| Title: | Mannich_R_initial_TS375_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490407 |
| 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_TS375_0 | |||
| C | 0.942818 | 3.072588 | 1.555936 |
| H | 1.010828 | 5.117532 | 2.179096 |
| C | 1.573007 | 4.275940 | 1.762440 |
| C | 3.001061 | 2.149383 | 0.579413 |
| C | 1.692657 | 1.995427 | 1.001279 |
| C | 3.612786 | -0.232641 | 0.234299 |
| C | 3.616157 | 1.066885 | -0.236909 |
| C | 4.601893 | -1.073019 | -1.786539 |
| C | 4.092292 | -1.329978 | -0.537268 |
| H | 4.980953 | -1.900205 | -2.394026 |
| O | 3.083061 | -0.493952 | 1.466359 |
| O | 1.046226 | 0.824059 | 0.800399 |
| P | 1.443058 | -0.592542 | 1.591965 |
| O | 0.910489 | -1.624531 | 0.606343 |
| O | 1.048871 | -0.572925 | 3.015646 |
| H | -0.537817 | -0.864668 | -0.061851 |
| H | 1.111961 | 2.682495 | -4.353403 |
| C | 0.630150 | 2.081284 | -3.577608 |
| C | -0.570650 | 0.528059 | -1.597602 |
| C | 1.164300 | 0.839797 | -3.246112 |
| C | -0.489708 | 2.567819 | -2.901690 |
| C | -1.077594 | 1.791149 | -1.907255 |
| C | 0.586479 | 0.047898 | -2.249172 |
| H | 2.058330 | 0.457293 | -3.745083 |
| H | -0.894756 | 3.556477 | -3.133397 |
| H | -1.930237 | 2.176472 | -1.341260 |
| N | -1.185010 | -0.283564 | -0.618454 |
| C | -2.495038 | -0.410034 | -0.411178 |
| H | -3.120323 | 0.364574 | -0.860636 |
| C | -2.970746 | -0.938470 | 0.886250 |
| C | -3.934065 | -1.824693 | 3.363743 |
| C | -4.242472 | -0.559009 | 1.335757 |
| C | -2.181977 | -1.769216 | 1.693259 |
| C | -2.664648 | -2.202844 | 2.925919 |
| C | -4.725004 | -0.998433 | 2.564871 |
| H | -4.854889 | 0.113502 | 0.728759 |
| H | -1.174436 | -2.068215 | 1.389409 |
| H | -2.027002 | -2.829912 | 3.554011 |
| H | -5.707264 | -0.667536 | 2.911465 |
| H | -4.301601 | -2.159571 | 4.337725 |
| O | 1.119119 | -1.160572 | -1.994409 |
| H | 1.091536 | -1.405398 | -1.026072 |
| C | 3.950876 | -2.722920 | -0.044077 |
| C | -3.110420 | -1.860801 | -1.883858 |
| C | -4.408862 | -2.038024 | -1.402430 |
| O | -5.415965 | -1.245289 | -1.612832 |
| Si | -6.144503 | 0.185572 | -2.249157 |
| C | -6.419251 | -0.136538 | -4.067269 |
| C | -5.115783 | 1.714366 | -1.931611 |
| C | -7.732653 | 0.277046 | -1.275676 |
| O | -4.646882 | -3.044021 | -0.588892 |
| C | -5.925208 | -3.200471 | 0.007868 |
| H | -6.988245 | 0.695651 | -4.519652 |
| H | -6.998625 | -1.063773 | -4.220103 |
| H | -5.467414 | -0.232551 | -4.616691 |
| H | -5.702209 | 2.576854 | -2.302125 |
| H | -4.148214 | 1.730524 | -2.460347 |
| H | -4.945458 | 1.895144 | -0.854871 |
| H | -7.524935 | 0.473337 | -0.208590 |
| H | -8.312402 | -0.659070 | -1.353315 |
| H | -8.367353 | 1.102365 | -1.645117 |
| H | -6.234915 | -2.285441 | 0.532916 |
| H | -5.811849 | -4.021894 | 0.727065 |
| H | -6.672645 | -3.466889 | -0.757586 |
| C | -0.511611 | 2.893475 | 1.808256 |
| C | -0.986270 | 1.912569 | 2.692461 |
| C | -2.351270 | 1.765370 | 2.910277 |
| C | -3.237022 | 2.571809 | 2.199778 |
| C | -2.798634 | 3.537209 | 1.298983 |
| C | -1.428796 | 3.705188 | 1.125665 |
| H | -0.284033 | 1.241841 | 3.197703 |
| H | -2.731965 | 1.009477 | 3.599795 |
| N | -4.674567 | 2.383911 | 2.386267 |
| H | -3.521881 | 4.146347 | 0.753968 |
| H | -1.058755 | 4.457988 | 0.424378 |
| C | 3.325334 | -3.671819 | -0.864607 |
| C | 3.166948 | -4.986380 | -0.441808 |
| C | 3.640319 | -5.343104 | 0.816186 |
| C | 4.259994 | -4.423398 | 1.657323 |
| C | 4.409321 | -3.112034 | 1.222100 |
| H | 2.924797 | -3.359221 | -1.832596 |
| H | 2.672490 | -5.732745 | -1.064313 |
| N | 3.471011 | -6.731559 | 1.274010 |
| H | 4.613249 | -4.741357 | 2.638701 |
| H | 4.882954 | -2.377686 | 1.876511 |
| O | -5.059883 | 1.961966 | 3.452304 |
| O | -5.407303 | 2.649058 | 1.447604 |
| O | 2.910749 | -7.505432 | 0.527110 |
| O | 3.902195 | -7.020096 | 2.369257 |
| C | 2.955836 | 4.442777 | 1.483680 |
| C | 3.683706 | 3.369676 | 0.893016 |
| C | 3.627588 | 5.659926 | 1.781447 |
| C | 4.968483 | 5.806954 | 1.523653 |
| H | 3.056089 | 6.478150 | 2.230559 |
| H | 5.476147 | 6.745798 | 1.761868 |
| C | 5.074309 | 3.548260 | 0.652372 |
| H | 5.648824 | 2.722880 | 0.225335 |
| C | 5.698943 | 4.733016 | 0.960266 |
| H | 6.770948 | 4.844985 | 0.774719 |
| C | 4.083531 | 1.316949 | -1.571822 |
| C | 4.606256 | 0.234122 | -2.334877 |
| C | 3.982028 | 2.589238 | -2.201280 |
| C | 4.412513 | 2.779998 | -3.492380 |
| H | 3.532854 | 3.421752 | -1.658394 |
| H | 4.315097 | 3.766896 | -3.953872 |
| C | 5.058470 | 0.464394 | -3.663268 |
| C | 4.968879 | 1.710416 | -4.233307 |
| H | 5.466336 | -0.377922 | -4.230478 |
| H | 5.313290 | 1.875390 | -5.258111 |
| C | -2.113420 | -2.968186 | -1.651773 |
| H | -1.088849 | -2.564979 | -1.736728 |
| H | -2.227323 | -3.431769 | -0.659993 |
| H | -2.216797 | -3.763598 | -2.413206 |
| C | -2.919663 | -1.098193 | -3.178566 |
| H | -1.850050 | -0.900587 | -3.344501 |
| H | -3.280712 | -1.693123 | -4.039070 |
| H | -3.429419 | -0.123954 | -3.202373 |
| Charge: | 0 |
| Multiplicity: | 1 |