| Title: | Hydroamination_S_initial_TS201_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490639 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS201_0 | |||
| C | 0.370402 | 4.430193 | -1.122529 |
| C | -0.779359 | 5.245273 | -1.691547 |
| C | -0.670166 | 6.734404 | -1.358150 |
| C | -0.240705 | 6.814281 | 0.095255 |
| H | -1.709850 | 4.841632 | -1.269962 |
| H | 0.078806 | 7.241516 | -1.988070 |
| H | -0.007303 | 7.837308 | 0.432618 |
| C | 1.530645 | 4.163972 | -1.990099 |
| C | 2.315642 | 3.015105 | -1.797544 |
| C | 1.830904 | 5.014209 | -3.072839 |
| C | 3.358607 | 2.719206 | -2.673265 |
| H | 2.126968 | 2.340439 | -0.961795 |
| C | 2.887626 | 4.731916 | -3.925905 |
| H | 1.242779 | 5.914955 | -3.250986 |
| C | 3.649687 | 3.575190 | -3.731033 |
| H | 3.945502 | 1.812756 | -2.517527 |
| H | 3.111526 | 5.408809 | -4.754422 |
| H | 4.470164 | 3.339829 | -4.415155 |
| C | 0.015125 | 3.451947 | -0.064230 |
| H | 0.876839 | 3.100584 | 0.522752 |
| H | -0.781543 | 3.838044 | 0.593820 |
| H | -5.557031 | -0.243504 | 5.244292 |
| C | -4.813971 | -0.698672 | 4.591715 |
| C | -3.658820 | -1.265833 | 5.425776 |
| H | -5.301228 | -1.478446 | 4.014657 |
| H | -4.451064 | 0.060347 | 3.903741 |
| C | -2.619846 | -1.910641 | 4.520029 |
| C | -3.083104 | -0.130089 | 6.276887 |
| C | -4.198234 | -2.351159 | 6.370637 |
| C | -2.112876 | 1.665328 | 3.033311 |
| C | -1.270290 | -1.580783 | 4.562685 |
| C | -3.001088 | -2.923577 | 3.642114 |
| H | -2.300709 | -0.494062 | 6.938494 |
| H | -3.872973 | 0.293310 | 6.894992 |
| H | -2.683675 | 0.663979 | 5.650748 |
| H | -4.933594 | -1.926463 | 7.051162 |
| H | -3.387189 | -2.775379 | 6.958843 |
| H | -4.671152 | -3.154826 | 5.812339 |
| C | -3.071826 | 2.320099 | 2.260601 |
| C | -1.109042 | 2.367251 | 3.664770 |
| H | -2.150953 | 0.596810 | 3.160685 |
| C | -0.332706 | -2.254319 | 3.800581 |
| H | -0.915838 | -0.792970 | 5.206769 |
| C | -2.073608 | -3.601918 | 2.878935 |
| H | -4.039748 | -3.206861 | 3.555350 |
| C | -4.173361 | 1.575901 | 1.631224 |
| C | -2.981745 | 3.705345 | 2.155987 |
| C | -1.020121 | 3.753856 | 3.575766 |
| H | -0.382357 | 1.807158 | 4.229035 |
| C | -0.717400 | -3.293857 | 2.960728 |
| H | 0.705269 | -1.973334 | 3.882848 |
| H | -2.408275 | -4.376353 | 2.203918 |
| C | -3.970678 | 0.260185 | 1.144102 |
| C | -5.445712 | 2.095602 | 1.565245 |
| C | -1.978266 | 4.405508 | 2.806595 |
| H | -3.696391 | 4.247848 | 1.554553 |
| C | 0.069190 | 4.471414 | 4.354250 |
| C | 0.262322 | -4.084235 | 2.202608 |
| O | -2.686209 | -0.277962 | 1.201493 |
| C | -5.003842 | -0.520610 | 0.668405 |
| H | -5.647624 | 3.075571 | 1.971556 |
| C | -6.511127 | 1.380152 | 0.985414 |
| H | -1.969265 | 5.482112 | 2.715746 |
| C | 1.434437 | 3.859954 | 4.012352 |
| C | 0.117935 | 5.978387 | 4.077826 |
| C | -0.214280 | 4.276006 | 5.852149 |
| C | 1.320089 | -3.457952 | 1.509764 |
| C | 0.173040 | -5.453533 | 2.121150 |
| P | -1.925413 | -0.480712 | -0.209442 |
| C | -6.292148 | 0.059499 | 0.512096 |
| C | -4.740908 | -1.948890 | 0.378987 |
| C | -7.801052 | 1.942062 | 0.868802 |
| H | 2.219011 | 4.378240 | 4.560565 |
| H | 1.643163 | 3.922520 | 2.945473 |
| H | 1.480455 | 2.806765 | 4.270358 |
