| Title: | Hydroamination_S_initial_TS294_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490648 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS294_0 | |||
| C | -0.498591 | 4.461805 | -0.027908 |
| C | 0.054807 | 5.830436 | -0.255690 |
| C | 0.310366 | 6.092469 | -1.735588 |
| C | -1.008332 | 5.943883 | -2.519963 |
| H | 1.006507 | 5.861998 | 0.311206 |
| H | 0.703948 | 7.113141 | -1.868170 |
| H | -1.479683 | 6.932844 | -2.605940 |
| C | -1.354817 | 4.176369 | 1.094732 |
| C | -2.022971 | 2.936917 | 1.178297 |
| C | -1.480388 | 5.094054 | 2.160589 |
| C | -2.805298 | 2.639807 | 2.282710 |
| H | -1.960513 | 2.210613 | 0.366020 |
| C | -2.237766 | 4.775716 | 3.275934 |
| H | -0.942531 | 6.043187 | 2.139757 |
| C | -2.912850 | 3.553230 | 3.330114 |
| H | -3.333528 | 1.685751 | 2.324491 |
| H | -2.307454 | 5.480692 | 4.108427 |
| H | -3.548131 | 3.315614 | 4.187075 |
| C | 0.160734 | 3.361174 | -0.764151 |
| H | 1.213619 | 3.384370 | -0.418900 |
| H | -0.208141 | 2.364005 | -0.513905 |
| H | 6.776296 | -0.347825 | -4.210593 |
| C | 5.907880 | -0.732055 | -3.678585 |
| C | 4.979724 | -1.467558 | -4.653507 |
| H | 6.258691 | -1.391152 | -2.890323 |
| H | 5.388138 | 0.104743 | -3.219850 |
| C | 3.771792 | -2.023119 | -3.914520 |
| C | 4.594902 | -0.488991 | -5.766872 |
| C | 5.732308 | -2.650474 | -5.282249 |
| C | 3.539532 | 3.521235 | -2.383163 |
| C | 2.462412 | -1.777795 | -4.313654 |
| C | 3.958677 | -2.858492 | -2.815331 |
| H | 3.995293 | -0.978063 | -6.530860 |
| H | 5.497725 | -0.111568 | -6.243576 |
| H | 4.045437 | 0.358915 | -5.364673 |
| H | 6.598292 | -2.294153 | -5.836426 |
| H | 5.081708 | -3.190065 | -5.967400 |
| H | 6.074461 | -3.344581 | -4.518963 |
| C | 3.576935 | 2.147472 | -2.151358 |
| C | 2.803456 | 4.049789 | -3.431356 |
| H | 4.096436 | 4.191427 | -1.744860 |
| C | 1.384903 | -2.360502 | -3.670717 |
| H | 2.258413 | -1.129521 | -5.149606 |
| C | 2.892136 | -3.457431 | -2.178106 |
| H | 4.953959 | -3.067700 | -2.452300 |
| C | 4.485873 | 1.558868 | -1.156096 |
| C | 2.794948 | 1.336456 | -2.973572 |
| C | 2.044664 | 3.237071 | -4.267990 |
| H | 2.856204 | 5.114470 | -3.602261 |
| C | 1.586771 | -3.235223 | -2.609830 |
| H | 0.384698 | -2.148949 | -4.016047 |
| H | 3.073916 | -4.101294 | -1.329662 |
| C | 4.198105 | 0.320751 | -0.530041 |
| C | 5.706987 | 2.136742 | -0.883379 |
| C | 2.036863 | 1.873002 | -3.991031 |
| H | 2.796070 | 0.268744 | -2.846748 |
| C | 1.288865 | 3.739530 | -5.486336 |
| C | 0.479333 | -3.988663 | -2.007429 |
| O | 2.969311 | -0.301754 | -0.765399 |
| C | 5.100590 | -0.323197 | 0.289399 |
| H | 5.989427 | 3.052513 | -1.380600 |
| C | 6.623143 | 1.564963 | 0.019368 |
| H | 1.436964 | 1.199480 | -4.579423 |
| C | -0.191708 | 3.347822 | -5.379571 |
| C | 1.397767 | 5.256109 | -5.673050 |
| C | 1.897873 | 3.068453 | -6.728610 |
| C | -0.736647 | -3.374266 | -1.641542 |
| C | 0.602317 | -5.341004 | -1.790864 |
| P | 1.940839 | -0.226670 | 0.479595 |
| C | 6.316962 | 0.322788 | 0.634098 |
| C | 4.787647 | -1.705452 | 0.715244 |
| C | 7.854716 | 2.187788 | 0.319486 |
| H | -0.710329 | 3.595596 | -6.303628 |
| H | -0.677755 | 3.876846 | -4.562723 |
| H | -0.313681 | 2.286808 | -5.183149 |
