| Title: | Hydroamination_R_initial_TS4_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490540 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS4_0 | |||
| C | 0.464533 | 4.151219 | -1.035487 |
| C | 0.929127 | 3.094677 | -1.973203 |
| C | 2.132638 | 3.538347 | -2.798685 |
| C | 3.297969 | 3.855602 | -1.854210 |
| H | 0.055838 | 2.885108 | -2.620297 |
| H | 2.414334 | 2.735419 | -3.497495 |
| H | 3.922075 | 2.962278 | -1.693312 |
| C | 0.129686 | 5.489042 | -1.536623 |
| C | 0.307430 | 6.620578 | -0.721709 |
| C | -0.436602 | 5.642939 | -2.814557 |
| C | -0.041542 | 7.881559 | -1.189167 |
| H | 0.781699 | 6.515648 | 0.257324 |
| C | -0.815686 | 6.904556 | -3.260910 |
| H | -0.645893 | 4.767083 | -3.430648 |
| C | -0.609105 | 8.025126 | -2.456532 |
| H | 0.131316 | 8.758347 | -0.559858 |
| H | -1.279703 | 7.010687 | -4.244904 |
| H | -0.894987 | 9.017061 | -2.817878 |
| C | -0.063406 | 3.754359 | 0.277570 |
| H | -0.252274 | 4.598640 | 0.954958 |
| H | 0.522291 | 2.962564 | 0.762145 |
| H | -5.381722 | -0.240734 | 5.549460 |
| C | -4.684422 | -0.675646 | 4.835649 |
| C | -3.465706 | -1.244352 | 5.572800 |
| H | -5.206342 | -1.449028 | 4.280357 |
| H | -4.379153 | 0.100096 | 4.138692 |
| C | -2.489797 | -1.863639 | 4.583398 |
| C | -2.840099 | -0.116075 | 6.397989 |
| C | -3.922936 | -2.351417 | 6.535836 |
| C | -2.098494 | 1.699531 | 3.136582 |
| C | -1.141980 | -1.526381 | 4.537314 |
| C | -2.927100 | -2.861377 | 3.714389 |
| H | -2.008972 | -0.481981 | 6.996076 |
| H | -3.586988 | 0.290033 | 7.077857 |
| H | -2.494255 | 0.691310 | 5.757302 |
| H | -4.611339 | -1.946390 | 7.274839 |
| H | -3.066707 | -2.774960 | 7.056675 |
| H | -4.426279 | -3.152042 | 6.000092 |
| C | -3.135849 | 2.322614 | 2.442761 |
| C | -1.095068 | 2.440052 | 3.724011 |
| H | -2.077747 | 0.627717 | 3.240727 |
| C | -0.256458 | -2.180132 | 3.699145 |
| H | -0.747764 | -0.748361 | 5.170017 |
| C | -2.052240 | -3.520649 | 2.876579 |
| H | -3.968004 | -3.148479 | 3.693993 |
| C | -4.247391 | 1.547253 | 1.873381 |
| C | -3.111913 | 3.711937 | 2.353026 |
| C | -1.085769 | 3.831772 | 3.670498 |
| H | -0.307545 | 1.907559 | 4.233306 |
| C | -0.694386 | -3.207870 | 2.870901 |
| H | 0.783540 | -1.894831 | 3.713207 |
| H | -2.429956 | -4.284596 | 2.212255 |
| C | -4.035736 | 0.251883 | 1.342746 |
| C | -5.539555 | 2.023005 | 1.893868 |
| C | -2.110618 | 4.448475 | 2.961263 |
| H | -3.878052 | 4.228770 | 1.795376 |
| C | -0.006523 | 4.592360 | 4.420376 |
| C | 0.231318 | -3.990990 | 2.041312 |
| O | -2.736689 | -0.261154 | 1.315313 |
| C | -5.064061 | -0.540433 | 0.879108 |
| H | -5.747700 | 2.986713 | 2.333956 |
| C | -6.613791 | 1.286656 | 1.358984 |
| H | -2.149375 | 5.523044 | 2.875851 |
| C | 1.380476 | 4.188375 | 3.898936 |
| C | -0.143274 | 6.111370 | 4.285235 |
| C | -0.124482 | 4.230323 | 5.910031 |
| C | 1.253869 | -3.369162 | 1.293382 |
| C | 0.121418 | -5.358963 | 1.950028 |
| P | -2.055219 | -0.318032 | -0.144821 |
| C | -6.379335 | -0.006272 | 0.820708 |
| C | -4.759729 | -1.939613 | 0.503954 |
| C | -7.928793 | 1.801776 | 1.345756 |
| H | 1.477796 | 3.111229 | 3.789438 |
| H | 2.140100 | 4.540214 | 4.596181 |
| H | 1.563094 | 4.646530 | 2.929386 |