| H | 0.916343 | 6.429652 | 4.663698 |
| H | -0.813249 | 6.459492 | 4.368435 |
| H | 0.313748 | 6.196291 | 3.029044 |
| H | -0.206932 | 3.221653 | 6.111283 |
| H | -1.189156 | 4.685088 | 6.110132 |
| H | 0.541659 | 4.781948 | 6.448849 |
| O | 1.434867 | -2.067595 | 1.567850 |
| C | 2.231257 | -4.144764 | 0.742021 |
| H | -0.616435 | -5.968442 | 2.649758 |
| C | 1.081833 | -6.212384 | 1.358574 |
| O | -3.039503 | -1.230302 | -1.106354 |
| N | -0.712282 | -1.393368 | 0.164950 |
| N | -1.672180 | 0.904864 | -0.959158 |
| C | -7.351851 | -0.617638 | -0.127602 |
| C | -5.444529 | -2.992025 | 1.046248 |
| C | -3.715433 | -2.276280 | -0.476838 |
| H | -7.964211 | 2.940733 | 1.246377 |
| C | -8.816556 | 1.247628 | 0.273750 |
| P | 0.842092 | -1.273678 | 0.290601 |
| C | 3.214087 | -3.384814 | -0.063638 |
| C | 2.124657 | -5.561723 | 0.645049 |
| C | 0.955041 | -7.614881 | 1.261560 |
| S | -2.064757 | 1.259003 | -2.451477 |
| H | -0.424971 | 2.563664 | -0.564488 |
| C | -8.583304 | -0.034552 | -0.246398 |
| H | -7.172447 | -1.602959 | -0.530295 |
| C | -6.472606 | -2.753417 | 1.982435 |
| C | -5.058707 | -4.336406 | 0.792652 |
| C | -3.302319 | -3.603754 | -0.723335 |
| H | -9.797495 | 1.687724 | 0.181627 |
| O | 1.383400 | -2.142551 | -0.960990 |
| N | 1.516310 | 0.174326 | 0.385356 |
| C | 2.746551 | -2.441153 | -0.954190 |
| C | 4.610981 | -3.640362 | 0.002756 |
| C | 2.973623 | -6.345120 | -0.164789 |
| H | 0.164089 | -8.098963 | 1.816276 |
| C | 1.803403 | -8.346377 | 0.479601 |
| O | -1.503631 | 2.567013 | -2.784511 |
| O | -1.851643 | 0.189230 | -3.408224 |
| H | -9.383737 | -0.558267 | -0.746141 |
| H | -6.765282 | -1.737623 | 2.197428 |
| C | -7.099744 | -3.789140 | 2.619882 |
| C | -5.734854 | -5.380736 | 1.459640 |
| C | -3.993980 | -4.608422 | -0.088474 |
| C | -2.158985 | -3.880268 | -1.602523 |
| S | 2.269718 | 0.802946 | 1.622324 |
| C | 3.577622 | -1.845205 | -1.936454 |
| C | 5.464051 | -3.028982 | -0.953500 |
| C | 5.182031 | -4.453166 | 1.004374 |
| C | 2.815962 | -7.701832 | -0.245153 |
| H | 3.755318 | -5.863087 | -0.730115 |
| H | 1.696548 | -9.418624 | 0.408433 |
| H | -7.881620 | -3.586602 | 3.336949 |
| C | -6.734062 | -5.116127 | 2.353029 |
| H | -5.438579 | -6.399004 | 1.252681 |
| H | -3.716309 | -5.638206 | -0.261819 |
| C | -1.977147 | -3.201171 | -2.803037 |
| C | -1.228023 | -4.857749 | -1.256545 |
| O | 1.602992 | 0.624362 | 2.899901 |
| O | 2.660180 | 2.178571 | 1.281964 |
| C | 4.914185 | -2.170913 | -1.926774 |
| C | 2.984387 | -1.022687 | -3.004805 |
| C | 6.846876 | -3.310796 | -0.911447 |
| C | 6.529309 | -4.687335 | 1.030010 |
| H | 4.537196 | -4.882648 | 1.756287 |
| H | 3.473343 | -8.284639 | -0.873480 |
| H | -7.242413 | -5.921662 | 2.861757 |
| C | -0.916727 | -3.508111 | -3.634505 |
| H | -2.670080 | -2.435786 | -3.112657 |
| C | -0.181110 | -5.167185 | -2.100075 |
| H | -1.316900 | -5.375746 | -0.312088 |
| H | 5.575280 | -1.742182 | -2.665344 |
| C | 1.968859 | -0.102579 | -2.759284 |
| C | 3.385950 | -1.207730 | -4.326211 |
| H | 7.488527 | -2.853030 | -1.649563 |
| C | 7.366846 | -4.126703 | 0.053733 |
| H | 6.957092 | -5.302865 | 1.806535 |
| C | -0.008308 | -4.509968 | -3.316753 |
