| Title: | Hydroamination_S_initial_TS346_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490651 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS346_0 | |||
| C | -3.098057 | -0.096858 | -3.549601 |
| C | -3.206229 | -1.131848 | -4.618387 |
| C | -2.867632 | -2.543816 | -4.112913 |
| C | -3.900786 | -2.966446 | -3.068582 |
| H | -2.449398 | -0.847678 | -5.377033 |
| H | -2.885853 | -3.246162 | -4.961915 |
| H | -4.859665 | -3.186755 | -3.563977 |
| C | -4.089913 | 0.930495 | -3.341118 |
| C | -3.994268 | 1.759907 | -2.200599 |
| C | -5.189948 | 1.104878 | -4.210240 |
| C | -4.963367 | 2.716164 | -1.934630 |
| H | -3.180906 | 1.622176 | -1.487452 |
| C | -6.136482 | 2.085656 | -3.960763 |
| H | -5.305974 | 0.476712 | -5.093866 |
| C | -6.029105 | 2.884043 | -2.818186 |
| H | -4.892075 | 3.318654 | -1.026653 |
| H | -6.976841 | 2.217174 | -4.646532 |
| H | -6.793989 | 3.638121 | -2.610378 |
| C | -1.786825 | 0.014032 | -2.888061 |
| H | -1.841897 | 0.110543 | -1.788185 |
| H | -1.098973 | -0.803079 | -3.138053 |
| H | 3.393290 | -3.540319 | 3.223104 |
| C | 3.888183 | -3.403401 | 4.180280 |
| C | 2.922357 | -2.783033 | 5.196985 |
| H | 4.228489 | -4.375290 | 4.533586 |
| H | 4.759652 | -2.773461 | 4.028005 |
| C | 2.436994 | -1.428053 | 4.704316 |
| C | 1.777949 | -3.772254 | 5.434600 |
| C | 3.656629 | -2.564556 | 6.529717 |
| C | 1.229004 | -5.320506 | -0.091294 |
| C | 1.091585 | -1.092988 | 4.612149 |
| C | 3.364817 | -0.438051 | 4.386136 |
| H | 1.101295 | -3.410651 | 6.205375 |
| H | 2.186928 | -4.724402 | 5.768431 |
| H | 1.218007 | -3.948449 | 4.520015 |
| H | 4.005482 | -3.515827 | 6.926647 |
| H | 2.988482 | -2.110279 | 7.258557 |
| H | 4.515474 | -1.911021 | 6.400523 |
| C | 1.726341 | -4.281509 | 0.695359 |
| C | -0.055068 | -5.789284 | 0.083316 |
| H | 1.838597 | -5.752658 | -0.869107 |
| C | 0.684898 | 0.181759 | 4.262529 |
| H | 0.324711 | -1.821570 | 4.814839 |
| C | 2.967655 | 0.833324 | 4.030935 |
| H | 4.423121 | -0.650960 | 4.422644 |
| C | 3.107976 | -3.820416 | 0.507784 |
| C | 0.880272 | -3.738039 | 1.658393 |
| C | -0.898889 | -5.259003 | 1.055817 |
| H | -0.399462 | -6.582234 | -0.563331 |
| C | 1.616870 | 1.173515 | 3.981912 |
| H | -0.370225 | 0.400672 | 4.227455 |
| H | 3.716360 | 1.569830 | 3.776966 |
| C | 3.487572 | -2.473595 | 0.728232 |
| C | 4.098635 | -4.703946 | 0.134563 |
| C | -0.403849 | -4.219415 | 1.832142 |
| H | 1.211191 | -2.929194 | 2.288068 |
| C | -2.320833 | -5.777372 | 1.190281 |
| C | 1.233050 | 2.554095 | 3.659069 |
| O | 2.535575 | -1.536598 | 1.142308 |
| C | 4.789173 | -2.043663 | 0.586409 |
| H | 3.861381 | -5.750022 | 0.012649 |
| C | 5.423487 | -4.295065 | -0.102756 |
| H | -1.015502 | -3.739824 | 2.576599 |
| C | -2.993855 | -5.288302 | 2.474929 |
| C | -3.103355 | -5.248917 | -0.021596 |
| C | -2.343310 | -7.312317 | 1.203474 |
| C | 0.186661 | 2.836924 | 2.755363 |
| C | 1.918029 | 3.625209 | 4.185247 |
| P | 2.070035 | -0.493866 | 0.003820 |
| C | 5.780252 | -2.936873 | 0.100660 |
| C | 5.116146 | -0.657678 | 0.983082 |
| C | 6.411768 | -5.200950 | -0.546795 |
| H | -3.971863 | -5.755400 | 2.576228 |
| H | -3.120306 | -4.210154 | 2.462036 |
