| Title: | Hydroamination_R_second_TS69 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490599 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS69 | |||
| C | 0.467445 | 4.151392 | -1.034340 |
| C | 0.933913 | 3.095403 | -1.971600 |
| C | 2.138073 | 3.539439 | -2.796092 |
| C | 3.303657 | 3.855621 | -1.851510 |
| H | 0.061495 | 2.885751 | -2.619873 |
| H | 2.419465 | 2.736913 | -3.495495 |
| H | 3.928016 | 2.962260 | -1.691956 |
| C | 0.135353 | 5.489905 | -1.534889 |
| C | 0.316191 | 6.620764 | -0.719675 |
| C | -0.430511 | 5.645442 | -2.812828 |
| C | -0.029382 | 7.882759 | -1.186956 |
| H | 0.790575 | 6.514359 | 0.259171 |
| C | -0.806425 | 6.908119 | -3.258832 |
| H | -0.641975 | 4.770114 | -3.429002 |
| C | -0.596761 | 8.028003 | -2.454224 |
| H | 0.146105 | 8.759038 | -0.557629 |
| H | -1.270305 | 7.015683 | -4.242739 |
| H | -0.879991 | 9.020786 | -2.815359 |
| C | -0.061158 | 3.754595 | 0.278178 |
| H | -0.249394 | 4.598771 | 0.955904 |
| H | 0.523215 | 2.961600 | 0.762381 |
| H | -5.384679 | -0.242385 | 5.548944 |
| C | -4.687342 | -0.676747 | 4.834826 |
| C | -3.469637 | -1.247866 | 5.571783 |
| H | -5.209646 | -1.448696 | 4.277880 |
| H | -4.380884 | 0.099895 | 4.139376 |
| C | -2.493887 | -1.866739 | 4.581963 |
| C | -2.843229 | -0.121466 | 6.398943 |
| C | -3.928588 | -2.355849 | 6.532957 |
| C | -2.096644 | 1.696483 | 3.139034 |
| C | -1.145729 | -1.530677 | 4.536936 |
| C | -2.931769 | -2.862826 | 3.711346 |
| H | -2.012839 | -0.489151 | 6.996967 |
| H | -3.590043 | 0.284493 | 7.078984 |
| H | -2.496128 | 0.686458 | 5.759599 |
| H | -4.616870 | -1.951136 | 7.272247 |
| H | -3.073092 | -2.781156 | 7.053570 |
| H | -4.432608 | -3.155098 | 5.995782 |
| C | -3.132826 | 2.322047 | 2.445695 |
| C | -1.091644 | 2.434635 | 3.726752 |
| H | -2.078055 | 0.624565 | 3.242536 |
| C | -0.260474 | -2.184044 | 3.698183 |
| H | -0.751072 | -0.753941 | 5.170949 |
| C | -2.057163 | -3.521771 | 2.873005 |
| H | -3.972942 | -3.148901 | 3.690088 |
| C | -4.245755 | 1.549175 | 1.875651 |
| C | -3.106218 | 3.711382 | 2.356915 |
| C | -1.079563 | 3.826373 | 3.674057 |
| H | -0.305043 | 1.900278 | 4.235502 |
| C | -0.699017 | -3.210242 | 2.868351 |
| H | 0.779790 | -1.899733 | 3.713001 |
| H | -2.435301 | -4.284455 | 2.207462 |
| C | -4.036327 | 0.253944 | 1.343813 |
| C | -5.537081 | 2.027197 | 1.896384 |
| C | -2.103365 | 4.445553 | 2.965472 |
| H | -3.871443 | 4.230074 | 1.799733 |
| C | 0.001533 | 4.584312 | 4.423956 |
| C | 0.226403 | -3.993171 | 2.038264 |
| O | -2.738147 | -0.261368 | 1.315919 |
| C | -5.065941 | -0.536031 | 0.879035 |
| H | -5.743575 | 2.990873 | 2.337322 |
| C | -6.612532 | 1.293261 | 1.360617 |
| H | -2.140039 | 5.520264 | 2.880834 |
| C | 1.387405 | 4.178095 | 3.901245 |
| C | -0.132394 | 6.103691 | 4.290156 |
| C | -0.116129 | 4.221284 | 5.913400 |
| C | 1.249755 | -3.371350 | 1.291424 |
| C | 0.115471 | -5.360961 | 1.945541 |
| P | -2.056849 | -0.316902 | -0.144333 |
| C | -6.380269 | 0.000487 | 0.821002 |
| C | -4.763783 | -1.935260 | 0.502276 |
| C | -7.926630 | 1.810700 | 1.347732 |
| H | 1.482530 | 3.100866 | 3.790614 |
| H | 2.148179 | 4.527807 | 4.598320 |
| H | 1.570255 | 4.636816 | 2.932000 |
