| Title: | Mannich_S_initial_TS474_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490125 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C53H48N3O11PSi |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| 117 | |||
|---|---|---|---|
| Mannich_S_initial_TS474_0 | |||
| C | -2.655377 | 2.881112 | -0.481230 |
| H | -3.100848 | 4.242895 | -2.067149 |
| C | -3.378837 | 3.309717 | -1.567614 |
| C | -4.061777 | 0.855276 | -0.344200 |
| C | -3.057145 | 1.665566 | 0.151630 |
| C | -3.186735 | -1.333936 | 0.409724 |
| C | -4.273261 | -0.485223 | 0.277813 |
| C | -4.557954 | -3.161672 | 1.171767 |
| C | -3.315530 | -2.688921 | 0.835355 |
| H | -4.679178 | -4.202117 | 1.487987 |
| O | -1.934214 | -0.908372 | 0.079154 |
| O | -2.375742 | 1.254632 | 1.259491 |
| P | -1.143566 | 0.181008 | 1.053251 |
| O | -0.769171 | -0.350775 | 2.385172 |
| O | -0.111390 | 0.785987 | 0.129526 |
| H | 1.515158 | 1.286007 | 0.057455 |
| H | 3.662271 | 1.858749 | -5.396483 |
| C | 3.426891 | 1.750439 | -4.334046 |
| C | 2.793807 | 1.440127 | -1.608812 |
| C | 2.145463 | 1.386461 | -3.943260 |
| C | 4.394686 | 2.006820 | -3.361842 |
| C | 4.065662 | 1.863386 | -2.019690 |
| C | 1.793489 | 1.239419 | -2.592046 |
| H | 1.356239 | 1.206100 | -4.677546 |
| H | 5.397252 | 2.340204 | -3.641747 |
| H | 4.813175 | 2.118215 | -1.266300 |
| N | 2.506196 | 1.269821 | -0.233350 |
| C | 3.423756 | 1.014515 | 0.714343 |
| H | 4.455828 | 1.049196 | 0.362760 |
| C | 3.232370 | 1.522321 | 2.087393 |
| C | 2.970298 | 2.553978 | 4.677187 |
| C | 4.349186 | 2.025250 | 2.768851 |
| C | 1.981473 | 1.545812 | 2.716012 |
| C | 1.856401 | 2.049108 | 4.006263 |
| C | 4.217579 | 2.544368 | 4.054139 |
| H | 5.325745 | 2.041519 | 2.275882 |
| H | 1.100296 | 1.131262 | 2.225938 |
| H | 0.873853 | 2.036892 | 4.485513 |
| H | 5.092205 | 2.954277 | 4.566003 |
| H | 2.866549 | 2.959793 | 5.687378 |
| O | 0.519636 | 0.908022 | -2.354939 |
| H | 0.240255 | 0.847724 | -1.397317 |
| C | -2.066731 | -3.503572 | 0.843151 |
| C | 3.689021 | -1.110721 | 1.216991 |
| C | 3.104892 | -1.506875 | 0.009832 |
| O | 3.732374 | -1.556615 | -1.124236 |
| Si | 4.757802 | -2.561120 | -2.087861 |
| C | 5.397267 | -3.931394 | -0.996169 |
| C | 6.071286 | -1.392057 | -2.707849 |
| C | 3.683704 | -3.198325 | -3.474848 |
| O | 1.806762 | -1.669598 | -0.019827 |
| C | 1.134811 | -1.989524 | -1.235883 |
| H | 6.074864 | -3.553918 | -0.212141 |
| H | 5.959502 | -4.660424 | -1.608136 |
| H | 4.568417 | -4.477221 | -0.510609 |
| H | 6.741031 | -1.899542 | -3.425209 |
| H | 6.691761 | -1.000867 | -1.882688 |
| H | 5.601748 | -0.532383 | -3.218778 |
| H | 4.307506 | -3.663852 | -4.259403 |
| H | 2.973865 | -3.962770 | -3.113926 |
| H | 3.114194 | -2.373583 | -3.938842 |
| H | 1.404889 | -3.008426 | -1.554819 |
| H | 1.380877 | -1.266572 | -2.024154 |
| H | 0.064716 | -1.934719 | -0.997685 |
| C | -1.381069 | 3.528617 | -0.067832 |
| C | -0.379206 | 3.707795 | -1.032861 |
| C | 0.906538 | 4.088920 | -0.666319 |
| C | 1.174362 | 4.314321 | 0.679433 |
| C | 0.180934 | 4.229429 | 1.650391 |
| C | -1.094521 | 3.829102 | 1.271054 |
| H | -0.584606 | 3.454475 | -2.075631 |
| H | 1.708431 | 4.166069 | -1.402165 |
| N | 2.552396 | 4.602265 | 1.096293 |
| H | 0.428660 | 4.435782 | 2.692103 |
| H | -1.866535 | 3.702626 | 2.032207 |
| C | -1.773846 | -4.363492 | -0.224374 |
| C | -0.506956 | -4.921823 | -0.356220 |
| C | 0.455006 | -4.620363 | 0.605321 |
| C | 0.162655 | -3.846230 | 1.723109 |
| C | -1.105175 | -3.290619 | 1.837996 |
| H | -2.528196 | -4.542339 | -0.995290 |
| H | -0.243475 | -5.539054 | -1.216052 |
| N | 1.846386 | -5.009863 | 0.365579 |
| H | 0.938780 | -3.625861 | 2.455077 |
| H | -1.314033 | -2.599784 | 2.656128 |
| O | 2.727564 | 5.026732 | 2.216996 |
| O | 3.439694 | 4.383452 | 0.295324 |
| O | 2.655585 | -4.826346 | 1.250667 |
| O | 2.128791 | -5.454897 | -0.731714 |
| C | -4.449136 | 2.543115 | -2.099383 |
| C | -4.766371 | 1.277688 | -1.522709 |
| C | -5.160732 | 2.988102 | -3.247339 |
| C | -6.124371 | 2.202834 | -3.829885 |
| H | -4.914126 | 3.967773 | -3.668076 |
| H | -6.662532 | 2.553598 | -4.714856 |
| C | -5.741502 | 0.472602 | -2.176105 |
| C | -6.402996 | 0.923608 | -3.293472 |
| H | -5.962716 | -0.522495 | -1.787142 |
| H | -7.147440 | 0.283610 | -3.775587 |
| C | -5.551766 | -0.951852 | 0.731996 |
| C | -5.692821 | -2.304449 | 1.161385 |
| C | -6.690339 | -0.101340 | 0.800351 |
| C | -7.904666 | -0.575731 | 1.234840 |
| H | -6.587519 | 0.946737 | 0.510304 |
| H | -8.763703 | 0.099229 | 1.285242 |
| C | -6.965401 | -2.769036 | 1.592806 |
| C | -8.050686 | -1.928203 | 1.625660 |
| H | -7.062106 | -3.811623 | 1.911132 |
| H | -9.022983 | -2.295888 | 1.965215 |
| C | 2.915505 | -1.407831 | 2.481298 |
| H | 3.028529 | -2.479711 | 2.733868 |
| H | 3.316084 | -0.822419 | 3.324499 |
| H | 1.841363 | -1.184058 | 2.385861 |
| C | 5.189902 | -1.171479 | 1.352819 |
| H | 5.515317 | -2.169889 | 1.700358 |
| H | 5.714716 | -0.947189 | 0.409550 |
| H | 5.526590 | -0.443925 | 2.112612 |
| Charge: | 0 |
| Multiplicity: | 1 |