| H | -2.400245 | -5.564337 | 3.343366 |
| H | -4.147978 | -5.554143 | 0.032500 |
| H | -2.675198 | -5.635475 | -0.944429 |
| H | -3.045363 | -4.162174 | -0.041185 |
| H | -1.712997 | -7.689463 | 2.005480 |
| H | -1.991697 | -7.731790 | 0.265481 |
| H | -3.358591 | -7.667636 | 1.368667 |
| O | -0.584930 | 1.792693 | 2.234844 |
| C | -0.110406 | 4.105641 | 2.317932 |
| H | 2.712629 | 3.450051 | 4.896231 |
| C | 1.623945 | 4.952286 | 3.817075 |
| O | 3.473544 | 0.084959 | -0.573778 |
| N | 1.293313 | 0.610003 | 0.812166 |
| N | 1.357548 | -1.251912 | -1.195110 |
| C | 7.091486 | -2.521177 | -0.212781 |
| C | 6.050880 | -0.395264 | 2.023028 |
| C | 4.434430 | 0.385526 | 0.398872 |
| H | 6.136775 | -6.235897 | -0.686742 |
| C | 7.681635 | -4.774174 | -0.815216 |
| P | -0.121871 | 1.265517 | 0.785211 |
| C | -1.078861 | 4.294316 | 1.214525 |
| C | 0.613690 | 5.211029 | 2.851506 |
| C | 2.351088 | 6.034821 | 4.357821 |
| S | 1.614141 | -1.159517 | -2.747680 |
| H | -1.331405 | 0.964405 | -3.235442 |
| C | 8.018396 | -3.420136 | -0.663018 |
| H | 7.350225 | -1.479212 | -0.098978 |
| C | 6.728479 | -1.417300 | 2.721579 |
| C | 6.270372 | 0.951745 | 2.414094 |
| C | 4.656679 | 1.729951 | 0.766886 |
| H | 8.429012 | -5.470470 | -1.163473 |
| O | 0.058879 | 2.615123 | -0.081957 |
| N | -1.387636 | 0.426211 | 0.245860 |
| C | -0.870438 | 3.651571 | 0.010500 |
| C | -2.190006 | 5.173318 | 1.341366 |
| C | 0.405897 | 6.544607 | 2.440224 |
| H | 3.109633 | 5.825467 | 5.098270 |
| C | 2.111572 | 7.316897 | 3.951643 |
| O | 0.651752 | -2.002158 | -3.455422 |
| O | 1.759577 | 0.203169 | -3.242661 |
| H | 9.016432 | -3.091045 | -0.909302 |
| H | 6.557475 | -2.446489 | 2.447166 |
| C | 7.589292 | -1.118986 | 3.742107 |
| C | 7.173745 | 1.225348 | 3.463367 |
| C | 5.571590 | 1.984135 | 1.761384 |
| C | 3.974942 | 2.846225 | 0.098247 |
| S | -2.119341 | -0.674499 | 1.093436 |
| C | -1.526249 | 4.072801 | -1.178525 |
| C | -2.943488 | 5.502725 | 0.185899 |
| C | -2.608252 | 5.676920 | 2.590457 |
| C | 1.135360 | 7.570064 | 2.977379 |
| H | -0.340484 | 6.754568 | 1.690480 |
| H | 2.674448 | 8.138666 | 4.368698 |
| H | 8.094872 | -1.913594 | 4.270789 |
| C | 7.820726 | 0.213395 | 4.114276 |
| H | 7.337515 | 2.255311 | 3.746297 |
| H | 5.764438 | 3.006839 | 2.053280 |
| C | 3.933087 | 2.937554 | -1.287765 |
| C | 3.450262 | 3.897951 | 0.843915 |
| O | -1.387109 | -1.174446 | 2.241790 |
| O | -2.682589 | -1.697831 | 0.192131 |
| C | -2.535496 | 5.000033 | -1.063892 |
| C | -1.071334 | 3.595266 | -2.493559 |
| C | -4.065583 | 6.346991 | 0.317695 |
| C | -3.713610 | 6.476718 | 2.687559 |
| H | -2.052370 | 5.403708 | 3.474962 |
| H | 0.963077 | 8.584391 | 2.648443 |
| H | 8.506915 | 0.429868 | 4.919607 |
| C | 3.431670 | 4.070778 | -1.902234 |
| H | 4.317950 | 2.132227 | -1.892386 |
| C | 2.935471 | 5.016805 | 0.221692 |
| H | 3.441528 | 3.837918 | 1.922428 |
| H | -3.031758 | 5.365806 | -1.950450 |
| C | -1.937043 | 3.486454 | -3.583107 |
| C | 0.270600 | 3.289659 | -2.710609 |
| H | -4.628891 | 6.599158 | -0.569350 |
| C | -4.444644 | 6.822503 | 1.541614 |
| H | -4.032967 | 6.844196 | 3.651369 |
| C | 2.933029 | 5.139914 | -1.165887 |
| H | 3.447162 | 4.108959 | -2.978691 |
