| Title: | Mannich_S_initial_TS115_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489979 |
| 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_TS115_0 | |||
| C | 3.405367 | 2.170482 | 0.934002 |
| H | 4.875949 | 3.565088 | 1.611835 |
| C | 4.676424 | 2.533819 | 1.304645 |
| C | 4.191911 | -0.115091 | 0.440809 |
| C | 3.175481 | 0.823850 | 0.519984 |
| C | 2.821303 | -2.174349 | 0.305177 |
| C | 3.901146 | -1.449039 | -0.162307 |
| C | 3.171159 | -3.944356 | -1.281144 |
| C | 2.405983 | -3.413706 | -0.270825 |
| H | 2.889928 | -4.902186 | -1.729994 |
| O | 2.094640 | -1.681829 | 1.343286 |
| O | 1.911928 | 0.493652 | 0.134225 |
| P | 0.980267 | -0.497722 | 1.085700 |
| O | -0.097527 | -0.969127 | 0.117894 |
| O | 0.614363 | 0.073903 | 2.399920 |
| H | -1.319175 | 0.425851 | 0.034639 |
| H | -4.627216 | 0.210672 | 4.822742 |
| C | -4.104500 | 0.400293 | 3.881073 |
| C | -2.754552 | 0.862783 | 1.470848 |
| C | -3.503860 | -0.654112 | 3.199123 |
| C | -4.021239 | 1.694030 | 3.368258 |
| C | -3.336017 | 1.920344 | 2.176441 |
| C | -2.834028 | -0.447792 | 1.991651 |
| H | -3.553093 | -1.679318 | 3.574218 |
| H | -4.468839 | 2.536175 | 3.902402 |
| H | -3.240551 | 2.942355 | 1.798355 |
| N | -2.078671 | 1.083974 | 0.246594 |
| C | -2.380531 | 2.042809 | -0.655713 |
| H | -3.016672 | 2.841447 | -0.268539 |
| C | -1.329076 | 2.504535 | -1.587339 |
| C | 0.619694 | 3.489364 | -3.342455 |
| C | -1.442962 | 3.791516 | -2.132652 |
| C | -0.222460 | 1.716241 | -1.927475 |
| C | 0.745870 | 2.211878 | -2.797273 |
| C | -0.478058 | 4.282016 | -3.005731 |
| H | -2.292451 | 4.423629 | -1.855854 |
| H | -0.085997 | 0.717082 | -1.507441 |
| H | 1.613050 | 1.590885 | -3.036928 |
| H | -0.577662 | 5.293271 | -3.409060 |
| H | 1.385876 | 3.873907 | -4.021903 |
| O | -2.361964 | -1.531400 | 1.340703 |
| H | -1.487057 | -1.374356 | 0.888219 |
| C | 1.081966 | -3.965092 | 0.117730 |
| C | -3.935095 | 1.515122 | -2.015187 |
| C | -3.804241 | 0.148006 | -1.704212 |
| O | -4.450793 | -0.423221 | -0.744148 |
| Si | -5.903746 | -1.382916 | -0.600267 |
| C | -5.759413 | -2.721925 | -1.894683 |
| C | -7.356271 | -0.265861 | -0.979835 |
| C | -5.921865 | -1.983235 | 1.150623 |
| O | -2.852892 | -0.517442 | -2.305735 |
| C | -2.425384 | -1.816432 | -1.883415 |
| H | -6.707102 | -3.287568 | -1.953381 |
| H | -4.960330 | -3.435849 | -1.636404 |
| H | -5.561542 | -2.299043 | -2.896505 |
| H | -7.319925 | 0.129176 | -2.009773 |
| H | -7.418685 | 0.585354 | -0.281019 |
| H | -8.289749 | -0.850563 | -0.880918 |
| H | -5.844327 | -1.139773 | 1.857700 |
| H | -6.872773 | -2.512989 | 1.343497 |
| H | -5.098170 | -2.687043 | 1.352176 |
| H | -2.689170 | -2.531458 | -2.677720 |
| H | -2.889109 | -2.097537 | -0.929260 |
| H | -1.336230 | -1.759997 | -1.745715 |
| C | 2.274001 | 3.138478 | 0.895145 |
| C | 1.141328 | 2.939008 | 1.696469 |
| C | 0.025024 | 3.751666 | 1.555530 |
| C | 0.064323 | 4.789157 | 0.629715 |
| C | 1.201144 | 5.059616 | -0.125599 |
| C | 2.303691 | 4.222423 | 0.008760 |
| H | 1.101008 | 2.097303 | 2.391163 |
| H | -0.875028 | 3.563368 | 2.142367 |
| N | -1.148417 | 5.569682 | 0.381966 |
| H | 1.194439 | 5.885348 | -0.837217 |
| H | 3.184859 | 4.384418 | -0.618115 |
| C | 0.156129 | -4.266921 | -0.890884 |
| C | -1.175143 | -4.519065 | -0.585396 |
| C | -1.575532 | -4.461048 | 0.744830 |
| C | -0.664044 | -4.266326 | 1.776746 |
| C | 0.666778 | -4.035494 | 1.456706 |
| H | 0.467263 | -4.223219 | -1.938080 |
| H | -1.912691 | -4.703863 | -1.366908 |
| N | -3.003037 | -4.519161 | 1.058205 |
| H | -1.011659 | -4.242750 | 2.809590 |
| H | 1.378393 | -3.834052 | 2.257588 |
| O | -1.057427 | 6.568505 | -0.297685 |
| O | -2.196725 | 5.151918 | 0.840242 |
| O | -3.336393 | -4.551212 | 2.219817 |
| O | -3.784707 | -4.510797 | 0.123482 |
| C | 5.732312 | 1.584325 | 1.352931 |
| C | 5.489188 | 0.241790 | 0.941027 |
| C | 7.022342 | 1.945989 | 1.828839 |
| C | 8.027391 | 1.014953 | 1.922022 |
| H | 7.196414 | 2.982619 | 2.133351 |
| H | 9.013848 | 1.303251 | 2.295704 |
| C | 6.544183 | -0.703611 | 1.074711 |
| C | 7.777269 | -0.327829 | 1.551320 |
| H | 6.362284 | -1.746092 | 0.804687 |
| H | 8.569546 | -1.074978 | 1.652302 |
| C | 4.641719 | -1.970302 | -1.278062 |
| C | 4.297902 | -3.252968 | -1.799607 |
| C | 5.686382 | -1.247486 | -1.920145 |
| C | 6.383216 | -1.789796 | -2.973647 |
| H | 5.932979 | -0.242717 | -1.573360 |
| H | 7.180369 | -1.211280 | -3.449088 |
| C | 5.048562 | -3.794341 | -2.879529 |
| C | 6.075278 | -3.085351 | -3.452108 |
| H | 4.781937 | -4.786625 | -3.256450 |
| H | 6.643036 | -3.509867 | -4.284728 |
| C | -3.544835 | 1.923147 | -3.420337 |
| H | -3.472003 | 3.018430 | -3.501538 |
| H | -2.582151 | 1.494070 | -3.733359 |
| H | -4.321668 | 1.592179 | -4.136527 |
| C | -5.109393 | 2.267897 | -1.434048 |
| H | -6.024459 | 2.140873 | -2.041657 |
| H | -5.330165 | 1.956472 | -0.400576 |
| H | -4.886772 | 3.349826 | -1.419521 |
| Charge: | 0 |
| Multiplicity: | 1 |