| Title: | Hydroamination_S_initial_TS60_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490613 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS60_0 | |||
| C | -3.033382 | 1.492309 | 1.408717 |
| C | -2.123394 | 0.595023 | 2.189865 |
| C | -1.942711 | 1.105147 | 3.619118 |
| C | -3.329445 | 1.275502 | 4.210723 |
| H | -1.153536 | 0.622201 | 1.662632 |
| H | -1.337359 | 0.390524 | 4.193747 |
| H | -3.793646 | 0.298851 | 4.423197 |
| C | -4.198705 | 0.962348 | 0.663855 |
| C | -4.815905 | 1.720139 | -0.344413 |
| C | -4.761882 | -0.284283 | 0.997800 |
| C | -5.954731 | 1.252199 | -0.994090 |
| H | -4.397108 | 2.678680 | -0.646686 |
| C | -5.908650 | -0.744619 | 0.362332 |
| H | -4.299828 | -0.911097 | 1.762841 |
| C | -6.508929 | 0.024536 | -0.637300 |
| H | -6.416784 | 1.857271 | -1.779008 |
| H | -6.319641 | -1.722614 | 0.624464 |
| H | -7.404826 | -0.342577 | -1.146838 |
| C | -2.399609 | 2.763277 | 0.992259 |
| H | -3.108194 | 3.552354 | 0.721094 |
| H | -1.642723 | 3.118665 | 1.707028 |
| H | 5.246080 | 3.007150 | -4.953289 |
| C | 4.767954 | 2.197006 | -4.405328 |
| C | 4.023899 | 1.273284 | -5.377338 |
| H | 5.535508 | 1.658944 | -3.857315 |
| H | 4.075233 | 2.629541 | -3.688897 |
| C | 3.375214 | 0.121885 | -4.623386 |
| C | 3.009537 | 2.118845 | -6.152543 |
| C | 5.023946 | 0.675822 | -6.380058 |
| C | 1.302461 | 2.952470 | -2.721891 |
| C | 2.027514 | -0.195443 | -4.740905 |
| C | 4.157691 | -0.706488 | -3.820985 |
| H | 2.503752 | 1.526517 | -6.911404 |
| H | 3.527452 | 2.934421 | -6.654422 |
| H | 2.269668 | 2.550447 | -5.483239 |
| H | 5.495590 | 1.468014 | -6.958194 |
| H | 4.513167 | 0.004025 | -7.066914 |
| H | 5.801621 | 0.114164 | -5.868941 |
| C | 1.967367 | 3.721134 | -1.770053 |
| C | 0.094732 | 3.365507 | -3.254943 |
| H | 1.727219 | 2.024050 | -3.068187 |
| C | 1.488481 | -1.308834 | -4.122524 |
| H | 1.361419 | 0.417828 | -5.324299 |
| C | 3.626824 | -1.813770 | -3.193792 |
| H | 5.208523 | -0.497357 | -3.684657 |
| C | 3.282786 | 3.345685 | -1.233029 |
| C | 1.359985 | 4.904950 | -1.353001 |
| C | -0.505657 | 4.553205 | -2.855326 |
| H | -0.375108 | 2.722853 | -3.979212 |
| C | 2.282183 | -2.146485 | -3.348306 |
| H | 0.441524 | -1.522765 | -4.260219 |
| H | 4.262473 | -2.423632 | -2.568056 |
| C | 3.630866 | 1.995784 | -0.988719 |
| C | 4.237531 | 4.304610 | -0.972430 |
| C | 0.147991 | 5.300272 | -1.877871 |
| H | 1.825478 | 5.513242 | -0.594134 |
| C | -1.832714 | 5.039817 | -3.414420 |
| C | 1.760457 | -3.377948 | -2.741761 |
| O | 2.701107 | 0.987544 | -1.262216 |
| C | 4.862848 | 1.625385 | -0.493323 |
| H | 4.026814 | 5.339948 | -1.194776 |
| C | 5.488722 | 3.984160 | -0.414101 |
| H | -0.289237 | 6.217399 | -1.511840 |
| C | -2.887547 | 4.906937 | -2.306089 |
| C | -1.716422 | 6.504550 | -3.860375 |
| C | -2.293903 | 4.210272 | -4.613938 |
| C | 0.506501 | -3.419791 | -2.094663 |
| C | 2.490789 | -4.543843 | -2.772141 |
| P | 1.990938 | 0.379267 | 0.052078 |
| C | 5.804006 | 2.628337 | -0.136001 |
| C | 5.175647 | 0.184640 | -0.370317 |
| C | 6.440129 | 4.982412 | -0.108595 |
| H | -2.962172 | 3.857800 | -2.030913 |
| H | -3.853719 | 5.258916 | -2.665878 |
| H | -2.602574 | 5.484608 | -1.429078 |