| H | 2.549172 | 5.813321 | 0.839691 |
| C | -1.487621 | 3.006383 | -4.799657 |
| H | -2.975272 | 3.763055 | -3.483460 |
| C | 0.716953 | 2.828445 | -3.933642 |
| H | 0.989480 | 3.416597 | -1.920486 |
| H | -5.311215 | 7.459537 | 1.636434 |
| C | 2.443771 | 6.428418 | -1.809174 |
| C | -0.156026 | 2.641073 | -4.997434 |
| H | -2.202519 | 2.914875 | -5.605357 |
| H | 1.758972 | 2.585357 | -4.023983 |
| C | 5.610422 | -1.928873 | -3.414313 |
| C | 3.411198 | 7.553602 | -1.411360 |
| C | 2.395717 | 6.344712 | -3.337500 |
| C | 1.033505 | 6.767361 | -1.309764 |
| C | 0.287623 | 2.039123 | -6.319220 |
| C | 5.659370 | -3.317361 | -3.378864 |
| C | 4.397123 | -1.263564 | -3.235188 |
| H | 3.100538 | 8.494532 | -1.861054 |
| H | 4.418282 | 7.323177 | -1.752627 |
| H | 3.437708 | 7.680219 | -0.332098 |
| H | 2.014135 | 7.281858 | -3.738822 |
| H | 1.734975 | 5.543432 | -3.660719 |
| H | 3.387150 | 6.184074 | -3.754060 |
| H | 1.020864 | 6.919754 | -0.235093 |
| H | 0.342158 | 5.964334 | -1.551270 |
| H | 0.680318 | 7.680568 | -1.785275 |
| C | -0.024037 | 3.011799 | -7.465005 |
| C | 1.783971 | 1.719784 | -6.332445 |
| C | -0.474248 | 0.721178 | -6.524215 |
| C | 4.496995 | -4.040773 | -3.132540 |
| C | 3.218109 | -1.975476 | -2.998784 |
| H | 0.320328 | 2.598498 | -8.410573 |
| H | 0.481961 | 3.960404 | -7.299663 |
| H | -1.090620 | 3.204527 | -7.546874 |
| H | 2.376623 | 2.627388 | -6.244520 |
| H | 2.045098 | 1.236400 | -7.272052 |
| H | 2.032535 | 1.047187 | -5.515059 |
| H | -0.228969 | 0.034391 | -5.715707 |
| H | -0.182437 | 0.264334 | -7.467902 |
| H | -1.549019 | 0.892813 | -6.546490 |
| C | 3.291967 | -3.370028 | -2.942902 |
| C | -4.446844 | -0.677745 | 2.553849 |
| C | -3.617168 | 0.118568 | 1.761715 |
| C | -5.697530 | -0.248119 | 2.979147 |
| C | -4.056140 | 1.408900 | 1.472327 |
| C | -6.129140 | 1.034540 | 2.650448 |
| C | -5.302075 | 1.862721 | 1.902093 |
| H | -3.571202 | -3.874873 | -2.536792 |
| H | -1.847494 | -2.579169 | -3.697121 |
| H | -4.194595 | -1.139916 | -5.097926 |
| N | -4.121968 | -1.874535 | -2.128539 |
| H | -3.479504 | -1.800019 | -1.315210 |
| S | -5.675853 | -1.466836 | -1.704271 |
| O | -6.456378 | -1.412024 | -2.931655 |
| O | -5.561132 | -0.322107 | -0.817805 |
| C | -6.316289 | -2.812810 | -0.724423 |
| C | -5.706402 | -3.077022 | 0.500665 |
| C | -7.441069 | -3.510384 | -1.157776 |
| C | -6.239555 | -4.061190 | 1.323899 |
| H | -4.804182 | -2.537880 | 0.795670 |
| C | -7.972881 | -4.503886 | -0.338935 |
| H | -7.895986 | -3.268093 | -2.120552 |
| C | -7.362500 | -4.756328 | 0.885111 |
| H | -5.795806 | -4.287237 | 2.293370 |
| H | -8.852756 | -5.077487 | -0.632241 |
| N | -7.922068 | -5.815439 | 1.750962 |
| O | -8.945388 | -6.349413 | 1.386923 |
| O | -7.315069 | -6.080825 | 2.763412 |
| F | -3.347237 | 2.269851 | 0.759213 |
| F | -5.702066 | 3.085195 | 1.586867 |
| F | -7.311699 | 1.458530 | 3.048228 |
| F | -4.082779 | -1.908747 | 2.884403 |
| F | -6.472763 | -1.048643 | 3.689663 |
| F | 6.799324 | -3.945262 | -3.590980 |
| F | 4.535616 | -5.363070 | -3.098600 |
| F | 2.224471 | -4.106717 | -2.716008 |
| F | 4.429768 | 0.048766 | -3.312129 |
| F | 6.716684 | -1.239225 | -3.643307 |
| Charge: |