| Title: | Hydroamination_S_initial_TS344_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490650 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS344_0 | |||
| C | 0.366365 | 4.432633 | -1.119993 |
| C | -0.784270 | 5.244541 | -1.691799 |
| C | -0.678395 | 6.734633 | -1.361832 |
| C | -0.250228 | 6.818860 | 0.091681 |
| H | -1.714422 | 4.840123 | -1.270153 |
| H | 0.069938 | 7.241918 | -1.992328 |
| H | -0.019267 | 7.843169 | 0.426847 |
| C | 1.527528 | 4.165834 | -1.986078 |
| C | 2.311482 | 3.016471 | -1.792329 |
| C | 1.829440 | 5.015532 | -3.068803 |
| C | 3.355358 | 2.719727 | -2.666658 |
| H | 2.121511 | 2.341829 | -0.956859 |
| C | 2.886927 | 4.732228 | -3.920606 |
| H | 1.242227 | 5.916790 | -3.247421 |
| C | 3.648123 | 3.575099 | -3.724418 |
| H | 3.941666 | 1.813094 | -2.509730 |
| H | 3.112179 | 5.408696 | -4.749110 |
| H | 4.469266 | 3.339029 | -4.407495 |
| C | 0.011793 | 3.456114 | -0.059725 |
| H | 0.873734 | 3.106031 | 0.527765 |
| H | -0.785040 | 3.842892 | 0.597726 |
| H | -5.556026 | -0.249520 | 5.245982 |
| C | -4.813080 | -0.704200 | 4.592934 |
| C | -3.656241 | -1.269123 | 5.426194 |
| H | -5.299980 | -1.485060 | 4.017035 |
| H | -4.451964 | 0.054766 | 3.903962 |
| C | -2.616882 | -1.912573 | 4.519917 |
| C | -3.081749 | -0.132128 | 6.276467 |
| C | -4.192994 | -2.355082 | 6.371851 |
| C | -2.117276 | 1.663918 | 3.033204 |
| C | -1.267618 | -1.581492 | 4.562367 |
| C | -2.997357 | -2.925704 | 3.641892 |
| H | -2.298428 | -0.494624 | 6.937784 |
| H | -3.871887 | 0.290353 | 6.894858 |
| H | -2.683861 | 0.662253 | 5.649753 |
| H | -4.928701 | -1.931509 | 7.052703 |
| H | -3.380754 | -2.777541 | 6.959677 |
| H | -4.664734 | -3.159866 | 5.814160 |
| C | -3.077848 | 2.316538 | 2.260683 |
| C | -1.114660 | 2.368074 | 3.664079 |
| H | -2.153006 | 0.595345 | 3.160768 |
| C | -0.329544 | -2.254094 | 3.800031 |
| H | -0.913748 | -0.793439 | 5.206478 |
| C | -2.069410 | -3.602996 | 2.878362 |
| H | -4.035758 | -3.209983 | 3.555311 |
| C | -4.177503 | 1.569781 | 1.631075 |
| C | -2.990944 | 3.701978 | 2.156024 |
| C | -1.028685 | 3.754838 | 3.574697 |
| H | -0.386491 | 1.809598 | 4.228062 |
| C | -0.713443 | -3.293790 | 2.960022 |
| H | 0.708188 | -1.972292 | 3.882346 |
| H | -2.403511 | -4.377549 | 2.203199 |
| C | -3.971446 | 0.254658 | 1.143745 |
| C | -5.451061 | 2.086449 | 1.564603 |
| C | -1.988642 | 4.404389 | 2.806012 |
| H | -3.707055 | 4.242901 | 1.554923 |
| C | 0.060269 | 4.474581 | 4.351625 |
| C | 0.266627 | -4.083320 | 2.201485 |
| O | -2.685782 | -0.280536 | 1.201733 |
| C | -5.002480 | -0.528471 | 0.667330 |
| H | -5.655508 | 3.065850 | 1.971015 |
| C | -6.514476 | 1.368580 | 0.984073 |
| H | -1.981948 | 5.480989 | 2.714913 |
| C | 1.426441 | 3.868304 | 4.004397 |
| C | 0.103170 | 5.982217 | 4.077947 |
| C | -0.217987 | 4.275374 | 5.849964 |
| C | 1.324088 | -3.456417 | 1.508734 |
| C | 0.177692 | -5.452617 | 2.119339 |
| P | -1.923516 | -0.481472 | -0.208619 |
| C | -6.292114 | 0.048556 | 0.510568 |
| C | -4.735964 | -1.955960 | 0.377320 |
| C | -7.805646 | 1.927485 | 0.866833 |
| H | 2.210553 | 4.385146 | 4.554588 |
| H | 1.633629 | 3.938041 | 2.937678 |
| H | 1.475242 | 2.813641 | 4.255721 |
