| Title: | Mannich_S_second_TS154 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490214 |
| 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_second_TS154 | |||
| C | -2.627018 | -3.363311 | 0.358566 |
| H | -3.316571 | -5.278454 | 1.011738 |
| C | -3.594730 | -4.253393 | 0.748410 |
| C | -4.319625 | -1.601604 | 0.076892 |
| C | -3.003952 | -2.032856 | 0.011805 |
| C | -3.911586 | 0.824583 | 0.259865 |
| C | -4.637056 | -0.200451 | -0.319566 |
| C | -5.076727 | 2.502874 | -1.000924 |
| C | -4.088842 | 2.195035 | -0.095178 |
| H | -5.254108 | 3.547601 | -1.274458 |
| O | -2.951241 | 0.512716 | 1.174773 |
| O | -2.019254 | -1.189842 | -0.403642 |
| P | -1.481955 | 0.041908 | 0.583527 |
| O | -0.882060 | 1.074308 | -0.306910 |
| O | -0.748317 | -0.538603 | 1.763059 |
| H | 4.099620 | -1.218456 | 1.234895 |
| H | 1.526233 | 3.596994 | 3.233454 |
| C | 2.132918 | 2.797806 | 2.798324 |
| C | 3.657643 | 0.779867 | 1.619334 |
| C | 1.554272 | 1.564066 | 2.523581 |
| C | 3.480978 | 3.024474 | 2.513085 |
| C | 4.239323 | 2.011378 | 1.933963 |
| C | 2.309316 | 0.535851 | 1.940283 |
| H | 0.501634 | 1.369760 | 2.740050 |
| H | 3.943054 | 3.986024 | 2.749446 |
| H | 5.303778 | 2.176286 | 1.746154 |
| N | 4.407541 | -0.268040 | 1.019758 |
| C | 5.422140 | -0.064510 | 0.177448 |
| H | 5.649551 | 0.990022 | 0.011294 |
| C | 6.565117 | -0.979909 | 0.054560 |
| C | 8.825108 | -2.615044 | -0.224868 |
| C | 7.804161 | -0.431347 | -0.313839 |
| C | 6.475726 | -2.357588 | 0.296369 |
| C | 7.599531 | -3.165585 | 0.152017 |
| C | 8.926886 | -1.242614 | -0.452350 |
| H | 7.893850 | 0.646690 | -0.476209 |
| H | 5.528488 | -2.820992 | 0.580304 |
| H | 7.511073 | -4.239957 | 0.333346 |
| H | 9.886196 | -0.799669 | -0.733440 |
| H | 9.704329 | -3.255865 | -0.336075 |
| O | 1.819610 | -0.676866 | 1.679083 |
| H | 0.808509 | -0.676458 | 1.754660 |
| C | -3.139797 | 3.219938 | 0.410306 |
| C | 4.832286 | -0.163540 | -2.071482 |
| C | 3.507157 | 0.080981 | -1.722156 |
| O | 3.033393 | 1.272517 | -1.526470 |
| Si | 2.099651 | 2.608360 | -2.120648 |
| C | 1.536192 | 3.480040 | -0.587453 |
| C | 0.684073 | 1.955538 | -3.146298 |
| C | 3.284793 | 3.631274 | -3.151223 |
| O | 2.746116 | -0.951786 | -1.426781 |
| C | 1.339105 | -0.784041 | -1.264936 |
| H | 0.717031 | 2.905807 | -0.117177 |
| H | 1.167704 | 4.492681 | -0.828998 |
| H | 2.361466 | 3.584711 | 0.136942 |
| H | -0.074082 | 1.500818 | -2.483105 |
| H | 1.005701 | 1.222009 | -3.907088 |
| H | 0.207736 | 2.799735 | -3.678929 |
| H | 3.693525 | 3.059074 | -4.002449 |
| H | 2.754996 | 4.511074 | -3.560383 |
| H | 4.129917 | 4.004584 | -2.546728 |
| H | 1.092928 | 0.142670 | -0.736373 |
| H | 0.989116 | -1.637568 | -0.676607 |
| H | 0.857534 | -0.793945 | -2.255831 |
| C | -1.173576 | -3.692467 | 0.362177 |
| C | -0.442779 | -3.461893 | 1.533446 |
| C | 0.940172 | -3.580895 | 1.539841 |
| C | 1.578195 | -3.959314 | 0.363648 |
| C | 0.874607 | -4.271579 | -0.798038 |
| C | -0.508752 | -4.128099 | -0.791335 |
| H | -0.959021 | -3.107037 | 2.426394 |
| H | 1.527397 | -3.327321 | 2.421550 |
| N | 3.037356 | -3.930726 | 0.323258 |
| H | 1.415159 | -4.567400 | -1.697906 |
| H | -1.079214 | -4.312575 | -1.705108 |
| C | -2.559945 | 4.114854 | -0.500008 |
| C | -1.580002 | 5.012600 | -0.098698 |
| C | -1.166577 | 4.999570 | 1.228921 |
| C | -1.750301 | 4.154858 | 2.168012 |
| C | -2.741757 | 3.273970 | 1.754545 |
| H | -2.844974 | 4.069213 | -1.554038 |
| H | -1.109314 | 5.695598 | -0.806187 |
| N | -0.065715 | 5.878406 | 1.640380 |
| H | -1.416729 | 4.184845 | 3.205811 |
| H | -3.189726 | 2.595069 | 2.480970 |
| O | 3.599173 | -4.346553 | -0.665255 |
| O | 3.617747 | -3.468100 | 1.291852 |
| O | 0.289956 | 5.837037 | 2.800215 |
| O | 0.432929 | 6.593119 | 0.796401 |
| C | -4.951806 | -3.852666 | 0.873998 |
| C | -5.316055 | -2.507678 | 0.573668 |
| C | -5.942203 | -4.759465 | 1.341487 |
| C | -7.238140 | -4.350411 | 1.536667 |
| H | -5.647565 | -5.791334 | 1.556416 |
| H | -7.990756 | -5.054912 | 1.901527 |
| C | -6.660858 | -2.108950 | 0.818387 |
| C | -7.593833 | -3.003948 | 1.284002 |
| H | -6.949744 | -1.071185 | 0.640958 |
| H | -8.618984 | -2.670164 | 1.467862 |
| C | -5.605880 | 0.124204 | -1.326884 |
| C | -5.852651 | 1.494981 | -1.630502 |
| C | -6.310376 | -0.864111 | -2.070095 |
| C | -7.241955 | -0.510031 | -3.016597 |
| H | -6.100128 | -1.919662 | -1.887956 |
| H | -7.768044 | -1.289005 | -3.575744 |
| C | -6.834371 | 1.830273 | -2.603516 |
| C | -7.521597 | 0.852458 | -3.279013 |
| H | -7.023020 | 2.887524 | -2.814227 |
| H | -8.270909 | 1.121553 | -4.028696 |
| C | 5.200313 | -1.547571 | -2.546224 |
| H | 6.292111 | -1.696037 | -2.500576 |
| H | 4.722079 | -2.341500 | -1.952686 |
| H | 4.894410 | -1.687704 | -3.601578 |
| C | 5.651701 | 0.971794 | -2.626939 |
| H | 5.485190 | 1.091758 | -3.715214 |
| H | 5.417343 | 1.936121 | -2.148308 |
| H | 6.728385 | 0.766985 | -2.495574 |
| Charge: | 0 |
| Multiplicity: | 1 |