| H | -2.651606 | 6.830151 | -4.311546 |
| H | -0.923540 | 6.610714 | -4.597354 |
| H | -1.497903 | 7.165480 | -3.026475 |
| H | -3.232291 | 4.608373 | -4.995862 |
| H | -2.456536 | 3.177438 | -4.322971 |
| H | -1.558931 | 4.245935 | -5.414624 |
| O | -0.316432 | -2.290676 | -2.070608 |
| C | 0.027342 | -4.535467 | -1.453585 |
| H | 3.446036 | -4.557456 | -3.277201 |
| C | 2.033618 | -5.729747 | -2.165855 |
| O | 3.240746 | -0.032746 | 0.996496 |
| N | 1.233898 | -0.891104 | -0.462968 |
| N | 1.208564 | 1.521664 | 0.843724 |
| C | 7.022595 | 2.332321 | 0.511288 |
| C | 6.284519 | -0.389997 | -1.052327 |
| C | 4.331741 | -0.625854 | 0.356432 |
| H | 6.200189 | 6.009812 | -0.338860 |
| C | 7.627799 | 4.660230 | 0.484724 |
| P | -0.218222 | -1.403791 | -0.730622 |
| C | -1.230376 | -4.447901 | -0.679803 |
| C | 0.790479 | -5.738151 | -1.477943 |
| C | 2.806669 | -6.910480 | -2.201898 |
| S | 1.303466 | 1.877757 | 2.380783 |
| H | -1.867795 | 2.482578 | 0.057345 |
| C | 7.912200 | 3.325812 | 0.813878 |
| H | 7.241979 | 1.307421 | 0.770017 |
| C | 7.145637 | 0.355542 | -1.885735 |
| C | 6.507456 | -1.786694 | -0.927813 |
| C | 4.526027 | -2.020163 | 0.469240 |
| H | 8.346304 | 5.429686 | 0.722104 |
| O | -0.464021 | -2.467984 | 0.469484 |
| N | -1.417813 | -0.344054 | -0.828330 |
| C | -1.361358 | -3.525183 | 0.340804 |
| C | -2.299384 | -5.349298 | -0.942812 |
| C | 0.390171 | -6.925692 | -0.830263 |
| H | 3.747138 | -6.893150 | -2.733763 |
| C | 2.383774 | -8.048441 | -1.575450 |
| O | 0.382607 | 2.973854 | 2.672550 |
| O | 1.220940 | 0.708980 | 3.251585 |
| H | 8.838192 | 3.088856 | 1.315263 |
| H | 6.972846 | 1.413168 | -2.010363 |
| C | 8.187161 | -0.244745 | -2.538237 |
| C | 7.599895 | -2.372193 | -1.603521 |
| C | 5.621232 | -2.565363 | -0.160764 |
| C | 3.609095 | -2.884698 | 1.225605 |
| S | -1.902214 | 0.355730 | -2.158386 |
| C | -2.365045 | -3.680412 | 1.337767 |
| C | -3.384352 | -5.415581 | -0.034193 |
| C | -2.346869 | -6.136081 | -2.112609 |
| C | 1.166611 | -8.051416 | -0.879154 |
| H | -0.543609 | -6.942788 | -0.290689 |
| H | 2.982640 | -8.946558 | -1.606199 |
| H | 8.833062 | 0.340328 | -3.176230 |
| C | 8.424504 | -1.619194 | -2.390141 |
| H | 7.764662 | -3.434269 | -1.491449 |
| H | 5.810200 | -3.625725 | -0.072826 |
| C | 3.127510 | -2.543118 | 2.484033 |
| C | 3.260917 | -4.131444 | 0.709761 |
| O | -0.993819 | 0.247130 | -3.286419 |
| O | -2.418352 | 1.690083 | -1.856043 |
| C | -3.336726 | -4.633764 | 1.133531 |
| C | -2.305492 | -2.973608 | 2.627900 |
| C | -4.457813 | -6.288538 | -0.306063 |
| C | -3.412808 | -6.956899 | -2.359619 |
| H | -1.537462 | -6.064461 | -2.823471 |
| H | 0.844518 | -8.951194 | -0.375566 |
| H | 9.255639 | -2.074959 | -2.907538 |
| C | 2.380147 | -3.445889 | 3.220687 |
| H | 3.354918 | -1.580369 | 2.910303 |
| C | 2.507213 | -5.019822 | 1.447095 |
| H | 3.582058 | -4.408359 | -0.283397 |
| H | -4.087136 | -4.810401 | 1.889267 |
| C | -3.455886 | -2.756491 | 3.387557 |
| C | -1.085362 | -2.619053 | 3.206695 |
| H | -5.276115 | -6.337681 | 0.397456 |
| C | -4.473463 | -7.042532 | -1.445677 |
| H | -3.444962 | -7.543184 | -3.265908 |
| C | 2.074060 | -4.711491 | 2.734957 |
| H | 2.056079 | -3.142504 | 4.202506 |