| H | 0.901659 | 6.435097 | 4.662451 |
| H | -0.828910 | 6.459493 | 4.371955 |
| H | 0.295357 | 6.202760 | 3.029044 |
| H | -0.204843 | 3.220689 | 6.107392 |
| H | -1.194030 | 4.679416 | 6.111380 |
| H | 0.537231 | 4.783939 | 6.445345 |
| O | 1.438721 | -2.066041 | 1.567588 |
| C | 2.234971 | -4.142632 | 0.740089 |
| H | -0.611452 | -5.967998 | 2.647982 |
| C | 1.086215 | -6.210844 | 1.355841 |
| O | -3.035618 | -1.232512 | -1.106856 |
| N | -0.709281 | -1.392343 | 0.166609 |
| N | -1.671466 | 0.904784 | -0.957602 |
| C | -7.349875 | -0.630975 | -0.129785 |
| C | -5.437310 | -3.001058 | 1.043859 |
| C | -3.709597 | -2.280478 | -0.478530 |
| H | -7.971364 | 2.925694 | 1.244514 |
| C | -8.819165 | 1.230796 | 0.271025 |
| P | 0.845064 | -1.271653 | 0.291036 |
| C | 3.217464 | -3.382040 | -0.065367 |
| C | 2.128444 | -5.559514 | 0.642082 |
| C | 0.959582 | -7.613299 | 1.257934 |
| S | -2.063629 | 1.258812 | -2.450107 |
| H | -0.427943 | 2.566866 | -0.558698 |
| C | -8.582618 | -0.050746 | -0.249190 |
| H | -7.167941 | -1.615806 | -0.532540 |
| C | -6.465694 | -2.765258 | 1.980411 |
| C | -5.048691 | -4.344424 | 0.789212 |
| C | -3.293816 | -3.606901 | -0.726223 |
| H | -9.801069 | 1.668629 | 0.178399 |
| O | 1.386192 | -2.139682 | -0.961221 |
| N | 1.518763 | 0.176565 | 0.386105 |
| C | 2.749488 | -2.437729 | -0.954999 |
| C | 4.614369 | -3.637637 | 0.000334 |
| C | 2.976862 | -6.342179 | -0.169041 |
| H | 0.169117 | -8.097903 | 1.812890 |
| C | 1.807452 | -8.344088 | 0.474789 |
| O | -1.503729 | 2.567546 | -2.782530 |
| O | -1.848965 | 0.189540 | -3.407037 |
| H | -9.381544 | -0.576258 | -0.749461 |
| H | -6.760316 | -1.750202 | 2.196266 |
| C | -7.090541 | -3.802755 | 2.617213 |
| C | -5.722563 | -5.390661 | 1.455515 |
| C | -3.983517 | -4.613508 | -0.092269 |
| C | -2.150209 | -3.880645 | -1.605920 |
| S | 2.270770 | 0.805212 | 1.624051 |
| C | 3.580262 | -1.840434 | -1.936693 |
| C | 5.467191 | -3.024671 | -0.955123 |
| C | 5.185702 | -4.452155 | 1.000416 |
| C | 2.819321 | -7.698846 | -0.250321 |
| H | 3.758004 | -5.859589 | -0.734659 |
| H | 1.700712 | -9.416301 | 0.402915 |
| H | -7.872667 | -3.602404 | 3.334623 |
| C | -6.722158 | -5.128785 | 2.349274 |
| H | -5.424191 | -6.408156 | 1.247765 |
| H | -3.703848 | -5.642584 | -0.266592 |
| C | -1.969527 | -3.199885 | -2.805672 |
| C | -1.217986 | -4.857469 | -1.261456 |
| O | 1.601050 | 0.628757 | 2.900417 |
| O | 2.663826 | 2.179983 | 1.283433 |
| C | 4.917047 | -2.165329 | -1.927092 |
| C | 2.986660 | -1.017698 | -3.004672 |
| C | 6.850049 | -3.306505 | -0.913869 |
| C | 6.532937 | -4.686604 | 1.025126 |
| H | 4.541118 | -4.882845 | 1.751855 |
| H | 3.476254 | -8.281091 | -0.879642 |
| H | -7.228731 | -5.935753 | 2.857501 |
| C | -0.909128 | -3.504714 | -3.637952 |
| H | -2.663347 | -2.434845 | -3.114128 |
| C | -0.171146 | -5.164841 | -2.105824 |
| H | -1.305866 | -5.376632 | -0.317548 |
| H | 5.578053 | -1.735294 | -2.664976 |
| C | 1.969581 | -0.099290 | -2.759151 |
| C | 3.389429 | -1.200978 | -4.325975 |
| H | 7.491499 | -2.847410 | -1.651325 |
| C | 7.370235 | -4.124234 | 0.049632 |
| H | 6.960908 | -5.303590 | 1.800389 |
| C | 0.000397 | -4.506087 | -3.321848 |
