| Title: | Hydroamination_R_initial_TS3_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490539 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS3_0 | |||
| C | 0.466234 | 4.151045 | -1.034657 |
| C | 0.931159 | 3.095013 | -1.972715 |
| C | 2.135042 | 3.539002 | -2.797500 |
| C | 3.300322 | 3.855112 | -1.852557 |
| H | 0.058134 | 2.886010 | -2.620356 |
| H | 2.416633 | 2.736558 | -3.496905 |
| H | 3.924285 | 2.961537 | -1.692561 |
| C | 0.132832 | 5.489458 | -1.535030 |
| C | 0.311690 | 6.620255 | -0.719341 |
| C | -0.432823 | 5.644730 | -2.813066 |
| C | -0.035565 | 7.881939 | -1.186165 |
| H | 0.785597 | 6.514052 | 0.259740 |
| C | -0.810241 | 6.907079 | -3.258756 |
| H | -0.642847 | 4.769432 | -3.429726 |
| C | -0.602537 | 8.026916 | -2.453628 |
| H | 0.138197 | 8.758156 | -0.556311 |
| H | -1.273786 | 7.014395 | -4.242844 |
| H | -0.887064 | 9.019411 | -2.814506 |
| C | -0.062624 | 3.753714 | 0.277796 |
| H | -0.250963 | 4.597645 | 0.955770 |
| H | 0.521917 | 2.960831 | 0.761944 |
| H | -5.383616 | -0.239900 | 5.548875 |
| C | -4.686493 | -0.675019 | 4.835019 |
| C | -3.468216 | -1.244692 | 5.572149 |
| H | -5.208822 | -1.447910 | 4.279427 |
| H | -4.380663 | 0.100749 | 4.138337 |
| C | -2.492533 | -1.864218 | 4.582676 |
| C | -2.842066 | -0.117045 | 6.397790 |
| C | -3.926229 | -2.351802 | 6.534758 |
| C | -2.098321 | 1.698529 | 3.136981 |
| C | -1.144497 | -1.527779 | 4.536962 |
| C | -2.930306 | -2.861325 | 3.713181 |
| H | -2.011265 | -0.483630 | 6.995912 |
| H | -3.588826 | 0.289308 | 7.077653 |
| H | -2.495625 | 0.690324 | 5.757406 |
| H | -4.614517 | -1.946617 | 7.273781 |
| H | -3.070325 | -2.775999 | 7.055599 |
| H | -4.429942 | -3.151968 | 5.998677 |
| C | -3.135103 | 2.322676 | 2.443269 |
| C | -1.094365 | 2.438044 | 3.724761 |
| H | -2.078464 | 0.626663 | 3.240769 |
| C | -0.259252 | -2.181696 | 3.698633 |
| H | -0.749903 | -0.750287 | 5.170074 |
| C | -2.055723 | -3.520772 | 2.875215 |
| H | -3.971379 | -3.147789 | 3.692510 |
| C | -4.247154 | 1.548330 | 1.873500 |
| C | -3.110086 | 3.712005 | 2.354039 |
| C | -1.083898 | 3.829771 | 3.671645 |
| H | -0.307343 | 1.904752 | 4.233988 |
| C | -0.697685 | -3.208799 | 2.869860 |
| H | 0.780916 | -1.897036 | 3.712957 |
| H | -2.433798 | -4.284214 | 2.210515 |
| C | -4.036288 | 0.253102 | 1.342207 |
| C | -5.539018 | 2.024876 | 1.894247 |
| C | -2.108218 | 4.447531 | 2.962563 |
| H | -3.875810 | 4.229635 | 1.796560 |
| C | -0.004085 | 4.589238 | 4.421843 |
| C | 0.227753 | -3.992084 | 2.040130 |
| O | -2.737522 | -0.260667 | 1.314464 |
| C | -5.065116 | -0.538364 | 0.878222 |
| H | -5.746543 | 2.988504 | 2.334802 |
| C | -6.613718 | 1.289443 | 1.359038 |
| H | -2.146102 | 5.522160 | 2.877513 |
| C | -0.139208 | 6.108388 | 4.286665 |
| C | -0.122913 | 4.227291 | 5.911451 |
| C | 1.382655 | 4.183837 | 3.900829 |
| C | 1.250831 | -3.370469 | 1.292741 |
| C | 0.117210 | -5.359963 | 1.948289 |
| P | -2.056167 | -0.317312 | -0.145743 |
| C | -6.380064 | -0.003367 | 0.820132 |
| C | -4.761635 | -1.937547 | 0.502385 |
| C | -7.928405 | 1.805367 | 1.346094 |
| H | -0.047515 | 6.419259 | 3.248687 |
| H | 0.658591 | 6.591798 | 4.846416 |
| H | -1.089704 | 6.456336 | 4.685420 |
