| Title: | Mannich_R_initial_TS356_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490399 |
| 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_initial_TS356_0 | |||
| C | -3.075217 | 2.174404 | 0.725049 |
| H | -4.853923 | 3.357326 | 0.778847 |
| C | -3.761428 | 3.364739 | 0.714793 |
| C | -0.954896 | 3.386079 | 0.459910 |
| C | -1.655337 | 2.204938 | 0.627661 |
| C | 1.354849 | 2.601266 | 0.934596 |
| C | 0.494950 | 3.328384 | 0.131853 |
| C | 3.244290 | 3.157512 | -0.440393 |
| C | 2.745941 | 2.471567 | 0.642751 |
| H | 4.312992 | 3.104795 | -0.667688 |
| O | 0.857462 | 1.968409 | 2.036463 |
| O | -0.996136 | 1.016246 | 0.620906 |
| P | 0.005808 | 0.565543 | 1.871835 |
| O | 0.884104 | -0.477951 | 1.187985 |
| O | -0.715887 | 0.282522 | 3.128052 |
| H | -0.119200 | -1.279444 | -0.074287 |
| H | 0.130893 | 2.093569 | -4.813727 |
| C | -0.026941 | 1.349842 | -4.028154 |
| C | -0.410770 | -0.539342 | -1.988393 |
| C | 0.957026 | 1.145996 | -3.067187 |
| C | -1.216887 | 0.624237 | -3.965994 |
| C | -1.405635 | -0.300050 | -2.942626 |
| C | 0.786684 | 0.212622 | -2.038061 |
| H | 1.886850 | 1.719701 | -3.080096 |
| H | -2.011147 | 0.791943 | -4.697985 |
| H | -2.355853 | -0.835376 | -2.873917 |
| N | -0.591801 | -1.492924 | -0.963312 |
| C | -1.335047 | -2.608911 | -1.054103 |
| H | -1.979004 | -2.665472 | -1.935305 |
| C | -1.903821 | -3.197332 | 0.177952 |
| C | -2.982696 | -4.435659 | 2.449166 |
| C | -3.052763 | -3.995820 | 0.077661 |
| C | -1.320599 | -2.999194 | 1.437379 |
| C | -1.862650 | -3.612466 | 2.563737 |
| C | -3.580711 | -4.622968 | 1.202743 |
| H | -3.554557 | -4.112950 | -0.886853 |
| H | -0.439436 | -2.364134 | 1.563646 |
| H | -1.404381 | -3.430931 | 3.539293 |
| H | -4.485353 | -5.229345 | 1.111116 |
| H | -3.409741 | -4.913013 | 3.335204 |
| O | 1.803275 | 0.035953 | -1.179081 |
| H | 1.506914 | -0.157970 | -0.240416 |
| C | 3.606287 | 1.517793 | 1.386838 |
| C | -0.234741 | -4.324544 | -1.750239 |
| C | 0.660652 | -3.539745 | -2.494759 |
| O | 1.684354 | -2.937577 | -2.003572 |
| Si | 3.255543 | -3.113478 | -1.259364 |
| C | 4.272454 | -1.809169 | -2.115499 |
| C | 3.819295 | -4.837114 | -1.727205 |
| C | 3.128037 | -2.882008 | 0.580386 |
| O | 0.354703 | -3.274763 | -3.748065 |
| C | 1.155575 | -2.370770 | -4.498356 |
| H | 4.385081 | -2.025361 | -3.192476 |
| H | 5.283401 | -1.753191 | -1.673231 |
| H | 3.773086 | -0.833004 | -1.996162 |
| H | 3.218022 | -5.622078 | -1.238290 |
| H | 4.868624 | -4.977863 | -1.409117 |
| H | 3.778844 | -4.996061 | -2.819643 |
| H | 2.652838 | -3.745537 | 1.074922 |
| H | 2.568002 | -1.971369 | 0.859187 |
| H | 4.149714 | -2.795374 | 0.994334 |
| H | 2.188748 | -2.746291 | -4.577610 |
| H | 1.153420 | -1.371586 | -4.035286 |
| H | 0.693383 | -2.328818 | -5.492737 |
| C | -3.797751 | 0.875663 | 0.789669 |
| C | -3.645433 | 0.018932 | 1.888587 |
| C | -4.388845 | -1.153009 | 1.970618 |
| C | -5.243281 | -1.483200 | 0.923815 |
| C | -5.383420 | -0.674592 | -0.199027 |
| C | -4.667698 | 0.517059 | -0.249274 |
| H | -2.929425 | 0.264698 | 2.678408 |
| H | -4.298867 | -1.818916 | 2.829279 |
| N | -6.010606 | -2.729227 | 0.995401 |
| H | -6.051985 | -0.977430 | -1.006184 |
| H | -4.773962 | 1.179447 | -1.112893 |
| C | 3.556046 | 1.362806 | 2.780499 |
| C | 4.330981 | 0.399213 | 3.416793 |
| C | 5.157898 | -0.414523 | 2.649188 |
| C | 5.258045 | -0.263421 | 1.271248 |
| C | 4.477377 | 0.699839 | 0.649739 |
| H | 2.889102 | 1.988922 | 3.373781 |
| H | 4.288273 | 0.260557 | 4.497814 |
| N | 5.922624 | -1.485684 | 3.299083 |
| H | 5.921500 | -0.914665 | 0.701077 |
| H | 4.508011 | 0.791121 | -0.437561 |
| O | -6.183330 | -3.225160 | 2.087431 |
| O | -6.415650 | -3.201405 | -0.048118 |
| O | 6.007240 | -1.469301 | 4.506123 |
| O | 6.419663 | -2.332804 | 2.582121 |
| C | -3.083149 | 4.611396 | 0.674205 |
| C | -1.663610 | 4.628891 | 0.562623 |
| C | -3.793390 | 5.840404 | 0.755310 |
| C | -3.127228 | 7.041100 | 0.748952 |
| H | -4.884499 | 5.811167 | 0.834413 |
| H | -3.682595 | 7.980614 | 0.817800 |
| C | -1.002120 | 5.888546 | 0.578997 |
| H | 0.088583 | 5.918466 | 0.530269 |
| C | -1.713950 | 7.060523 | 0.670476 |
| H | -1.183115 | 8.016517 | 0.690322 |
| C | 1.005697 | 3.933490 | -1.065326 |
| C | 2.404917 | 3.884873 | -1.318919 |
| C | 0.168046 | 4.533404 | -2.046717 |
| C | 0.697028 | 5.087632 | -3.187467 |
| H | -0.912958 | 4.533535 | -1.899545 |
| H | 0.030113 | 5.533387 | -3.930932 |
| C | 2.927700 | 4.488695 | -2.495958 |
| C | 2.094642 | 5.080598 | -3.412804 |
| H | 4.008198 | 4.455160 | -2.667022 |
| H | 2.504399 | 5.534575 | -4.319482 |
| C | -1.247434 | -5.129790 | -2.533293 |
| H | -0.765403 | -5.989586 | -3.035473 |
| H | -2.012841 | -5.538574 | -1.854353 |
| H | -1.748750 | -4.533717 | -3.312625 |
| C | 0.296612 | -4.992471 | -0.503983 |
| H | 0.986413 | -5.819363 | -0.756665 |
| H | 0.821044 | -4.288144 | 0.157741 |
| H | -0.532475 | -5.424902 | 0.077884 |
| Charge: | 0 |
| Multiplicity: | 1 |