| Title: | Hydroamination_R_initial_TS399_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490585 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS399_0 | |||
| C | -0.998883 | 3.790157 | -1.435421 |
| C | -0.146957 | 2.963416 | -2.324646 |
| C | 0.605693 | 3.771476 | -3.386850 |
| C | 1.434438 | 4.840914 | -2.684358 |
| H | -0.826222 | 2.230232 | -2.805431 |
| H | 1.263752 | 3.095710 | -3.955675 |
| H | 2.194202 | 4.353244 | -2.054199 |
| C | -2.154299 | 4.523952 | -1.956987 |
| C | -2.696708 | 5.605653 | -1.232049 |
| C | -2.755109 | 4.147439 | -3.173148 |
| C | -3.800993 | 6.292647 | -1.715233 |
| H | -2.207040 | 5.952658 | -0.320116 |
| C | -3.879698 | 4.824107 | -3.635612 |
| H | -2.396215 | 3.273870 | -3.719111 |
| C | -4.400956 | 5.896283 | -2.913964 |
| H | -4.196503 | 7.145094 | -1.156950 |
| H | -4.354679 | 4.503090 | -4.566200 |
| H | -5.279934 | 6.430227 | -3.286599 |
| C | -0.900077 | 3.542068 | 0.011099 |
| H | -1.441786 | 4.263709 | 0.636959 |
| H | 0.139679 | 3.406588 | 0.338533 |
| H | -3.281673 | 1.036244 | 6.837377 |
| C | -2.447962 | 0.715700 | 6.214826 |
| C | -2.684688 | -0.724987 | 5.753424 |
| H | -2.384100 | 1.391580 | 5.366504 |
| H | -1.539169 | 0.792242 | 6.807015 |
| C | -1.550420 | -1.266897 | 4.896125 |
| C | -2.804505 | -1.612423 | 7.002250 |
| C | -4.001684 | -0.769014 | 4.968526 |
| C | -2.627027 | 1.960550 | 2.599194 |
| C | -0.392807 | -0.548711 | 4.621797 |
| C | -1.627976 | -2.565097 | 4.395385 |
| H | -3.031181 | -2.640609 | 6.733512 |
| H | -3.598166 | -1.244777 | 7.649672 |
| H | -1.870860 | -1.603539 | 7.560729 |
| H | -4.811738 | -0.365304 | 5.573375 |
| H | -4.257117 | -1.787571 | 4.693279 |
| H | -3.925139 | -0.177862 | 4.059456 |
| C | -3.755328 | 1.966683 | 1.781344 |
| C | -2.124988 | 3.136149 | 3.128019 |
| H | -2.149270 | 1.029026 | 2.856369 |
| C | 0.664281 | -1.109677 | 3.926618 |
| H | -0.282076 | 0.467930 | 4.961864 |
| C | -0.580507 | -3.132499 | 3.701027 |
| H | -2.514680 | -3.159541 | 4.558377 |
| C | -4.440783 | 0.719574 | 1.408087 |
| C | -4.306004 | 3.205529 | 1.450138 |
| C | -2.724394 | 4.365178 | 2.873205 |
| H | -1.257766 | 3.067749 | 3.762833 |
| C | 0.597084 | -2.422824 | 3.473997 |
| H | 1.552448 | -0.521011 | 3.763253 |
| H | -0.680489 | -4.139808 | 3.323987 |
| C | -3.748806 | -0.501663 | 1.200470 |
| C | -5.817960 | 0.690528 | 1.397633 |
| C | -3.806673 | 4.371708 | 1.993300 |
| H | -5.142564 | 3.260323 | 0.769846 |
| C | -2.303113 | 5.643603 | 3.580146 |
| C | 1.725978 | -3.086037 | 2.806361 |
| O | -2.351857 | -0.484054 | 1.192684 |
| C | -4.419864 | -1.704318 | 1.091669 |
| H | -6.372620 | 1.591095 | 1.613978 |
| C | -6.540283 | -0.485214 | 1.126480 |
| H | -4.294043 | 5.300640 | 1.738982 |
| C | -3.411776 | 5.983583 | 4.590409 |
| C | -0.985942 | 5.479023 | 4.344429 |
| C | -2.149085 | 6.811904 | 2.597708 |
| C | 2.485115 | -2.427240 | 1.815668 |
| C | 2.063595 | -4.386256 | 3.101977 |
| P | -1.592943 | -0.910879 | -0.172922 |
| C | -5.835782 | -1.704507 | 0.959560 |
| C | -3.670320 | -2.977917 | 1.157863 |
| C | -7.948815 | -0.488287 | 1.035967 |
| H | -4.356213 | 6.165097 | 4.083591 |
| H | -3.146080 | 6.874680 | 5.154715 |
| H | -3.552867 | 5.161062 | 5.288460 |