| H | 0.583988 | 4.810694 | 6.497854 |
| H | 0.085326 | 3.174146 | 6.074662 |
| H | -1.127231 | 4.438785 | 6.273736 |
| H | 2.142457 | 4.534937 | 4.598250 |
| H | 1.566004 | 4.641786 | 2.931326 |
| H | 1.478916 | 3.106599 | 3.791356 |
| O | 1.398960 | -1.982281 | 1.364258 |
| C | 2.103356 | -4.062053 | 0.464207 |
| H | -0.644240 | -5.871198 | 2.519604 |
| C | 0.964764 | -6.121840 | 1.121269 |
| O | -3.164066 | -1.085252 | -1.039005 |
| N | -0.780982 | -1.192733 | 0.081324 |
| N | -1.935698 | 1.141299 | -0.784704 |
| C | -7.453678 | -0.696145 | 0.221291 |
| C | -5.388035 | -3.033734 | 1.160366 |
| C | -3.774187 | -2.183550 | -0.424588 |
| H | -8.102223 | 2.782181 | 1.772437 |
| C | -8.954635 | 1.095123 | 0.789981 |
| P | 0.774143 | -1.150269 | 0.128037 |
| C | 3.061728 | -3.312203 | -0.379005 |
| C | 1.969549 | -5.475238 | 0.352397 |
| C | 0.812152 | -7.521078 | 1.013331 |
| S | -2.426696 | 1.581707 | -2.224710 |
| H | -1.042818 | 3.292946 | 0.009525 |
| C | -8.710643 | -0.157774 | 0.206351 |
| H | -7.266091 | -1.658648 | -0.230294 |
| C | -6.357499 | -2.872485 | 2.172987 |
| C | -4.981779 | -4.351186 | 0.817752 |
| C | -3.336021 | -3.484790 | -0.751903 |
| H | -9.954919 | 1.499766 | 0.778262 |
| O | 1.223604 | -2.008849 | -1.159166 |
| N | 1.531051 | 0.263675 | 0.182471 |
| C | 2.575088 | -2.349862 | -1.238696 |
| C | 4.454400 | -3.593369 | -0.366972 |
| C | 2.752962 | -6.256942 | -0.522761 |
| H | 0.051555 | -8.002680 | 1.610813 |
| C | 1.598164 | -8.251546 | 0.167897 |
| O | -2.057209 | 2.983722 | -2.434834 |
| O | -2.069276 | 0.657376 | -3.289345 |
| H | -9.523267 | -0.692963 | -0.260550 |
| H | -6.658189 | -1.877570 | 2.461700 |
| C | -6.914916 | -3.956877 | 2.793402 |
| C | -5.586744 | -5.448117 | 1.468641 |
| C | -3.962050 | -4.541996 | -0.133720 |
| C | -2.240026 | -3.711877 | -1.703706 |
| S | 2.337924 | 0.810278 | 1.417509 |
| C | 3.378921 | -1.739021 | -2.234752 |
| C | 5.280767 | -2.978446 | -1.343581 |
| C | 5.048389 | -4.434966 | 0.597039 |
| C | 2.570630 | -7.609841 | -0.612524 |
| H | 3.502909 | -5.776323 | -1.131299 |
| H | 1.472065 | -9.321025 | 0.088671 |
| H | -7.652490 | -3.813967 | 3.569344 |
| C | -6.534586 | -5.257939 | 2.433732 |
| H | -5.276505 | -6.445285 | 1.191239 |
| H | -3.662190 | -5.551643 | -0.375416 |
| C | -2.159402 | -3.034225 | -2.915101 |
| C | -1.270636 | -4.673094 | -1.424763 |
| O | 1.728777 | 0.605148 | 2.717624 |
| O | 2.725379 | 2.202020 | 1.127630 |
| C | 4.709764 | -2.093981 | -2.277971 |
| C | 2.801099 | -0.827489 | -3.234704 |
| C | 6.659501 | -3.283615 | -1.360185 |
| C | 6.391467 | -4.691822 | 0.566252 |
| H | 4.425929 | -4.868164 | 1.365336 |
| H | 3.176786 | -8.191755 | -1.291064 |
| H | -6.989560 | -6.102382 | 2.929673 |
| C | -1.172598 | -3.348086 | -3.832612 |
| H | -2.880879 | -2.272109 | -3.162307 |
| C | -0.289350 | -4.977015 | -2.345063 |
| H | -1.281233 | -5.185686 | -0.473588 |
| H | 5.347003 | -1.696421 | -3.053359 |
| C | 3.576308 | 0.163100 | -3.833914 |
| C | 1.480163 | -0.956669 | -3.666466 |
| H | 7.280621 | -2.824182 | -2.114806 |
| C | 7.201235 | -4.126807 | -0.431105 |
| H | 6.837721 | -5.329078 | 1.314085 |
| C | -0.229912 | -4.338749 | -3.582255 |