| H | -0.823448 | -2.942371 | -4.545949 |
| H | 0.505594 | -5.944240 | -1.797352 |
| C | 1.348520 | 0.564639 | -3.796264 |
| H | 1.651978 | 0.108814 | -1.752846 |
| C | 2.767054 | -0.527381 | -5.359477 |
| H | 4.163078 | -1.923081 | -4.555696 |
| H | 8.426232 | -4.329656 | 0.083366 |
| C | 1.093421 | -4.948111 | -4.268903 |
| C | 1.719339 | 0.357735 | -5.121388 |
| H | 0.540722 | 1.232116 | -3.547701 |
| H | 3.102287 | -0.723071 | -6.365866 |
| C | -6.156716 | 1.005912 | -2.956542 |
| C | 0.751280 | -6.360366 | -4.768848 |
| C | 1.223523 | -4.018613 | -5.478642 |
| C | 2.443519 | -4.977135 | -3.543943 |
| C | 0.930378 | 1.014966 | -6.239487 |
| C | -6.607103 | 2.139872 | -2.291783 |
| C | -4.791916 | 0.711033 | -3.003399 |
| H | 1.513064 | -6.709090 | -5.463420 |
| H | -0.208677 | -6.356833 | -5.280874 |
| H | 0.693078 | -7.061885 | -3.940389 |
| H | 2.058506 | -4.342658 | -6.097818 |
| H | 1.411240 | -2.996291 | -5.159629 |
| H | 0.325189 | -4.043632 | -6.090844 |
| H | 2.660949 | -3.999552 | -3.123780 |
| H | 3.237472 | -5.241109 | -4.240552 |
| H | 2.444841 | -5.706121 | -2.739193 |
| C | 1.708180 | 1.043639 | -7.560701 |
| C | -0.353118 | 0.191243 | -6.422152 |
| C | 0.557804 | 2.457906 | -5.872275 |
| C | -5.695892 | 2.955950 | -1.627201 |
| C | -3.861845 | 1.539752 | -2.372992 |
| H | 1.145783 | 1.604273 | -8.304505 |
| H | 1.862217 | 0.041881 | -7.953362 |
| H | 2.675191 | 1.525113 | -7.429253 |
| H | -0.981644 | 0.638811 | -7.189701 |
| H | -0.910852 | 0.148837 | -5.489256 |
| H | -0.108575 | -0.825338 | -6.725166 |
| H | 1.448470 | 3.025989 | -5.609470 |
| H | -0.134684 | 2.490092 | -5.035951 |
| H | 0.078241 | 2.939642 | -6.722513 |
| C | -4.341663 | 2.646660 | -1.671070 |
| C | 4.764724 | 0.079979 | 0.653375 |
| C | 3.854962 | -0.076192 | 1.700817 |
| C | 6.027607 | -0.497584 | 0.683776 |
| C | 4.234699 | -0.867314 | 2.785352 |
| C | 6.407685 | -1.242534 | 1.795952 |
| C | 5.502065 | -1.450035 | 2.829182 |
| H | -1.024726 | 6.410133 | 0.755241 |
| H | -1.635348 | 7.242361 | -1.512738 |
| H | -0.835740 | 5.067618 | -2.774723 |
| N | 0.938887 | 5.931234 | 0.231480 |
| H | 0.929520 | 5.409411 | 1.113961 |
| S | 2.436408 | 6.836339 | 0.199658 |
| O | 2.340069 | 7.807496 | 1.273281 |
| O | 2.621523 | 7.256745 | -1.172075 |
| C | 3.605389 | 5.594295 | 0.664548 |
| C | 3.763418 | 5.325567 | 2.025586 |
| C | 4.337647 | 4.938796 | -0.320810 |
| C | 4.639212 | 4.319509 | 2.409129 |
| H | 3.210317 | 5.899670 | 2.771823 |
| C | 5.239794 | 3.954182 | 0.069485 |
| H | 4.204943 | 5.193990 | -1.374707 |
| C | 5.356664 | 3.658005 | 1.420930 |
| H | 4.767734 | 4.039752 | 3.454686 |
| H | 5.829161 | 3.402304 | -0.662430 |
| N | 6.282461 | 2.586614 | 1.827650 |
| O | 7.105900 | 2.227749 | 1.015241 |
| O | 6.154399 | 2.128813 | 2.940602 |
| F | 3.437211 | -1.099188 | 3.805139 |
| F | 5.855662 | -2.183871 | 3.870474 |
| F | 7.619229 | -1.754227 | 1.867407 |
| F | 4.461543 | 0.816886 | -0.408307 |
| F | 6.874855 | -0.304420 | -0.309191 |
| F | -7.890266 | 2.443156 | -2.292141 |
| F | -6.117699 | 4.028176 | -0.975146 |
| F | -3.519101 | 3.450626 | -1.011643 |
| F | -4.445216 | -0.368838 | -3.666555 |
| F | -7.025176 | 0.219369 | -3.569126 |
| Charge: |