| H | -0.676127 | 6.441278 | 4.746475 |
| H | -0.196358 | 5.111251 | 3.693749 |
| H | -1.101410 | 4.791233 | 5.178654 |
| H | -1.887749 | 7.715116 | 3.144948 |
| H | -3.074233 | 7.010995 | 2.064055 |
| H | -1.362257 | 6.628632 | 1.869588 |
| O | 2.186422 | -1.099929 | 1.500681 |
| C | 3.501561 | -3.035657 | 1.116312 |
| H | 1.517084 | -4.916872 | 3.868402 |
| C | 3.101690 | -5.057717 | 2.428223 |
| O | -2.425806 | -2.194390 | -0.683342 |
| N | -0.156914 | -1.282450 | 0.316351 |
| N | -1.782146 | 0.184398 | -1.324931 |
| C | -6.562430 | -2.868634 | 0.631854 |
| C | -3.945009 | -3.956888 | 2.154127 |
| C | -2.640399 | -3.187289 | 0.273790 |
| H | -8.477570 | 0.441948 | 1.183020 |
| C | -8.627050 | -1.638109 | 0.743376 |
| P | 1.336992 | -0.860915 | 0.150446 |
| C | 4.150054 | -2.300310 | 0.006182 |
| C | 3.830365 | -4.389458 | 1.407770 |
| C | 3.411732 | -6.402854 | 2.723838 |
| S | -2.406383 | -0.106866 | -2.753566 |
| H | -1.401114 | 2.554176 | 0.132623 |
| C | -7.925115 | -2.832210 | 0.519497 |
| H | -6.024812 | -3.787743 | 0.455890 |
| C | -4.952508 | -3.808476 | 3.130076 |
| C | -3.136443 | -5.124847 | 2.185814 |
| C | -1.809124 | -4.327813 | 0.303562 |
| H | -9.703179 | -1.630980 | 0.664076 |
| O | 1.969141 | -1.923696 | -0.891038 |
| N | 1.683836 | 0.635640 | -0.279166 |
| C | 3.360527 | -1.819082 | -1.017394 |
| C | 5.557986 | -2.115178 | -0.056173 |
| C | 4.814987 | -5.112065 | 0.701576 |
| H | 2.857847 | -6.897605 | 3.508720 |
| C | 4.381701 | -7.070071 | 2.030984 |
| O | -2.294357 | 1.102107 | -3.576367 |
| O | -1.972485 | -1.341812 | -3.376695 |
| H | -8.469074 | -3.725539 | 0.253667 |
| H | -5.565534 | -2.920819 | 3.125202 |
| C | -5.160484 | -4.772376 | 4.078816 |
| C | -3.384890 | -6.103167 | 3.172893 |
| C | -2.089800 | -5.280367 | 1.256708 |
| C | -0.694080 | -4.493764 | -0.636871 |
| S | 2.328737 | 1.798707 | 0.550267 |
| C | 3.907101 | -1.281694 | -2.208978 |
| C | 6.120928 | -1.548264 | -1.229853 |
| C | 6.411616 | -2.440994 | 1.019304 |
| C | 5.082477 | -6.418748 | 1.005568 |
| H | 5.359953 | -4.622796 | -0.090221 |
| H | 4.609926 | -8.100097 | 2.261396 |
| H | -5.933742 | -4.640398 | 4.821296 |
| C | -4.374398 | -5.933404 | 4.099464 |
| H | -2.768386 | -6.990470 | 3.184038 |
| H | -1.493808 | -6.180572 | 1.299579 |
| C | -0.795958 | -4.131716 | -1.976549 |
| C | 0.499120 | -5.073214 | -0.206877 |
| O | 1.732073 | 2.000830 | 1.867690 |
| O | 2.383127 | 2.988620 | -0.305706 |
| C | 5.276368 | -1.174500 | -2.293204 |
| C | 3.043344 | -0.980028 | -3.364098 |
| C | 7.522040 | -1.390283 | -1.306443 |
| C | 7.763568 | -2.260969 | 0.917870 |
| H | 5.979887 | -2.832169 | 1.928213 |
| H | 5.837404 | -6.957812 | 0.452312 |
| H | -4.554365 | -6.685177 | 4.853484 |
| C | 0.240675 | -4.381911 | -2.856557 |
| H | -1.691557 | -3.668236 | -2.357077 |
| C | 1.520689 | -5.333314 | -1.095828 |
| H | 0.633061 | -5.318904 | 0.837043 |
| H | 5.724272 | -0.771329 | -3.189429 |
| C | 3.411967 | -1.427226 | -4.630944 |
| C | 1.826338 | -0.316980 | -3.237963 |
| H | 7.944648 | -0.970753 | -2.207353 |
| C | 8.326031 | -1.746006 | -0.260280 |
| H | 8.406456 | -2.507657 | 1.748860 |
| C | 1.406922 | -5.016356 | -2.448117 |
