| Title: | Mannich_R_initial_TS51_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490267 |
| 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_TS51_0 | |||
| C | 2.502426 | 2.918025 | -0.304063 |
| H | 3.254097 | 4.830322 | 0.307052 |
| C | 3.442702 | 3.754356 | 0.260284 |
| C | 4.032990 | 1.012163 | 0.080777 |
| C | 2.843827 | 1.530036 | -0.411854 |
| C | 3.387548 | -1.371596 | 0.293223 |
| C | 4.323978 | -0.438623 | -0.110326 |
| C | 4.745444 | -3.219081 | -0.429007 |
| C | 3.575091 | -2.774980 | 0.134238 |
| H | 4.914984 | -4.293198 | -0.552832 |
| O | 2.199094 | -0.948997 | 0.817803 |
| O | 1.989763 | 0.695633 | -1.054665 |
| P | 1.069938 | -0.438212 | -0.271114 |
| O | 0.787610 | -1.491778 | -1.304430 |
| O | -0.033212 | 0.208587 | 0.507136 |
| H | -1.624018 | 0.830633 | -0.395089 |
| H | -4.399970 | -1.345016 | -5.003096 |
| C | -4.050264 | -0.842613 | -4.097265 |
| C | -3.147025 | 0.417921 | -1.757112 |
| C | -2.688460 | -0.794208 | -3.808525 |
| C | -4.955541 | -0.213119 | -3.244253 |
| C | -4.505419 | 0.413360 | -2.084774 |
| C | -2.221814 | -0.145497 | -2.662882 |
| H | -1.948743 | -1.228732 | -4.485828 |
| H | -6.023337 | -0.204571 | -3.479751 |
| H | -5.234597 | 0.891825 | -1.429234 |
| N | -2.634790 | 0.982038 | -0.568868 |
| C | -3.367141 | 1.637929 | 0.334036 |
| H | -4.376727 | 1.898077 | 0.011124 |
| C | -2.780483 | 2.607927 | 1.277677 |
| C | -1.833299 | 4.518166 | 3.092995 |
| C | -3.565390 | 3.720850 | 1.618126 |
| C | -1.502440 | 2.471808 | 1.838972 |
| C | -1.045672 | 3.417940 | 2.752103 |
| C | -3.091030 | 4.676936 | 2.510952 |
| H | -4.551522 | 3.851065 | 1.162681 |
| H | -0.854415 | 1.638042 | 1.553961 |
| H | -0.049487 | 3.298579 | 3.187256 |
| H | -3.707304 | 5.547208 | 2.750929 |
| H | -1.461931 | 5.261017 | 3.805126 |
| O | -0.913672 | 0.049323 | -2.438312 |
| H | -0.343239 | -0.747954 | -2.203368 |
| C | 2.465714 | -3.690794 | 0.505434 |
| C | -4.098064 | 0.201069 | 1.918668 |
| C | -4.870117 | -0.548968 | 1.033690 |
| O | -4.454965 | -1.549456 | 0.338330 |
| Si | -3.640056 | -3.074468 | 0.161804 |
| C | -1.820550 | -2.758574 | 0.006901 |
| C | -4.362777 | -3.704847 | -1.436091 |
| C | -4.142295 | -4.090146 | 1.646010 |
| O | -6.132723 | -0.182545 | 0.826894 |
| C | -6.954645 | -0.993039 | 0.003659 |
| H | -1.627627 | -1.817905 | -0.528777 |
| H | -1.341735 | -3.557988 | -0.582846 |
| H | -1.294399 | -2.689763 | 0.972562 |
| H | -3.922387 | -4.686533 | -1.687185 |
| H | -4.136458 | -3.002912 | -2.258947 |
| H | -5.458310 | -3.826669 | -1.374547 |
| H | -3.750674 | -3.664323 | 2.586077 |
| H | -3.735163 | -5.113719 | 1.555176 |
| H | -5.241020 | -4.167085 | 1.729097 |
| H | -7.084695 | -1.992937 | 0.450880 |
| H | -6.527791 | -1.099716 | -1.006254 |
| H | -7.924131 | -0.479018 | -0.042590 |
| C | 1.163145 | 3.442162 | -0.700051 |
| C | 0.612747 | 4.520372 | 0.016901 |
| C | -0.664931 | 4.995258 | -0.244324 |
| C | -1.427391 | 4.350550 | -1.210651 |
| C | -0.909249 | 3.306784 | -1.968540 |
| C | 0.390439 | 2.877178 | -1.729964 |
| H | 1.168422 | 4.965996 | 0.844604 |
| H | -1.100680 | 5.805971 | 0.340297 |
| N | -2.832138 | 4.728471 | -1.369311 |
| H | -1.523330 | 2.821101 | -2.728302 |
| H | 0.779369 | 2.057256 | -2.328474 |
| C | 1.888838 | -4.511496 | -0.471361 |
| C | 0.764993 | -5.276743 | -0.184288 |
| C | 0.231808 | -5.221103 | 1.098934 |
| C | 0.813094 | -4.457491 | 2.107306 |
| C | 1.927908 | -3.688707 | 1.799964 |
| H | 2.288597 | -4.495458 | -1.487840 |
| H | 0.273412 | -5.876588 | -0.951098 |
| N | -1.039575 | -5.895464 | 1.372168 |
| H | 0.367885 | -4.444117 | 3.102764 |
| H | 2.369101 | -3.048087 | 2.566380 |
| O | -3.187812 | 5.799286 | -0.926480 |
| O | -3.573437 | 3.929088 | -1.909208 |
| O | -1.682705 | -6.296210 | 0.420287 |
| O | -1.401480 | -5.984583 | 2.525735 |
| C | 4.651787 | 3.272825 | 0.820453 |
| C | 4.935294 | 1.878642 | 0.779068 |
| C | 5.564578 | 4.154625 | 1.463719 |
| C | 6.694551 | 3.674055 | 2.077082 |
| H | 5.340938 | 5.225992 | 1.472753 |
| H | 7.386906 | 4.358951 | 2.574480 |
| C | 6.099089 | 1.408919 | 1.450647 |
| H | 6.309594 | 0.337722 | 1.468455 |
| C | 6.953004 | 2.281733 | 2.080979 |
| H | 7.838675 | 1.896557 | 2.594219 |
| C | 5.514695 | -0.906294 | -0.764264 |
| C | 5.733876 | -2.309554 | -0.890504 |
| C | 6.473189 | -0.025470 | -1.339707 |
| C | 7.603260 | -0.508941 | -1.954672 |
| H | 6.299806 | 1.051388 | -1.300098 |
| H | 8.321485 | 0.189986 | -2.392573 |
| C | 6.920067 | -2.779275 | -1.518426 |
| C | 7.841214 | -1.901575 | -2.034191 |
| H | 7.079421 | -3.859312 | -1.594649 |
| H | 8.747480 | -2.274077 | -2.519777 |
| C | -4.844171 | 1.078359 | 2.898377 |
| H | -4.144396 | 1.739415 | 3.432988 |
| H | -5.601099 | 1.708810 | 2.404668 |
| H | -5.368850 | 0.463923 | 3.654997 |
| C | -2.795587 | -0.408825 | 2.380420 |
| H | -2.952042 | -1.392403 | 2.863153 |
| H | -2.066690 | -0.541938 | 1.563228 |
| H | -2.319224 | 0.243703 | 3.128190 |
| Charge: | 0 |
| Multiplicity: | 1 |