| H | -1.164722 | -2.805575 | -4.763554 |
| H | 0.430435 | -5.740918 | -2.090591 |
| C | 3.061861 | 0.967847 | -4.836498 |
| H | 4.595618 | 0.320567 | -3.513451 |
| C | 0.960711 | -0.121181 | -4.632679 |
| H | 0.842598 | -1.723176 | -3.261667 |
| H | 8.257158 | -4.347819 | -0.445579 |
| C | 0.794111 | -4.786644 | -4.614353 |
| C | 1.739783 | 0.849211 | -5.256063 |
| H | 3.719863 | 1.692542 | -5.291223 |
| H | -0.079394 | -0.238331 | -4.890883 |
| C | -6.449363 | 0.831814 | -2.713228 |
| C | 0.451518 | -6.229439 | -5.017749 |
| C | 0.786083 | -3.916891 | -5.874846 |
| C | 2.206853 | -4.746263 | -4.019145 |
| C | 1.122231 | 1.703634 | -6.349520 |
| C | -7.029667 | 1.888507 | -2.021253 |
| C | -5.060465 | 0.708589 | -2.771674 |
| H | 1.151986 | -6.586477 | -5.770050 |
| H | -0.553712 | -6.276455 | -5.431341 |
| H | 0.498773 | -6.895664 | -4.160197 |
| H | 1.548023 | -4.274915 | -6.564977 |
| H | 1.008907 | -2.880139 | -5.634341 |
| H | -0.173980 | -3.969865 | -6.382454 |
| H | 2.291615 | -5.398473 | -3.155218 |
| H | 2.459368 | -3.735138 | -3.712216 |
| H | 2.933086 | -5.071478 | -4.761931 |
| C | 0.585748 | 0.774968 | -7.449294 |
| C | -0.035685 | 2.523762 | -5.760614 |
| C | 2.126824 | 2.668054 | -6.987294 |
| C | -6.221975 | 2.797572 | -1.344422 |
| C | -4.235996 | 1.627698 | -2.119154 |
| H | 0.211202 | 1.361470 | -8.285614 |
| H | -0.226035 | 0.158292 | -7.076542 |
| H | 1.376476 | 0.121821 | -7.813327 |
| H | -0.599913 | 2.995277 | -6.562892 |
| H | 0.353833 | 3.305251 | -5.112290 |
| H | -0.713886 | 1.905125 | -5.178241 |
| H | 2.947825 | 2.125214 | -7.450205 |
| H | 2.528624 | 3.364208 | -6.254268 |
| H | 1.629180 | 3.248419 | -7.761408 |
| C | -4.838584 | 2.658631 | -1.392377 |
| C | 4.818984 | 0.185512 | 0.356273 |
| C | 3.923612 | -0.063738 | 1.399407 |
| C | 6.077844 | -0.400450 | 0.318778 |
| C | 4.315438 | -0.952555 | 2.402551 |
| C | 6.465678 | -1.264022 | 1.340907 |
| C | 5.575541 | -1.554233 | 2.368385 |
| H | 3.928033 | 4.658876 | -2.263185 |
| H | 1.882365 | 4.431910 | -3.391758 |
| H | 1.134064 | 2.160814 | -1.420003 |
| N | 2.745698 | 4.295453 | -0.566939 |
| H | 2.617779 | 3.481118 | 0.067372 |
| S | 3.606110 | 5.449406 | 0.311760 |
| O | 2.724147 | 5.880602 | 1.381967 |
| O | 4.180396 | 6.390367 | -0.629245 |
| C | 4.902638 | 4.451450 | 1.032963 |
| C | 5.986257 | 4.073401 | 0.238973 |
| C | 4.715364 | 3.940899 | 2.314682 |
| C | 6.880092 | 3.123460 | 0.721875 |
| H | 6.121939 | 4.507429 | -0.754320 |
| C | 5.614827 | 3.001640 | 2.806754 |
| H | 3.850682 | 4.245572 | 2.904944 |
| C | 6.666400 | 2.598020 | 1.993286 |
| H | 7.724736 | 2.776532 | 0.126168 |
| H | 5.489983 | 2.559536 | 3.795519 |
| N | 7.572954 | 1.542321 | 2.484423 |
| O | 7.329392 | 1.055318 | 3.566040 |
| O | 8.488019 | 1.212170 | 1.763236 |
| F | 3.534728 | -1.263240 | 3.412221 |
| F | 5.934560 | -2.384216 | 3.329065 |
| F | 7.665678 | -1.798400 | 1.335551 |
| F | 4.504062 | 1.001998 | -0.637884 |
| F | 6.913223 | -0.113137 | -0.665004 |
| F | -8.340060 | 2.031385 | -2.010276 |
| F | -6.768713 | 3.802735 | -0.681050 |
| F | -4.119951 | 3.543288 | -0.727877 |
| F | -4.583609 | -0.298684 | -3.468429 |
| F | -7.219186 | -0.041026 | -3.341892 |
| Charge: |