| H | 2.273855 | -5.978642 | 1.009228 |
| C | -3.386128 | -2.280925 | 4.685952 |
| H | -4.427893 | -2.983520 | 2.971641 |
| C | -1.025665 | -2.135832 | 4.498629 |
| H | -0.166993 | -2.748685 | 2.659346 |
| H | -5.302934 | -7.701527 | -1.654215 |
| C | 1.345312 | -5.767591 | 3.552273 |
| C | -2.165797 | -1.990131 | 5.287286 |
| H | -4.308736 | -2.170888 | 5.234988 |
| H | -0.054652 | -1.886817 | 4.896527 |
| C | 5.224817 | 2.532678 | 3.482871 |
| C | 0.073238 | -6.206978 | 2.816345 |
| C | 2.281396 | -6.973854 | 3.723802 |
| C | 0.945511 | -5.273028 | 4.944836 |
| C | -2.027693 | -1.621985 | 6.755761 |
| C | 5.422108 | 3.857443 | 3.111309 |
| C | 3.993750 | 1.915600 | 3.259940 |
| H | -0.460626 | -6.951594 | 3.404087 |
| H | 0.312034 | -6.641800 | 1.850881 |
| H | -0.585994 | -5.357520 | 2.655846 |
| H | 2.550280 | -7.403319 | 2.762645 |
| H | 1.795780 | -7.744553 | 4.319140 |
| H | 3.195589 | -6.671091 | 4.230049 |
| H | 0.246776 | -4.443745 | 4.875356 |
| H | 1.817959 | -4.965582 | 5.516535 |
| H | 0.456788 | -6.079850 | 5.488316 |
| C | -1.285413 | -2.779721 | 7.443576 |
| C | -1.221915 | -0.328222 | 6.935809 |
| C | -3.380282 | -1.438555 | 7.450727 |
| C | 4.397593 | 4.553677 | 2.479543 |
| C | 2.949655 | 2.603518 | 2.635048 |
| H | -1.220542 | -2.601193 | 8.514528 |
| H | -0.277658 | -2.881989 | 7.051916 |
| H | -1.811719 | -3.718282 | 7.281562 |
| H | -1.006835 | -0.179054 | 7.991896 |
| H | -1.786893 | 0.529537 | 6.579615 |
| H | -0.277589 | -0.358947 | 6.401092 |
| H | -3.955005 | -2.361778 | 7.444100 |
| H | -3.963041 | -0.649685 | 6.979265 |
| H | -3.216173 | -1.156874 | 8.488415 |
| C | 3.178139 | 3.925476 | 2.241363 |
| C | -3.937421 | -1.677953 | -2.052756 |
| C | -3.399583 | -0.555555 | -2.676915 |
| C | -5.109689 | -2.275477 | -2.515652 |
| C | -4.073458 | -0.054731 | -3.795091 |
| C | -5.769834 | -1.752690 | -3.619426 |
| C | -5.247307 | -0.634866 | -4.265479 |
| H | -3.320659 | 1.857084 | 5.146705 |
| H | -1.396776 | 2.059970 | 3.624711 |
| H | -2.450699 | -0.452494 | 2.184353 |
| N | -4.165046 | 1.954610 | 3.187644 |
| H | -5.018415 | 1.427156 | 2.990719 |
| S | -4.665107 | 3.542258 | 3.657728 |
| O | -3.456868 | 4.307261 | 3.862005 |
| O | -5.658509 | 3.378899 | 4.700710 |
| C | -5.490743 | 4.082155 | 2.178773 |
| C | -4.890227 | 5.066036 | 1.396432 |
| C | -6.718468 | 3.511495 | 1.842554 |
| C | -5.503646 | 5.444600 | 0.205512 |
| H | -3.946874 | 5.516692 | 1.712970 |
| C | -7.323275 | 3.875805 | 0.645427 |
| H | -7.197130 | 2.782438 | 2.501188 |
| C | -6.692126 | 4.820795 | -0.156542 |
| H | -5.064326 | 6.198235 | -0.448820 |
| H | -8.264159 | 3.429880 | 0.322292 |
| N | -7.299396 | 5.159469 | -1.461443 |
| O | -8.223937 | 4.471662 | -1.833909 |
| O | -6.822794 | 6.087984 | -2.070078 |
| F | -3.618184 | 1.002063 | -4.438367 |
| F | -5.871184 | -0.129666 | -5.315873 |
| F | -6.895979 | -2.297466 | -4.041095 |
| F | -3.413970 | -2.215624 | -0.965543 |
| F | -5.624115 | -3.308934 | -1.865221 |
| F | 6.570314 | 4.453036 | 3.367032 |
| F | 4.573143 | 5.817632 | 2.130362 |
| F | 2.248965 | 4.637706 | 1.639797 |
| F | 3.875820 | 0.674992 | 3.677526 |
| F | 6.201237 | 1.866688 | 4.078697 |
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