| H | 0.654130 | 6.595630 | 4.844820 |
| H | -1.094055 | 6.458288 | 4.684206 |
| H | -0.052170 | 6.422364 | 3.247241 |
| H | 0.581912 | 4.814573 | 6.496207 |
| H | 0.085040 | 3.177431 | 6.073229 |
| H | -1.128938 | 4.440658 | 6.272608 |
| O | 1.401541 | -1.980898 | 1.364522 |
| C | 2.106305 | -4.060629 | 0.464653 |
| H | -0.639584 | -5.870355 | 2.521801 |
| C | 0.969040 | -6.120742 | 1.122989 |
| O | -3.162520 | -1.087217 | -1.037786 |
| N | -0.779419 | -1.192328 | 0.082987 |
| N | -1.935809 | 1.140349 | -0.784552 |
| C | -7.452511 | -0.699993 | 0.222175 |
| C | -5.385538 | -3.035833 | 1.162442 |
| C | -3.772146 | -2.185514 | -0.422906 |
| H | -8.103219 | 2.778688 | 1.771625 |
| C | -8.954576 | 1.090635 | 0.789963 |
| P | 0.775726 | -1.149391 | 0.128418 |
| C | 3.063815 | -3.310631 | -0.379383 |
| C | 1.973133 | -5.473921 | 0.353398 |
| C | 0.817111 | -7.520107 | 1.015699 |
| S | -2.427668 | 1.579670 | -2.224617 |
| H | -1.043206 | 3.292247 | 0.010268 |
| C | -8.709804 | -0.162396 | 0.206944 |
| H | -7.264329 | -1.662600 | -0.228940 |
| C | -6.355048 | -2.874623 | 2.175027 |
| C | -4.978618 | -4.353230 | 0.820410 |
| C | -3.333462 | -3.486693 | -0.749792 |
| H | -9.955106 | 1.494663 | 0.778023 |
| O | 1.224621 | -2.008242 | -1.158805 |
| N | 1.532321 | 0.264759 | 0.181860 |
| C | 2.576200 | -2.348811 | -1.239110 |
| C | 4.456601 | -3.591262 | -0.368207 |
| C | 2.756516 | -6.255574 | -0.521834 |
| H | 0.057047 | -8.001863 | 1.613736 |
| C | 1.603114 | -8.250512 | 0.170202 |
| O | -2.059312 | 2.981842 | -2.435594 |
| O | -2.069840 | 0.655050 | -3.288883 |
| H | -9.522091 | -0.698305 | -0.259719 |
| H | -6.656253 | -1.879733 | 2.463291 |
| C | -6.911861 | -3.959020 | 2.795977 |
| C | -5.582967 | -5.450176 | 1.471843 |
| C | -3.958909 | -4.543945 | -0.131103 |
| C | -2.237662 | -3.713672 | -1.701849 |
| S | 2.339211 | 0.812219 | 1.416524 |
| C | 3.379131 | -1.738078 | -2.235958 |
| C | 5.282062 | -2.976453 | -1.345651 |
| C | 5.051582 | -4.432254 | 0.595721 |
| C | 2.574860 | -7.608607 | -0.610954 |
| H | 3.505919 | -5.774825 | -1.130938 |
| H | 1.477551 | -9.320093 | 0.091482 |
| H | -7.649474 | -3.816135 | 3.571886 |
| C | -6.530857 | -5.260048 | 2.436899 |
| H | -5.272220 | -6.447310 | 1.194886 |
| H | -3.658619 | -5.553548 | -0.372451 |
| C | -2.157849 | -3.036494 | -2.913563 |
| C | -1.267741 | -4.674346 | -1.422908 |
| O | 1.730154 | 0.607698 | 2.716768 |
| O | 2.726568 | 2.203815 | 1.125790 |
| C | 4.710076 | -2.092562 | -2.279984 |
| C | 2.800300 | -0.827161 | -3.235877 |
| C | 6.660892 | -3.281171 | -1.363141 |
| C | 6.394715 | -4.688696 | 0.564050 |
| H | 4.429827 | -4.865342 | 1.364654 |
| H | 3.181000 | -8.190478 | -1.289548 |
| H | -6.985357 | -6.104500 | 2.933259 |
| C | -1.171292 | -3.350300 | -3.831358 |
| H | -2.879766 | -2.274802 | -3.160778 |
| C | -0.286689 | -4.978201 | -2.343484 |
| H | -1.277732 | -5.186565 | -0.471525 |
| H | 5.346608 | -1.695057 | -3.055978 |
| C | 3.574664 | 0.163659 | -3.835789 |
| C | 1.479208 | -0.957195 | -3.666881 |
| H | 7.281299 | -2.821823 | -2.118397 |
| C | 7.203575 | -4.123818 | -0.434127 |
| H | 6.841733 | -5.325504 | 1.311810 |
| C | -0.228042 | -4.340418 | -3.580963 |
| H | -1.164055 | -2.808193 | -4.762539 |
