| Title: | Mannich_S_initial_TS265_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490039 |
| 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_initial_TS265_0 | |||
| C | 3.282881 | 1.679687 | 1.243347 |
| H | 5.077128 | 2.721464 | 1.759428 |
| C | 4.626544 | 1.755991 | 1.510100 |
| C | 3.501851 | -0.719001 | 0.736652 |
| C | 2.730147 | 0.414252 | 0.903831 |
| C | 1.706257 | -2.445296 | 0.603031 |
| C | 2.884251 | -1.915870 | 0.099440 |
| C | 1.647456 | -4.145325 | -1.096807 |
| C | 1.055268 | -3.570676 | 0.006367 |
| H | 1.202880 | -5.037115 | -1.547794 |
| O | 1.151968 | -1.894308 | 1.715941 |
| O | 1.399763 | 0.368170 | 0.651891 |
| P | 0.366568 | -0.441646 | 1.665227 |
| O | -0.867635 | -0.555705 | 0.777441 |
| O | 0.317964 | 0.123182 | 3.027001 |
| H | -1.094341 | 1.117807 | 0.023937 |
| H | -4.906692 | 4.420376 | 2.992964 |
| C | -4.208739 | 3.928433 | 2.310130 |
| C | -2.413555 | 2.641293 | 0.585764 |
| C | -4.010056 | 2.556750 | 2.397360 |
| C | -3.504730 | 4.673990 | 1.362991 |
| C | -2.611611 | 4.025875 | 0.520427 |
| C | -3.119591 | 1.885010 | 1.546488 |
| H | -4.542665 | 1.950942 | 3.134682 |
| H | -3.620661 | 5.757884 | 1.296564 |
| H | -2.044591 | 4.615575 | -0.204075 |
| N | -1.498696 | 2.010476 | -0.292549 |
| C | -1.252443 | 2.406766 | -1.546019 |
| H | -1.654448 | 3.389857 | -1.798861 |
| C | 0.022196 | 2.082119 | -2.216360 |
| C | 2.479217 | 1.607351 | -3.472395 |
| C | 0.607824 | 3.064294 | -3.027535 |
| C | 0.678705 | 0.858668 | -2.047444 |
| C | 1.899249 | 0.622924 | -2.672037 |
| C | 1.831700 | 2.830989 | -3.649225 |
| H | 0.109193 | 4.030234 | -3.155266 |
| H | 0.257559 | 0.090634 | -1.401636 |
| H | 2.404154 | -0.335272 | -2.522838 |
| H | 2.282422 | 3.609035 | -4.271546 |
| H | 3.440823 | 1.418708 | -3.958268 |
| O | -3.063472 | 0.552613 | 1.660867 |
| H | -2.229593 | 0.118292 | 1.323302 |
| C | -0.237693 | -4.098331 | 0.518761 |
| C | -2.758220 | 1.605990 | -2.921119 |
| C | -2.665476 | 0.331054 | -2.362466 |
| O | -3.232375 | 0.029897 | -1.235683 |
| Si | -4.659844 | -0.841123 | -0.741046 |
| C | -4.131724 | -2.077507 | 0.546474 |
| C | -5.264917 | -1.656214 | -2.321380 |
| C | -5.914652 | 0.404891 | -0.152869 |
| O | -1.852869 | -0.554678 | -2.907181 |
| C | -1.511707 | -1.741110 | -2.192220 |
| H | -4.268614 | -1.664917 | 1.558853 |
| H | -3.060504 | -2.318619 | 0.437295 |
| H | -4.711534 | -3.013240 | 0.452818 |
| H | -5.444975 | -0.908992 | -3.115458 |
| H | -6.223256 | -2.171821 | -2.127870 |
| H | -4.561055 | -2.410416 | -2.714060 |
| H | -6.786911 | -0.131043 | 0.265007 |
| H | -5.502187 | 1.049084 | 0.640938 |
| H | -6.274278 | 1.045863 | -0.975770 |
| H | -2.334247 | -2.472074 | -2.257542 |
| H | -1.284826 | -1.521380 | -1.134976 |
| H | -0.622646 | -2.142243 | -2.699081 |
| C | 2.386405 | 2.867516 | 1.195735 |
| C | 1.363330 | 3.040921 | 2.138911 |
| C | 0.509532 | 4.135069 | 2.054761 |
| C | 0.668822 | 5.027817 | 0.998480 |
| C | 1.655562 | 4.865375 | 0.032423 |
| C | 2.524824 | 3.785546 | 0.147858 |
| H | 1.213163 | 2.292559 | 2.922127 |
| H | -0.290979 | 4.287228 | 2.780409 |
| N | -0.250784 | 6.163120 | 0.881814 |
| H | 1.733865 | 5.575801 | -0.791543 |
| H | 3.302812 | 3.631609 | -0.604753 |
| C | -1.198273 | -4.561758 | -0.396677 |
| C | -2.424095 | -5.057709 | 0.025857 |
| C | -2.690668 | -5.095718 | 1.389135 |
| C | -1.758891 | -4.667855 | 2.327532 |
| C | -0.537817 | -4.167339 | 1.888783 |
| H | -0.992466 | -4.511765 | -1.468712 |
| H | -3.180782 | -5.393505 | -0.684138 |
| N | -4.006497 | -5.564638 | 1.843682 |
| H | -1.999677 | -4.718629 | 3.390098 |
| H | 0.188370 | -3.819519 | 2.622989 |
| O | -0.400206 | 6.652716 | -0.222342 |
| O | -0.818153 | 6.537329 | 1.882711 |
| O | -4.150311 | -5.781057 | 3.025388 |
| O | -4.873007 | -5.700389 | 1.002993 |
| C | 5.444306 | 0.591812 | 1.503819 |
| C | 4.882204 | -0.661617 | 1.122787 |
| C | 6.815916 | 0.655341 | 1.871265 |
| C | 7.597462 | -0.474230 | 1.882984 |
| H | 7.237514 | 1.624032 | 2.156591 |
| H | 8.649751 | -0.413409 | 2.174076 |
| C | 5.713193 | -1.814907 | 1.161023 |
| C | 7.033548 | -1.723850 | 1.532208 |
| H | 5.286017 | -2.786661 | 0.902187 |
| H | 7.651379 | -2.625699 | 1.563982 |
| C | 3.434066 | -2.466250 | -1.108581 |
| C | 2.819018 | -3.611899 | -1.688050 |
| C | 4.543810 | -1.888950 | -1.790560 |
| C | 5.032814 | -2.445134 | -2.948393 |
| H | 5.003849 | -0.982221 | -1.395246 |
| H | 5.882664 | -1.978289 | -3.454269 |
| C | 3.361618 | -4.179488 | -2.874528 |
| C | 4.448032 | -3.613585 | -3.493053 |
| H | 2.885653 | -5.071098 | -3.294214 |
| H | 4.853974 | -4.052273 | -4.408624 |
| C | -2.204853 | 1.836785 | -4.304279 |
| H | -1.947889 | 2.901551 | -4.443563 |
| H | -1.302453 | 1.238474 | -4.496666 |
| H | -2.960118 | 1.580816 | -5.071858 |
| C | -3.942299 | 2.460288 | -2.526164 |
| H | -4.842504 | 2.180036 | -3.106932 |
| H | -4.183634 | 2.375090 | -1.455878 |
| H | -3.742445 | 3.524225 | -2.742760 |
| Charge: | 0 |
| Multiplicity: | 1 |