| H | -0.816817 | -2.937751 | -4.548734 |
| H | 0.516496 | -5.941535 | -1.804320 |
| C | 1.348993 | 0.567853 | -3.796021 |
| H | 1.651726 | 0.110959 | -1.752786 |
| C | 2.770259 | -0.520707 | -5.359135 |
| H | 4.167780 | -1.914963 | -4.555563 |
| H | 8.429609 | -4.327355 | 0.078575 |
| C | 1.102011 | -4.942181 | -4.275078 |
| C | 1.720999 | 0.362570 | -5.121064 |
| H | 0.540097 | 1.233985 | -3.547447 |
| H | 3.106540 | -0.715036 | -6.365439 |
| C | -6.154775 | 0.999436 | -2.956940 |
| C | 0.761004 | -6.354288 | -4.776217 |
| C | 1.230411 | -4.011406 | -5.484014 |
| C | 2.452572 | -4.970568 | -3.550940 |
| C | 0.931653 | 1.019582 | -6.239018 |
| C | -6.607387 | 2.132147 | -2.291561 |
| C | -4.789377 | 0.707342 | -3.003754 |
| H | 1.522760 | -6.701570 | -5.471543 |
| H | -0.199227 | -6.351204 | -5.287727 |
| H | 0.703933 | -7.056683 | -3.948425 |
| H | 2.065273 | -4.334064 | -6.104078 |
| H | 1.417363 | -2.989212 | -5.164161 |
| H | 0.331673 | -4.036710 | -6.095611 |
| H | 2.669142 | -3.993294 | -3.129613 |
| H | 3.246418 | -5.232737 | -4.248354 |
| H | 2.455177 | -5.700610 | -2.747155 |
| C | 1.709294 | 1.048954 | -7.560297 |
| C | -0.351430 | 0.195239 | -6.421798 |
| C | 0.558384 | 2.462245 | -5.871403 |
| C | -5.697897 | 2.949560 | -1.626236 |
| C | -3.861042 | 1.537368 | -2.372456 |
| H | 1.146302 | 1.609075 | -8.304038 |
| H | 1.864182 | 0.047319 | -7.952941 |
| H | 2.675880 | 1.531314 | -7.428975 |
| H | -0.980366 | 0.642813 | -7.189006 |
| H | -0.908953 | 0.152034 | -5.488815 |
| H | -0.106366 | -0.821051 | -6.725364 |
| H | 0.078300 | 2.943900 | -6.721392 |
| H | 1.448818 | 3.030756 | -5.608736 |
| H | -0.133843 | 2.493849 | -5.034841 |
| C | -4.343030 | 2.642995 | -1.670024 |
| C | 4.767968 | 0.079544 | 0.662622 |
| C | 3.854146 | -0.076831 | 1.706457 |
| C | 6.029471 | -0.500967 | 0.696384 |
| C | 4.227737 | -0.871896 | 2.790300 |
| C | 6.403366 | -1.249915 | 1.807940 |
| C | 5.493462 | -1.457847 | 2.837348 |
| H | -1.033919 | 6.414599 | 0.752022 |
| H | -1.644557 | 7.240127 | -1.518373 |
| H | -0.839290 | 5.064160 | -2.774603 |
| N | 0.931138 | 5.938617 | 0.230792 |
| H | 0.922438 | 5.419289 | 1.114765 |
| S | 2.426676 | 6.847018 | 0.197839 |
| O | 2.328498 | 7.818690 | 1.270807 |
| O | 2.610438 | 7.266904 | -1.174243 |
| C | 3.597704 | 5.607185 | 0.663198 |
| C | 4.329765 | 4.951091 | -0.321902 |
| C | 3.755768 | 5.339088 | 2.024387 |
| C | 5.230923 | 3.965714 | 0.068720 |
| H | 4.197486 | 5.206260 | -1.375859 |
| C | 4.630855 | 4.332554 | 2.408248 |
| H | 3.202978 | 5.913871 | 2.770349 |
| C | 5.347247 | 3.669680 | 1.420182 |
| H | 5.819384 | 3.412658 | -0.663029 |
| H | 4.759212 | 4.053043 | 3.453879 |
| N | 6.270880 | 2.596601 | 1.827163 |
| O | 6.143890 | 2.141403 | 2.941290 |
| O | 7.091586 | 2.233685 | 1.013783 |
| F | 3.425592 | -1.104809 | 3.806203 |
| F | 5.841354 | -2.195616 | 3.877833 |
| F | 7.613396 | -1.764907 | 1.882585 |
| F | 4.470408 | 0.819831 | -0.398290 |
| F | 6.880963 | -0.307404 | -0.292772 |
| F | -7.891107 | 2.433074 | -2.291983 |
| F | -6.122036 | 4.020517 | -0.973604 |
| F | -3.522057 | 3.448121 | -1.010011 |
| F | -4.440199 | -0.371374 | -3.667466 |
| F | -7.021597 | 0.211562 | -3.570109 |
| Charge: |