| Title: | Mannich_S_second_TS10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490141 |
| 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_TS10 | |||
| C | 2.521678 | 2.768259 | -0.611330 |
| H | 3.193708 | 4.715086 | -0.033006 |
| C | 3.428734 | 3.646770 | -0.065424 |
| C | 4.061207 | 0.899598 | -0.142907 |
| C | 2.873714 | 1.387326 | -0.660753 |
| C | 3.328851 | -1.414456 | 0.300211 |
| C | 4.301565 | -0.570400 | -0.205817 |
| C | 4.546773 | -3.378667 | -0.356128 |
| C | 3.413585 | -2.833466 | 0.199961 |
| H | 4.644090 | -4.466360 | -0.428785 |
| O | 2.211481 | -0.876393 | 0.869720 |
| O | 1.975621 | 0.509541 | -1.195965 |
| P | 1.021608 | -0.329634 | -0.137403 |
| O | 0.348232 | -1.424405 | -0.879897 |
| O | 0.240521 | 0.669132 | 0.687217 |
| H | -1.275579 | 1.478411 | 0.548353 |
| H | -2.132489 | 4.934119 | 5.218468 |
| C | -2.131492 | 4.318387 | 4.314495 |
| C | -2.120600 | 2.712524 | 2.023610 |
| C | -1.251681 | 3.248728 | 4.213051 |
| C | -2.996314 | 4.615253 | 3.258178 |
| C | -2.975237 | 3.818408 | 2.120404 |
| C | -1.217832 | 2.428845 | 3.073809 |
| H | -0.558399 | 3.003068 | 5.021250 |
| H | -3.673726 | 5.471175 | 3.312414 |
| H | -3.616230 | 4.063419 | 1.269246 |
| N | -2.170317 | 1.889513 | 0.869472 |
| C | -3.301679 | 1.506482 | 0.267285 |
| H | -4.197407 | 2.062723 | 0.555912 |
| C | -3.261784 | 1.083893 | -1.150554 |
| C | -3.228446 | 0.373802 | -3.858247 |
| C | -4.263008 | 1.544269 | -2.014546 |
| C | -2.256309 | 0.250833 | -1.650629 |
| C | -2.237926 | -0.099331 | -2.996321 |
| C | -4.240951 | 1.197035 | -3.364101 |
| H | -5.040967 | 2.215174 | -1.638572 |
| H | -1.479394 | -0.157064 | -1.003032 |
| H | -1.432054 | -0.744447 | -3.356768 |
| H | -5.007653 | 1.591976 | -4.035902 |
| H | -3.208892 | 0.108289 | -4.919278 |
| O | -0.367223 | 1.397438 | 3.089115 |
| H | -0.082297 | 1.074164 | 2.188528 |
| C | 2.242956 | -3.668024 | 0.573345 |
| C | -3.970705 | -0.207259 | 1.399559 |
| C | -4.778366 | -0.726871 | 0.383397 |
| O | -4.424771 | -1.614477 | -0.487518 |
| Si | -3.946084 | -3.289164 | -0.593903 |
| C | -2.245213 | -3.379497 | -1.327207 |
| C | -5.210395 | -4.002661 | -1.774713 |
| C | -4.139736 | -4.023139 | 1.110213 |
| O | -5.965857 | -0.170476 | 0.192338 |
| C | -6.770136 | -0.606890 | -0.892947 |
| H | -2.266767 | -3.034246 | -2.375568 |
| H | -1.937943 | -4.441697 | -1.326142 |
| H | -1.460828 | -2.795604 | -0.811956 |
| H | -4.952353 | -5.050415 | -2.013191 |
| H | -5.227339 | -3.435329 | -2.722215 |
| H | -6.228631 | -3.997885 | -1.347583 |
| H | -5.124156 | -3.773172 | 1.545483 |
| H | -4.067559 | -5.123954 | 1.043890 |
| H | -3.358493 | -3.692260 | 1.812291 |
| H | -6.232027 | -0.502733 | -1.847817 |
| H | -7.655022 | 0.043355 | -0.881469 |
| H | -7.077512 | -1.656083 | -0.751630 |
| C | 1.176271 | 3.218723 | -1.054159 |
| C | 0.417826 | 4.042179 | -0.209744 |
| C | -0.869825 | 4.432952 | -0.557314 |
| C | -1.393382 | 3.997870 | -1.768948 |
| C | -0.658909 | 3.204467 | -2.645312 |
| C | 0.621896 | 2.811649 | -2.278041 |
| H | 0.823510 | 4.342554 | 0.759816 |
| H | -1.473677 | 5.042920 | 0.115252 |
| N | -2.771739 | 4.346398 | -2.116312 |
| H | -1.106168 | 2.879895 | -3.585944 |
| H | 1.194355 | 2.163237 | -2.942836 |
| C | 1.733245 | -4.575705 | -0.364861 |
| C | 0.581025 | -5.305010 | -0.103026 |
| C | -0.059067 | -5.121284 | 1.117760 |
| C | 0.439043 | -4.253434 | 2.086446 |
| C | 1.588385 | -3.525818 | 1.805524 |
| H | 2.222006 | -4.673111 | -1.337296 |
| H | 0.163696 | -5.992278 | -0.839520 |
| N | -1.309622 | -5.838045 | 1.380168 |
| H | -0.082705 | -4.145169 | 3.038025 |
| H | 1.971685 | -2.820921 | 2.545113 |
| O | -3.093622 | 4.299954 | -3.282161 |
| O | -3.524143 | 4.648459 | -1.207983 |
| O | -1.754445 | -5.812699 | 2.507373 |
| O | -1.844627 | -6.406048 | 0.446509 |
| C | 4.656344 | 3.203542 | 0.491393 |
| C | 4.966682 | 1.812580 | 0.489953 |
| C | 5.560616 | 4.120659 | 1.094959 |
| C | 6.710011 | 3.680786 | 1.703209 |
| H | 5.315439 | 5.187044 | 1.076807 |
| H | 7.395636 | 4.394047 | 2.169040 |
| C | 6.149527 | 1.386845 | 1.157078 |
| C | 6.997058 | 2.295127 | 1.744544 |
| H | 6.379214 | 0.320629 | 1.208053 |
| H | 7.898365 | 1.943267 | 2.254397 |
| C | 5.447450 | -1.145405 | -0.848152 |
| C | 5.584077 | -2.564178 | -0.879924 |
| C | 6.442873 | -0.361145 | -1.496347 |
| C | 7.533721 | -0.949546 | -2.089982 |
| H | 6.331439 | 0.724381 | -1.526519 |
| H | 8.283913 | -0.324858 | -2.583041 |
| C | 6.731515 | -3.143046 | -1.489293 |
| C | 7.691383 | -2.356298 | -2.075926 |
| H | 6.829015 | -4.233072 | -1.492901 |
| H | 8.567504 | -2.811995 | -2.545601 |
| C | -4.652777 | 0.495065 | 2.556856 |
| H | -3.937000 | 1.141606 | 3.088960 |
| H | -5.505917 | 1.111832 | 2.235296 |
| H | -5.029092 | -0.247219 | 3.286069 |
| C | -2.687182 | -0.910656 | 1.749843 |
| H | -2.855323 | -1.671002 | 2.534012 |
| H | -2.202857 | -1.394901 | 0.887352 |
| H | -1.963005 | -0.191103 | 2.164077 |
| Charge: | 0 |
| Multiplicity: | 1 |