| H | 0.666131 | 6.585946 | 4.849876 |
| H | -1.082387 | 6.452091 | 4.689733 |
| H | -0.040975 | 6.415386 | 3.252400 |
| H | 0.591737 | 4.803759 | 6.499576 |
| H | 0.091587 | 3.167883 | 6.075609 |
| H | -1.119962 | 4.433177 | 6.276821 |
| O | 1.398258 | -1.983208 | 1.363825 |
| C | 2.102090 | -4.062657 | 0.462457 |
| H | -0.646219 | -5.872324 | 2.516430 |
| C | 0.962900 | -6.122565 | 1.118147 |
| O | -3.165058 | -1.083506 | -1.038305 |
| N | -0.781919 | -1.192993 | 0.081620 |
| N | -1.935998 | 1.142440 | -0.781629 |
| C | -7.454571 | -0.690707 | 0.221555 |
| C | -5.391309 | -3.031292 | 1.159447 |
| C | -3.776355 | -2.181587 | -0.424640 |
| H | -8.099408 | 2.787457 | 1.774632 |
| C | -8.953569 | 1.101969 | 0.790993 |
| P | 0.773245 | -1.150483 | 0.128151 |
| C | 3.060430 | -3.312607 | -0.380589 |
| C | 1.967913 | -5.475747 | 0.349751 |
| C | 0.809890 | -7.521694 | 1.009326 |
| S | -2.425631 | 1.584724 | -2.221420 |
| H | -1.041544 | 3.294022 | 0.009839 |
| C | -8.710915 | -0.150881 | 0.206691 |
| H | -7.268010 | -1.653180 | -0.230528 |
| C | -6.360926 | -2.869775 | 2.171882 |
| C | -4.986094 | -4.348904 | 0.816205 |
| C | -3.339291 | -3.483024 | -0.752624 |
| H | -9.953388 | 1.507767 | 0.779327 |
| O | 1.222339 | -2.008497 | -1.159558 |
| N | 1.530144 | 0.263419 | 0.182996 |
| C | 2.573701 | -2.349832 | -1.239748 |
| C | 4.453005 | -3.594249 | -0.369273 |
| C | 2.751156 | -6.257134 | -0.525850 |
| H | 0.049116 | -8.003454 | 1.606463 |
| C | 1.595746 | -8.251859 | 0.163481 |
| O | -2.054992 | 2.986779 | -2.429572 |
| O | -2.068094 | 0.661442 | -3.287014 |
| H | -9.524079 | -0.684863 | -0.260659 |
| H | -6.660886 | -1.874766 | 2.461033 |
| C | -6.919433 | -3.954036 | 2.791552 |
| C | -5.592164 | -5.445678 | 1.466335 |
| C | -3.966311 | -4.540052 | -0.135144 |
| C | -2.243330 | -3.710415 | -1.704395 |
| S | 2.337694 | 0.809496 | 1.417839 |
| C | 3.377249 | -1.739099 | -2.236110 |
| C | 5.279106 | -2.979431 | -1.346170 |
| C | 5.047155 | -4.436291 | 0.594251 |
| C | 2.568443 | -7.609929 | -0.616474 |
| H | 3.501293 | -5.776380 | -1.134046 |
| H | 1.469349 | -9.321255 | 0.083572 |
| H | -7.657110 | -3.810923 | 3.567357 |
| C | -6.540103 | -5.255224 | 2.431278 |
| H | -5.282712 | -6.442960 | 1.188460 |
| H | -3.667233 | -5.549814 | -0.377332 |
| C | -2.162248 | -3.032290 | -2.915491 |
| C | -1.274497 | -4.672274 | -1.425770 |
| O | 1.728844 | 0.604354 | 2.718080 |
| O | 2.725718 | 2.201079 | 1.128098 |
| C | 4.707934 | -2.094588 | -2.280105 |
| C | 2.799264 | -0.827204 | -3.235643 |
| C | 6.657723 | -3.285129 | -1.363547 |
| C | 6.390121 | -4.693653 | 0.562727 |
| H | 4.424896 | -4.869427 | 1.362752 |
| H | 3.174485 | -8.191582 | -1.295345 |
| H | -6.995934 | -6.099555 | 2.926629 |
| C | -1.175551 | -3.346291 | -3.833063 |
| H | -2.883319 | -2.269699 | -3.162410 |
| C | -0.293284 | -4.976313 | -2.346115 |
| H | -1.285464 | -5.185272 | -0.474816 |
| H | 5.344911 | -1.697157 | -3.055769 |
| C | 3.574597 | 0.163073 | -3.835221 |
| C | 1.478013 | -0.955706 | -3.666643 |
| H | 7.278633 | -2.825754 | -2.118373 |
| C | 7.199603 | -4.128719 | -0.434916 |
| H | 6.836524 | -5.331239 | 1.310193 |
| C | -0.233417 | -4.337558 | -3.583035 |