| H | 0.814515 | 5.556918 | -6.540851 |
| H | 2.430641 | 5.550663 | -5.845473 |
| H | 1.018007 | 5.797742 | -4.809709 |
| H | 1.755670 | 1.992604 | -6.699210 |
| H | 2.965442 | 3.272379 | -6.784823 |
| H | 1.425612 | 3.451062 | -7.630864 |
| O | -0.903101 | -1.996685 | -1.829244 |
| C | -1.776017 | -4.065978 | -1.067473 |
| H | 1.517432 | -5.841102 | -2.074361 |
| C | -0.428641 | -6.099741 | -1.206123 |
| O | 2.787080 | -0.873400 | 1.696490 |
| N | 0.754139 | -1.154209 | 0.049982 |
| N | 1.671338 | 1.287633 | 0.868272 |
| C | 7.217285 | -0.211711 | 1.579820 |
| C | 5.633464 | -2.790409 | 0.348224 |
| C | 3.597196 | -1.960929 | 1.358422 |
| H | 8.090819 | 3.123871 | -0.164554 |
| C | 8.721955 | 1.629069 | 1.215492 |
| P | -0.705751 | -1.103019 | -0.493200 |
| C | -2.975677 | -3.341408 | -0.594804 |
| C | -1.640768 | -5.463883 | -0.827282 |
| C | -0.268832 | -7.480737 | -0.961752 |
| S | 1.686850 | 1.973719 | 2.292307 |
| H | 0.180609 | 3.490786 | -1.856159 |
| C | 8.391384 | 0.429042 | 1.864328 |
| H | 6.961960 | -1.134498 | 2.078645 |
| C | 6.830351 | -2.623687 | -0.380837 |
| C | 5.227614 | -4.109144 | 0.685220 |
| C | 3.157347 | -3.269343 | 1.652963 |
| H | 9.657989 | 2.114823 | 1.444270 |
| O | -1.545434 | -1.886387 | 0.640968 |
| N | -1.386476 | 0.305053 | -0.846294 |
| C | -2.830570 | -2.343658 | 0.348102 |
| C | -4.275661 | -3.726839 | -1.017181 |
| C | -2.630751 | -6.238228 | -0.185742 |
| H | 0.655390 | -7.952496 | -1.262965 |
| C | -1.252970 | -8.204833 | -0.350936 |
| O | 1.222654 | 3.352253 | 2.158922 |
| O | 1.096289 | 1.166669 | 3.345332 |
| H | 9.070523 | 0.016529 | 2.594634 |
| H | 7.137508 | -1.631503 | -0.672284 |
| C | 7.600505 | -3.700244 | -0.726164 |
| C | 6.053050 | -5.196650 | 0.326358 |
| C | 3.992666 | -4.313231 | 1.328158 |
| C | 1.842180 | -3.534938 | 2.251838 |
| S | -1.816870 | 0.836077 | -2.266362 |
| C | -3.934280 | -1.857985 | 1.100993 |
| C | -5.395938 | -3.198414 | -0.327379 |
| C | -4.491037 | -4.592297 | -2.110219 |
| C | -2.440264 | -7.573170 | 0.046132 |
| H | -3.548496 | -5.768177 | 0.130175 |
| H | -1.121949 | -9.260170 | -0.163518 |
| H | 8.511501 | -3.553281 | -1.287458 |
| C | 7.216741 | -4.998810 | -0.360960 |
| H | 5.738305 | -6.193206 | 0.600710 |
| H | 3.691549 | -5.324784 | 1.560159 |
| C | 1.358211 | -2.826466 | 3.345267 |
| C | 1.065198 | -4.576489 | 1.748265 |
| O | -0.817737 | 0.689712 | -3.309317 |
| O | -2.392905 | 2.183693 | -2.109746 |
| C | -5.185952 | -2.322231 | 0.752991 |
| C | -3.772974 | -1.026833 | 2.306206 |
| C | -6.691637 | -3.598709 | -0.721160 |
| C | -5.760047 | -4.942181 | -2.481045 |
| H | -3.637266 | -4.966117 | -2.655483 |
| H | -3.207702 | -8.148089 | 0.543125 |
| H | 7.841173 | -5.836006 | -0.635219 |
| C | 0.172556 | -3.200778 | 3.954177 |
| H | 1.918623 | -1.995312 | 3.744578 |
| C | -0.119771 | -4.933852 | 2.355055 |
| H | 1.391121 | -5.111063 | 0.867641 |
| H | -6.048243 | -2.023981 | 1.328558 |
| C | -4.831666 | -0.256714 | 2.793003 |
| C | -2.613615 | -1.073054 | 3.082942 |
| H | -7.539610 | -3.200441 | -0.184381 |
| C | -6.868927 | -4.453537 | -1.772338 |
| H | -5.916577 | -5.594943 | -3.326243 |
| C | -0.578022 | -4.277306 | 3.495508 |
| H | -0.148031 | -2.638781 | 4.815855 |
