| Title: | Mannich_R_second_TS49 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490469 |
| 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_R_second_TS49 | |||
| C | 1.512578 | 3.168483 | 1.270921 |
| H | 2.205502 | 5.004448 | 2.120765 |
| C | 2.476575 | 3.994160 | 1.798751 |
| C | 3.215554 | 1.451707 | 0.833232 |
| C | 1.899516 | 1.867780 | 0.843275 |
| C | 2.901103 | -0.999119 | 0.638572 |
| C | 3.535006 | 0.145883 | 0.195476 |
| C | 4.014883 | -2.349368 | -1.003991 |
| C | 3.118644 | -2.272622 | 0.037121 |
| H | 4.215355 | -3.318316 | -1.470223 |
| O | 2.004548 | -0.899929 | 1.668357 |
| O | 0.927597 | 1.014659 | 0.416281 |
| P | 0.507278 | -0.282359 | 1.376102 |
| O | -0.225890 | -1.162352 | 0.371621 |
| O | -0.131749 | 0.124659 | 2.645815 |
| H | -0.975845 | -0.001399 | -0.736597 |
| H | 2.579197 | 1.105851 | -5.212376 |
| C | 1.769844 | 0.956843 | -4.492471 |
| C | -0.268663 | 0.563035 | -2.615732 |
| C | 1.795633 | -0.149859 | -3.652931 |
| C | 0.726885 | 1.880299 | -4.402273 |
| C | -0.272676 | 1.683684 | -3.455433 |
| C | 0.784404 | -0.376550 | -2.709846 |
| H | 2.611232 | -0.875936 | -3.698008 |
| H | 0.703827 | 2.763735 | -5.045115 |
| H | -1.066278 | 2.428459 | -3.341107 |
| N | -1.274333 | 0.420185 | -1.629262 |
| C | -2.562283 | 0.728345 | -1.780532 |
| H | -2.831828 | 1.116575 | -2.766857 |
| C | -3.347561 | 1.268766 | -0.655282 |
| C | -4.847430 | 2.422748 | 1.413617 |
| C | -4.520596 | 1.983336 | -0.937316 |
| C | -2.936441 | 1.137094 | 0.679276 |
| C | -3.681691 | 1.710607 | 1.703637 |
| C | -5.265143 | 2.557976 | 0.089287 |
| H | -4.841659 | 2.112926 | -1.974872 |
| H | -2.025183 | 0.602630 | 0.946785 |
| H | -3.326238 | 1.609473 | 2.732329 |
| H | -6.156686 | 3.143509 | -0.148851 |
| H | -5.418572 | 2.896449 | 2.216444 |
| O | 0.852944 | -1.501692 | -1.988396 |
| H | 0.423513 | -1.437669 | -1.090537 |
| C | 2.338449 | -3.469484 | 0.437920 |
| C | -3.569596 | -1.201921 | -2.354284 |
| C | -4.243713 | -1.333957 | -1.139913 |
| O | -3.673390 | -1.729156 | -0.052841 |
| Si | -3.339957 | -2.907952 | 1.173519 |
| C | -3.007204 | -1.908189 | 2.704175 |
| C | -1.900105 | -3.944325 | 0.629469 |
| C | -4.889677 | -3.957214 | 1.325118 |
| O | -5.488979 | -0.896356 | -1.068214 |
| C | -6.139534 | -0.766998 | 0.186304 |
| H | -2.885500 | -2.587991 | 3.567633 |
| H | -3.848307 | -1.228306 | 2.927979 |
| H | -2.083158 | -1.307414 | 2.618918 |
| H | -1.004672 | -3.311705 | 0.501976 |
| H | -2.098822 | -4.496195 | -0.305516 |
| H | -1.694363 | -4.682591 | 1.426302 |
| H | -5.712970 | -3.430710 | 1.837544 |
| H | -4.658646 | -4.861996 | 1.916760 |
| H | -5.251160 | -4.297047 | 0.337691 |
| H | -5.470415 | -0.324980 | 0.940227 |
| H | -6.503263 | -1.749751 | 0.526089 |
| H | -6.992737 | -0.098088 | 0.012573 |
| C | 0.123917 | 3.644545 | 1.047455 |
| C | -0.631736 | 4.204688 | 2.084329 |
| C | -1.892654 | 4.738842 | 1.836946 |
| C | -2.386125 | 4.714985 | 0.537135 |
| C | -1.665554 | 4.150529 | -0.511015 |
| C | -0.416705 | 3.605540 | -0.247286 |
| H | -0.227872 | 4.211931 | 3.099936 |
| H | -2.495391 | 5.173197 | 2.635168 |
| N | -3.708140 | 5.289599 | 0.262995 |
| H | -2.090007 | 4.150833 | -1.515680 |
| H | 0.162059 | 3.159756 | -1.060757 |
| C | 1.805782 | -4.293616 | -0.565833 |
| C | 1.089076 | -5.439707 | -0.246638 |
| C | 0.877934 | -5.740006 | 1.093428 |
| C | 1.375499 | -4.936507 | 2.114558 |
| C | 2.113798 | -3.807240 | 1.781325 |
| H | 1.921920 | -4.004281 | -1.612566 |
| H | 0.665137 | -6.082367 | -1.018947 |
| N | 0.049463 | -6.902548 | 1.435022 |
| H | 1.178753 | -5.199320 | 3.154631 |
| H | 2.513912 | -3.174208 | 2.574730 |
| O | -4.366822 | 5.669080 | 1.207859 |
| O | -4.071470 | 5.344581 | -0.893279 |
| O | -0.191521 | -7.701835 | 0.556559 |
| O | -0.359933 | -6.984946 | 2.575105 |
| C | 3.829743 | 3.577416 | 1.913679 |
| C | 4.212454 | 2.297126 | 1.418831 |
| C | 4.814047 | 4.420749 | 2.497625 |
| C | 6.120275 | 4.010265 | 2.604608 |
| H | 4.509739 | 5.404818 | 2.867185 |
| H | 6.868312 | 4.665436 | 3.059593 |
| C | 5.569983 | 1.895876 | 1.556015 |
| H | 5.870587 | 0.905880 | 1.205532 |
| C | 6.497473 | 2.729796 | 2.133515 |
| H | 7.534959 | 2.399110 | 2.235124 |
| C | 4.388235 | 0.071757 | -0.953623 |
| C | 4.650958 | -1.200689 | -1.534248 |
| C | 4.939772 | 1.224404 | -1.579604 |
| C | 5.729732 | 1.111370 | -2.698355 |
| H | 4.715969 | 2.212723 | -1.173797 |
| H | 6.133487 | 2.012377 | -3.168695 |
| C | 5.491337 | -1.288984 | -2.678325 |
| C | 6.021181 | -0.159225 | -3.250917 |
| H | 5.693908 | -2.275982 | -3.105565 |
| H | 6.658190 | -0.235923 | -4.136531 |
| C | -4.361639 | -0.807389 | -3.577372 |
| H | -3.682716 | -0.448144 | -4.370319 |
| H | -4.919771 | -1.667918 | -3.993079 |
| H | -5.096355 | -0.015948 | -3.358958 |
| C | -2.358878 | -2.068978 | -2.572134 |
| H | -2.659010 | -3.093190 | -2.866629 |
| H | -1.729921 | -1.667410 | -3.383204 |
| H | -1.734884 | -2.148089 | -1.670483 |
| Charge: | 0 |
| Multiplicity: | 1 |