| H | 0.433545 | -5.741674 | -2.088995 |
| C | 3.059205 | 0.967906 | -4.838258 |
| H | 4.594062 | 0.321739 | -3.515915 |
| C | 0.958759 | -0.122231 | -4.633010 |
| H | 0.842314 | -1.723964 | -3.261518 |
| H | 8.259558 | -4.344503 | -0.449289 |
| C | 0.795818 | -4.788202 | -4.613271 |
| C | 1.736941 | 0.848480 | -5.257014 |
| H | 3.716543 | 1.692867 | -5.293518 |
| H | -0.081425 | -0.240001 | -4.890596 |
| C | -6.449884 | 0.826806 | -2.712384 |
| C | 0.453882 | -6.231358 | -5.015927 |
| C | 0.786829 | -3.918976 | -5.874122 |
| C | 2.208762 | -4.746769 | -4.018619 |
| C | 1.118256 | 1.702477 | -6.350162 |
| C | -7.030834 | 1.883793 | -2.021391 |
| C | -5.060907 | 0.704279 | -2.770549 |
| H | 1.154268 | -6.588324 | -5.768338 |
| H | -0.551476 | -6.279113 | -5.429124 |
| H | 0.501830 | -6.897193 | -4.158111 |
| H | 1.548710 | -4.276859 | -6.564391 |
| H | 1.009162 | -2.882000 | -5.634125 |
| H | -0.173395 | -3.972695 | -6.381348 |
| H | 2.294213 | -5.398560 | -3.154445 |
| H | 2.460817 | -3.735367 | -3.712219 |
| H | 2.934900 | -5.071893 | -4.761538 |
| C | 0.581466 | 0.773471 | -7.449492 |
| C | -0.039644 | 2.522102 | -5.760532 |
| C | 2.121949 | 2.667339 | -6.988688 |
| C | -6.223706 | 2.793811 | -1.345172 |
| C | -4.237002 | 1.624391 | -2.118723 |
| H | 0.206057 | 1.359732 | -8.285594 |
| H | -0.229764 | 0.156439 | -7.076127 |
| H | 1.372257 | 0.120679 | -7.814026 |
| H | -0.604637 | 2.993312 | -6.562451 |
| H | 0.349965 | 3.303805 | -5.112522 |
| H | -0.717157 | 1.903195 | -5.177646 |
| H | 2.942918 | 2.124872 | -7.452093 |
| H | 2.523879 | 3.363756 | -6.255985 |
| H | 1.623502 | 3.247390 | -7.762521 |
| C | -4.840232 | 2.655575 | -1.392822 |
| C | 4.819879 | 0.186350 | 0.355085 |
| C | 3.924915 | -0.061692 | 1.398844 |
| C | 6.078661 | -0.399772 | 0.317752 |
| C | 4.317069 | -0.949355 | 2.402854 |
| C | 6.466740 | -1.262419 | 1.340580 |
| C | 5.577034 | -1.551340 | 2.368779 |
| H | 3.925539 | 4.659044 | -2.265674 |
| H | 1.879634 | 4.430671 | -3.393656 |
| H | 1.132477 | 2.160847 | -1.420049 |
| N | 2.743296 | 4.297035 | -0.568953 |
| H | 2.616282 | 3.483100 | 0.066071 |
| S | 3.603403 | 5.452303 | 0.308551 |
| O | 2.721096 | 5.884647 | 1.378040 |
| O | 4.177788 | 6.392164 | -0.633468 |
| C | 4.899602 | 4.455176 | 1.031448 |
| C | 5.982475 | 4.074078 | 0.237889 |
| C | 4.712171 | 3.947824 | 2.314376 |
| C | 6.875249 | 3.124104 | 0.722649 |
| H | 6.118297 | 4.505601 | -0.756474 |
| C | 5.610523 | 3.008457 | 2.808252 |
| H | 3.847987 | 4.254985 | 2.904100 |
| C | 6.661208 | 2.601661 | 1.995259 |
| H | 7.719236 | 2.774562 | 0.127521 |
| H | 5.485294 | 2.568682 | 3.798000 |
| N | 7.566418 | 1.545625 | 2.488089 |
| O | 7.322067 | 1.060286 | 3.570239 |
| O | 8.481315 | 1.213478 | 1.767529 |
| F | 3.536808 | -1.258621 | 3.413289 |
| F | 5.936295 | -2.380377 | 3.330183 |
| F | 7.666617 | -1.797064 | 1.335223 |
| F | 4.504608 | 1.001844 | -0.639789 |
| F | 6.913846 | -0.113376 | -0.666462 |
| F | -8.341301 | 2.026032 | -2.010735 |
| F | -6.771060 | 3.799237 | -0.682696 |
| F | -4.122168 | 3.541171 | -0.728966 |
| F | -4.583434 | -0.303358 | -3.466355 |
| F | -7.219154 | -0.046967 | -3.340426 |
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