| H | 0.104300 | -4.075302 | -3.879841 |
| H | 2.417286 | -5.804159 | -0.719867 |
| C | 2.573059 | -1.258586 | -5.718185 |
| H | 4.349235 | -1.949261 | -4.763885 |
| C | 0.989745 | -0.163459 | -4.324879 |
| H | 1.522473 | 0.087620 | -2.288469 |
| H | 9.395421 | -1.617260 | -0.325137 |
| C | 2.501264 | -5.432819 | -3.418083 |
| C | 1.331539 | -0.644498 | -5.585627 |
| H | 2.897985 | -1.640810 | -6.673024 |
| H | 0.036217 | 0.309378 | -4.161037 |
| C | -6.305288 | -1.432972 | -2.519358 |
| C | 2.535613 | -6.968726 | -3.460979 |
| C | 2.253417 | -4.913263 | -4.836496 |
| C | 3.860772 | -4.906432 | -2.943983 |
| C | 0.328761 | -0.560263 | -6.722641 |
| C | -6.972819 | -0.292481 | -2.089548 |
| C | -4.920577 | -1.410237 | -2.703327 |
| H | 3.300947 | -7.308648 | -4.155993 |
| H | 1.573725 | -7.358019 | -3.787899 |
| H | 2.754306 | -7.381455 | -2.479429 |
| H | 3.082495 | -5.203130 | -5.480043 |
| H | 2.179236 | -3.828823 | -4.841934 |
| H | 1.342768 | -5.336489 | -5.253751 |
| H | 4.138513 | -5.339278 | -1.987630 |
| H | 3.826477 | -3.826174 | -2.835713 |
| H | 4.633746 | -5.160241 | -3.667387 |
| C | -0.687960 | -1.691311 | -6.506958 |
| C | -0.403394 | 0.789176 | -6.705319 |
| C | 0.990665 | -0.729226 | -8.095244 |
| C | -6.250051 | 0.857981 | -1.783127 |
| C | -4.188814 | -0.251355 | -2.440271 |
| H | -1.463015 | -1.650529 | -7.269897 |
| H | -1.152762 | -1.605405 | -5.527204 |
| H | -0.193125 | -2.658898 | -6.569317 |
| H | -1.023481 | 0.881263 | -7.595036 |
| H | 0.311616 | 1.610285 | -6.698517 |
| H | -1.051363 | 0.877495 | -5.837999 |
| H | 1.397245 | -1.729562 | -8.219676 |
| H | 1.789558 | -0.003068 | -8.231468 |
| H | 0.252121 | -0.575712 | -8.879408 |
| C | -4.872188 | 0.869340 | -1.962673 |
| C | 4.988866 | 1.565879 | -0.207955 |
| C | 4.064313 | 1.370263 | 0.824634 |
| C | 6.348226 | 1.359085 | -0.004830 |
| C | 4.534404 | 0.899038 | 2.054775 |
| C | 6.803536 | 0.920608 | 1.234490 |
| C | 5.895352 | 0.671226 | 2.256116 |
| H | 1.921278 | 5.522456 | -3.404338 |
| H | -0.092385 | 4.233184 | -4.108620 |
| H | 0.570839 | 2.396498 | -1.717873 |
| N | 0.514051 | 5.562146 | -1.798337 |
| H | -0.199663 | 6.061173 | -2.340508 |
| S | 1.123202 | 6.776550 | -0.756691 |
| O | -0.009560 | 7.127935 | 0.082644 |
| O | 1.783349 | 7.779663 | -1.573080 |
| C | 2.353919 | 5.952122 | 0.216190 |
| C | 3.658305 | 5.893237 | -0.273471 |
| C | 1.997367 | 5.425694 | 1.452537 |
| C | 4.626415 | 5.246698 | 0.481918 |
| H | 3.910844 | 6.349976 | -1.232381 |
| C | 2.969271 | 4.791737 | 2.220185 |
| H | 0.967856 | 5.502261 | 1.806851 |
| C | 4.259341 | 4.710071 | 1.711946 |
| H | 5.656050 | 5.158078 | 0.135190 |
| H | 2.731957 | 4.338949 | 3.182131 |
| N | 5.291229 | 4.015428 | 2.506343 |
| O | 4.971731 | 3.588426 | 3.591924 |
| O | 6.395111 | 3.908917 | 2.015590 |
| F | 3.739220 | 0.681286 | 3.076231 |
| F | 6.328409 | 0.246478 | 3.428654 |
| F | 8.092497 | 0.757826 | 1.442791 |
| F | 4.614034 | 1.978030 | -1.405419 |
| F | 7.211165 | 1.608031 | -0.975608 |
| F | -8.285787 | -0.298163 | -1.970063 |
| F | -6.879210 | 1.937677 | -1.347401 |
| F | -4.226654 | 1.983560 | -1.659721 |
| F | -4.360583 | -2.519165 | -3.131150 |
| F | -6.990968 | -2.530964 | -2.787440 |
| Charge: |