| H | -0.681655 | -5.755541 | 1.936216 |
| C | -4.764064 | 0.361265 | 4.029805 |
| H | -5.732647 | -0.135536 | 2.209550 |
| C | -2.543106 | -0.424517 | 4.299914 |
| H | -1.759570 | -1.643450 | 2.760839 |
| H | -7.862151 | -4.747788 | -2.074534 |
| C | -1.819064 | -4.795028 | 4.206842 |
| C | -3.625254 | 0.275731 | 4.825005 |
| H | -5.628957 | 0.906011 | 4.371405 |
| H | -1.617744 | -0.488829 | 4.849240 |
| C | 5.454358 | 1.587310 | 3.930104 |
| C | -1.532348 | -6.229602 | 4.677944 |
| C | -2.198687 | -3.956860 | 5.430218 |
| C | -3.012068 | -4.802332 | 3.243175 |
| C | -3.555661 | 0.833519 | 6.236436 |
| C | 6.156789 | 2.606039 | 3.297594 |
| C | 4.110195 | 1.365264 | 3.624505 |
| H | -2.393242 | -6.628500 | 5.210653 |
| H | -0.675517 | -6.241457 | 5.348464 |
| H | -1.316827 | -6.883912 | 3.837456 |
| H | -3.079366 | -4.387098 | 5.903781 |
| H | -2.437882 | -2.936860 | 5.141574 |
| H | -1.395744 | -3.947972 | 6.163752 |
| H | -2.819636 | -5.437578 | 2.383771 |
| H | -3.216950 | -3.796214 | 2.887679 |
| H | -3.899753 | -5.174749 | 3.751143 |
| C | -4.748988 | 1.733252 | 6.573916 |
| C | -3.570331 | -0.363473 | 7.201619 |
| C | -2.259587 | 1.628912 | 6.446820 |
| C | 5.528699 | 3.374723 | 2.321906 |
| C | 3.457127 | 2.148895 | 2.671063 |
| H | -4.615303 | 2.158271 | 7.566608 |
| H | -5.676453 | 1.166007 | 6.579269 |
| H | -4.851072 | 2.553607 | 5.867053 |
| H | -4.471629 | -0.955936 | 7.057774 |
| H | -3.546003 | -0.015410 | 8.232049 |
| H | -2.710189 | -1.006253 | 7.034745 |
| H | -2.165208 | 2.427464 | 5.715626 |
| H | -1.382281 | 0.996176 | 6.355459 |
| H | -2.254875 | 2.066883 | 7.443167 |
| C | 4.194688 | 3.135117 | 2.010208 |
| C | -4.380582 | -0.116800 | -1.910193 |
| C | -3.246809 | -0.181311 | -2.720253 |
| C | -5.559273 | -0.770192 | -2.244996 |
| C | -3.292419 | -0.991704 | -3.854407 |
| C | -5.601195 | -1.551575 | -3.397458 |
| C | -4.461713 | -1.681378 | -4.184265 |
| H | -0.827532 | 5.581224 | -3.543193 |
| H | 1.082186 | 5.405375 | -2.114877 |
| H | -0.614881 | 6.600642 | 0.154366 |
| N | -1.961700 | 5.053456 | -1.831091 |
| H | -2.027069 | 4.087060 | -2.190429 |
| S | -3.522109 | 5.731547 | -1.768168 |
| O | -4.199575 | 5.461308 | -3.022022 |
| O | -3.336023 | 7.098044 | -1.302073 |
| C | -4.370785 | 4.834002 | -0.490680 |
| C | -4.935717 | 3.593489 | -0.779425 |
| C | -4.571594 | 5.477954 | 0.728750 |
| C | -5.703624 | 2.965460 | 0.195982 |
| H | -4.766054 | 3.121103 | -1.748178 |
| C | -5.329703 | 4.846134 | 1.706057 |
| H | -4.140615 | 6.465256 | 0.901654 |
| C | -5.871418 | 3.598278 | 1.421331 |
| H | -6.153018 | 1.989114 | 0.021374 |
| H | -5.494146 | 5.301697 | 2.682513 |
| N | -6.614612 | 2.896592 | 2.482026 |
| O | -6.538666 | 3.346689 | 3.605721 |
| O | -7.237698 | 1.907838 | 2.170442 |
| F | -2.261978 | -1.142902 | -4.655890 |
| F | -4.497784 | -2.440827 | -5.264949 |
| F | -6.716161 | -2.160117 | -3.744663 |
| F | -4.369831 | 0.589795 | -0.790719 |
| F | -6.638116 | -0.626303 | -1.492969 |
| F | 7.412078 | 2.846307 | 3.623255 |
| F | 6.194779 | 4.341214 | 1.710359 |
| F | 3.656805 | 3.885847 | 1.061658 |
| F | 3.505141 | 0.400221 | 4.280781 |
| F | 6.058582 | 0.845036 | 4.843299 |
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