.021416 |
| H | 2.586716 | -5.845221 | -2.530743 |
| H | 2.814387 | -4.194412 | -3.104907 |
| H | 3.372635 | -5.555432 | -4.078847 |
| C | 0.931682 | 0.318000 | -7.295950 |
| C | 0.601307 | 2.168735 | -5.632283 |
| C | 2.692137 | 2.042147 | -6.980727 |
| C | -5.738587 | 2.756765 | -1.890080 |
| C | -3.817066 | 1.407803 | -2.530472 |
| H | 0.564919 | 0.920685 | -8.124411 |
| H | 0.086966 | -0.202875 | -6.856517 |
| H | 1.628744 | -0.420298 | -7.688302 |
| H | 0.124562 | 2.765481 | -6.407651 |
| H | 1.088758 | 2.840908 | -4.929283 |
| H | -0.168377 | 1.629704 | -5.086966 |
| H | 3.446461 | 1.401751 | -7.432969 |
| H | 3.172586 | 2.737274 | -6.296789 |
| H | 2.224255 | 2.622936 | -7.773169 |
| C | -4.371037 | 2.509465 | -1.874797 |
| C | 4.755143 | 0.141365 | 0.572285 |
| C | 3.856649 | 0.052210 | 1.637619 |
| C | 6.009080 | -0.454324 | 0.620650 |
| C | 4.237595 | -0.684453 | 2.759701 |
| C | 6.390721 | -1.146486 | 1.765691 |
| C | 5.496061 | -1.283684 | 2.820143 |
| H | -0.689198 | 7.469174 | 0.962803 |
| H | -2.079306 | 5.567885 | 0.175723 |
| H | -0.640066 | 5.892294 | -2.524747 |
| N | 0.713673 | 6.041766 | 0.217474 |
| H | 0.610643 | 5.521543 | 1.096086 |
| S | 2.220700 | 6.932535 | 0.336192 |
| O | 2.058304 | 7.808369 | 1.480650 |
| O | 2.460569 | 7.463759 | -0.988173 |
| C | 3.399495 | 5.678287 | 0.741427 |
| C | 3.612512 | 5.392976 | 2.091237 |
| C | 4.114553 | 5.055089 | -0.277885 |
| C | 4.526648 | 4.402923 | 2.427442 |
| H | 3.077268 | 5.947696 | 2.864053 |
| C | 5.047827 | 4.083197 | 0.063117 |
| H | 3.951223 | 5.330757 | -1.321330 |
| C | 5.220392 | 3.769778 | 1.404359 |
| H | 4.701852 | 4.114971 | 3.464031 |
| H | 5.620176 | 3.555048 | -0.698910 |
| N | 6.177990 | 2.707038 | 1.756745 |
| O | 6.954459 | 2.352166 | 0.897191 |
| O | 6.121004 | 2.249563 | 2.875802 |
| F | 3.448799 | -0.847133 | 3.799685 |
| F | 5.852826 | -1.965300 | 3.895550 |
| F | 7.595875 | -1.671780 | 1.850178 |
| F | 4.449856 | 0.826270 | -0.521298 |
| F | 6.848569 | -0.327006 | -0.389866 |
| F | -7.881791 | 2.123824 | -2.615559 |
| F | -6.232723 | 3.826428 | -1.286614 |
| F | -3.610602 | 3.372961 | -1.214477 |
| F | -4.261867 | -0.558263 | -3.789818 |
| F | -6.870882 | -0.090010 | -3.799631 |
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