| Title: | Mannich_S_initial_TS493_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490132 |
| 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_TS493_0 | |||
| C | 3.200246 | 2.522787 | 0.712139 |
| H | 4.307029 | 4.054253 | 1.708522 |
| C | 4.317861 | 3.028158 | 1.327595 |
| C | 4.335889 | 0.366708 | 0.375459 |
| C | 3.229925 | 1.188561 | 0.201870 |
| C | 3.218976 | -1.818811 | 0.207070 |
| C | 4.299232 | -1.031653 | -0.139112 |
| C | 4.076161 | -3.732866 | -0.972004 |
| C | 3.082510 | -3.177937 | -0.206107 |
| H | 3.998730 | -4.774967 | -1.297719 |
| O | 2.193499 | -1.269368 | 0.913035 |
| O | 2.151369 | 0.774791 | -0.507397 |
| P | 1.098855 | -0.426858 | -0.014202 |
| O | 0.726402 | -1.188009 | -1.243194 |
| O | 0.072989 | 0.123564 | 0.925316 |
| H | -1.513585 | 0.552483 | 0.326323 |
| H | -5.102703 | 0.012105 | 4.846333 |
| C | -4.571583 | 0.216036 | 3.912672 |
| C | -3.198420 | 0.712530 | 1.515197 |
| C | -3.843810 | -0.802999 | 3.297615 |
| C | -4.610970 | 1.483757 | 3.339224 |
| C | -3.914506 | 1.727093 | 2.153966 |
| C | -3.157052 | -0.571078 | 2.103985 |
| H | -3.804581 | -1.802110 | 3.744440 |
| H | -5.162434 | 2.295630 | 3.819703 |
| H | -3.901523 | 2.736239 | 1.732396 |
| N | -2.481535 | 0.942076 | 0.318899 |
| C | -2.913221 | 1.760527 | -0.668958 |
| H | -3.718282 | 2.435948 | -0.369854 |
| C | -1.935783 | 2.369424 | -1.593267 |
| C | -0.130560 | 3.616599 | -3.330488 |
| C | -2.199629 | 3.652748 | -2.091779 |
| C | -0.775119 | 1.704039 | -2.000523 |
| C | 0.127699 | 2.331002 | -2.854955 |
| C | -1.302237 | 4.274787 | -2.954400 |
| H | -3.107834 | 4.179671 | -1.782870 |
| H | -0.573404 | 0.676437 | -1.692460 |
| H | 1.039020 | 1.798886 | -3.138520 |
| H | -1.512868 | 5.284288 | -3.317496 |
| H | 0.583361 | 4.108219 | -3.997842 |
| O | -2.474130 | -1.538224 | 1.466494 |
| H | -2.495680 | -2.378621 | 1.957371 |
| C | 1.804834 | -3.853038 | 0.130082 |
| C | -4.246283 | 0.876436 | -2.060909 |
| C | -3.907364 | -0.425358 | -1.640006 |
| O | -4.482444 | -1.039745 | -0.662163 |
| Si | -5.989830 | -1.742938 | -0.171005 |
| C | -6.899552 | -0.558369 | 0.948724 |
| C | -5.498974 | -3.278090 | 0.751631 |
| C | -6.900716 | -2.116357 | -1.762001 |
| O | -2.839499 | -0.965060 | -2.150747 |
| C | -2.269450 | -2.184901 | -1.653369 |
| H | -6.196802 | -0.037617 | 1.623693 |
| H | -7.599000 | -1.133710 | 1.582653 |
| H | -7.486376 | 0.196434 | 0.400027 |
| H | -4.930346 | -3.026106 | 1.661346 |
| H | -4.878161 | -3.963307 | 0.150433 |
| H | -6.401927 | -3.832246 | 1.066891 |
| H | -7.129534 | -1.199895 | -2.333075 |
| H | -6.309978 | -2.789151 | -2.408683 |
| H | -7.858700 | -2.621209 | -1.541618 |
| H | -2.656116 | -2.398576 | -0.650032 |
| H | -1.180932 | -2.012360 | -1.606129 |
| H | -2.524071 | -2.988377 | -2.363209 |
| C | 1.938297 | 3.308575 | 0.635046 |
| C | 0.836324 | 2.888295 | 1.391310 |
| C | -0.371637 | 3.566733 | 1.324144 |
| C | -0.459943 | 4.690342 | 0.509016 |
| C | 0.627763 | 5.158416 | -0.222536 |
| C | 1.827594 | 4.457201 | -0.156654 |
| H | 0.906196 | 1.989536 | 2.002994 |
| H | -1.241527 | 3.219467 | 1.883051 |
| N | -1.749816 | 5.368978 | 0.375021 |
| H | 0.515799 | 6.041481 | -0.851955 |
| H | 2.683926 | 4.789593 | -0.749608 |
| C | 1.317734 | -3.823542 | 1.445812 |
| C | 0.010680 | -4.184458 | 1.727042 |
| C | -0.798653 | -4.619078 | 0.679923 |
| C | -0.312947 | -4.767760 | -0.616740 |
| C | 0.990977 | -4.369378 | -0.885604 |
| H | 1.951833 | -3.443831 | 2.248223 |
| H | -0.390893 | -4.104114 | 2.737472 |
| N | -2.213571 | -4.848689 | 0.939122 |
| H | -0.973056 | -5.125787 | -1.407942 |
| H | 1.356769 | -4.374876 | -1.914912 |
| O | -1.789437 | 6.404206 | -0.253121 |
| O | -2.725432 | 4.842133 | 0.878300 |
| O | -2.864233 | -5.451466 | 0.115245 |
| O | -2.681483 | -4.389481 | 1.972328 |
| C | 5.462965 | 2.221246 | 1.557433 |
| C | 5.456430 | 0.863328 | 1.125715 |
| C | 6.585746 | 2.729042 | 2.266544 |
| C | 7.653403 | 1.921328 | 2.571229 |
| H | 6.575928 | 3.777891 | 2.579181 |
| H | 8.510174 | 2.320745 | 3.121130 |
| C | 6.562696 | 0.044692 | 1.492376 |
| C | 7.629169 | 0.558603 | 2.190728 |
| H | 6.558297 | -1.012596 | 1.221659 |
| H | 8.463209 | -0.095257 | 2.461357 |
| C | 5.299716 | -1.593839 | -1.002330 |
| C | 5.196466 | -2.963383 | -1.389335 |
| C | 6.375021 | -0.827375 | -1.531699 |
| C | 7.317210 | -1.397901 | -2.354072 |
| H | 6.443671 | 0.233863 | -1.284669 |
| H | 8.131535 | -0.785030 | -2.750909 |
| C | 6.195739 | -3.528645 | -2.228159 |
| C | 7.238567 | -2.768331 | -2.697424 |
| H | 6.110725 | -4.584014 | -2.505402 |
| H | 7.997849 | -3.213315 | -3.346602 |
| C | -3.847697 | 1.253528 | -3.471793 |
| H | -2.830870 | 0.921462 | -3.724174 |
| H | -4.551310 | 0.799203 | -4.196227 |
| H | -3.891131 | 2.345423 | -3.609189 |
| C | -5.563605 | 1.458887 | -1.604710 |
| H | -6.423356 | 1.055521 | -2.173121 |
| H | -5.745583 | 1.296203 | -0.531737 |
| H | -5.558143 | 2.550388 | -1.773233 |
| Charge: | 0 |
| Multiplicity: | 1 |