| H | -1.167308 | -2.803409 | -4.763785 |
| H | 0.426087 | -5.740694 | -2.091904 |
| C | 3.059929 | 0.968209 | -4.837389 |
| H | 4.594171 | 0.320014 | -3.515343 |
| C | 0.958367 | -0.119804 | -4.632393 |
| H | 0.840323 | -1.721976 | -3.261594 |
| H | 8.255441 | -4.350122 | -0.449965 |
| C | 0.790441 | -4.785539 | -4.615254 |
| C | 1.737524 | 0.850303 | -5.256114 |
| H | 3.718018 | 1.692603 | -5.292474 |
| H | -0.081968 | -0.236371 | -4.889915 |
| C | -6.448002 | 0.836114 | -2.713654 |
| C | 0.447191 | -6.228013 | -5.019233 |
| C | 0.782897 | -3.915287 | -5.875406 |
| C | 2.203154 | -4.746047 | -4.019929 |
| C | 1.119630 | 1.705342 | -6.348895 |
| C | -7.028673 | 1.892436 | -2.021364 |
| C | -5.059069 | 0.712812 | -2.771203 |
| H | 1.147535 | -6.585088 | -5.771631 |
| H | -0.558036 | -6.274393 | -5.432904 |
| H | 0.494081 | -6.894594 | -4.161939 |
| H | 1.544705 | -4.273404 | -6.565634 |
| H | 1.006201 | -2.878735 | -5.634483 |
| H | -0.177162 | -3.967604 | -6.383092 |
| H | 2.287550 | -5.398692 | -3.156296 |
| H | 2.456074 | -3.735171 | -3.712510 |
| H | 2.929308 | -5.071231 | -4.762805 |
| C | 0.581025 | 0.777330 | -7.448190 |
| C | -0.036836 | 2.526497 | -5.758562 |
| C | 2.124453 | 2.668871 | -6.987675 |
| C | -6.221383 | 2.801073 | -1.343408 |
| C | -4.234973 | 1.631426 | -2.117428 |
| H | 0.206269 | 1.364302 | -8.284090 |
| H | -0.231062 | 0.161511 | -7.074669 |
| H | 1.370674 | 0.123353 | -7.813078 |
| H | -0.601527 | 2.998683 | -6.560124 |
| H | 0.354233 | 3.307515 | -5.110575 |
| H | -0.714949 | 1.908362 | -5.175524 |
| H | 2.944539 | 2.125282 | -7.451333 |
| H | 2.527557 | 3.364715 | -6.255061 |
| H | 1.626585 | 3.249637 | -7.761348 |
| C | -4.837939 | 2.661993 | -1.390407 |
| C | 4.818009 | 0.182802 | 0.355797 |
| C | 3.922815 | -0.065504 | 1.399277 |
| C | 6.076405 | -0.404179 | 0.318028 |
| C | 4.314343 | -0.954244 | 2.402607 |
| C | 6.464029 | -1.267523 | 1.340436 |
| C | 5.574002 | -1.556827 | 2.368263 |
| H | 3.931007 | 4.659444 | -2.262515 |
| H | 1.885391 | 4.432233 | -3.390491 |
| H | 1.136802 | 2.161459 | -1.418442 |
| N | 2.749736 | 4.295860 | -0.565690 |
| H | 2.620444 | 3.481488 | 0.068129 |
| S | 3.610965 | 5.448210 | 0.313734 |
| O | 2.729378 | 5.879333 | 1.384304 |
| O | 4.186037 | 6.389448 | -0.626522 |
| C | 4.906673 | 4.448613 | 1.034135 |
| C | 5.990433 | 4.071145 | 0.240061 |
| C | 4.718728 | 3.936508 | 2.315140 |
| C | 6.883896 | 3.120490 | 0.722249 |
| H | 6.126554 | 4.506352 | -0.752666 |
| C | 5.617820 | 2.996515 | 2.806514 |
| H | 3.854006 | 4.240872 | 2.905484 |
| C | 6.669725 | 2.593744 | 1.993049 |
| H | 7.728875 | 2.774228 | 0.126648 |
| H | 5.492561 | 2.553483 | 3.794817 |
| N | 7.576326 | 1.537735 | 2.483454 |
| O | 7.333845 | 1.051137 | 3.565490 |
| O | 8.490356 | 1.206932 | 1.761237 |
| F | 3.533635 | -1.264107 | 3.412539 |
| F | 5.932758 | -2.386723 | 3.329115 |
| F | 7.663711 | -1.802632 | 1.334967 |
| F | 4.503383 | 0.999258 | -0.638478 |
| F | 6.911677 | -0.117846 | -0.666113 |
| F | -8.339083 | 2.035406 | -2.011267 |
| F | -6.768581 | 3.805940 | -0.679911 |
| F | -4.119637 | 3.546158 | -0.724814 |
| F | -4.581712 | -0.293982 | -3.468351 |
| F | -7.217482 | -0.036234 | -3.343446 |
| Charge: |