| Title: | Mannich_S_initial_TS130_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489987 |
| 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_TS130_0 | |||
| C | 3.901555 | 0.917194 | 0.972161 |
| H | 5.882230 | 1.438838 | 1.581976 |
| C | 5.218391 | 0.633368 | 1.253152 |
| C | 3.539442 | -1.438581 | 0.354261 |
| C | 3.057729 | -0.154023 | 0.546599 |
| C | 1.422551 | -2.725743 | 0.350440 |
| C | 2.645376 | -2.471849 | -0.241667 |
| C | 0.894386 | -4.432584 | -1.247165 |
| C | 0.506509 | -3.702183 | -0.145475 |
| H | 0.241934 | -5.222577 | -1.630235 |
| O | 1.075107 | -2.001595 | 1.451434 |
| O | 1.752584 | 0.118398 | 0.261065 |
| P | 0.540049 | -0.459617 | 1.242462 |
| O | -0.659500 | -0.484078 | 0.304316 |
| O | 0.483975 | 0.212750 | 2.557228 |
| H | -1.607818 | 0.974903 | 0.394770 |
| H | -5.779285 | 0.159876 | 4.372444 |
| C | -5.059709 | 0.482697 | 3.615238 |
| C | -3.216428 | 1.281504 | 1.667706 |
| C | -4.513056 | -0.453652 | 2.745021 |
| C | -4.666365 | 1.819568 | 3.539319 |
| C | -3.738042 | 2.205349 | 2.578772 |
| C | -3.589606 | -0.077835 | 1.763032 |
| H | -4.784620 | -1.509883 | 2.814670 |
| H | -5.062803 | 2.558374 | 4.240529 |
| H | -3.401108 | 3.245148 | 2.544073 |
| N | -2.312647 | 1.683200 | 0.653720 |
| C | -2.305110 | 2.867853 | 0.028153 |
| H | -2.901323 | 3.649434 | 0.508831 |
| C | -1.050820 | 3.351356 | -0.603475 |
| C | 1.238505 | 4.340597 | -1.881506 |
| C | -0.827022 | 4.733199 | -0.697988 |
| C | -0.093882 | 2.470161 | -1.125343 |
| C | 1.047195 | 2.965409 | -1.751240 |
| C | 0.301176 | 5.226411 | -1.347412 |
| H | -1.537842 | 5.432822 | -0.249482 |
| H | -0.220665 | 1.387592 | -1.044101 |
| H | 1.793393 | 2.262461 | -2.129958 |
| H | 0.467171 | 6.305504 | -1.407071 |
| H | 2.135207 | 4.727329 | -2.373224 |
| O | -3.141295 | -1.027624 | 0.919898 |
| H | -2.181689 | -0.912147 | 0.680424 |
| C | -0.837915 | -3.893591 | 0.460708 |
| C | -3.718620 | 2.910038 | -1.522685 |
| C | -3.064886 | 1.952548 | -2.325789 |
| O | -3.226841 | 0.705326 | -2.034812 |
| Si | -2.872356 | -0.755292 | -2.945455 |
| C | -4.060387 | -1.945428 | -2.155473 |
| C | -1.074567 | -1.180201 | -2.747332 |
| C | -3.341355 | -0.408078 | -4.727950 |
| O | -2.174788 | 2.123610 | -3.284234 |
| C | -1.867324 | 3.324930 | -3.972901 |
| H | -3.920595 | -2.968737 | -2.546551 |
| H | -5.103138 | -1.642958 | -2.357486 |
| H | -3.908917 | -1.953769 | -1.061701 |
| H | -0.860549 | -2.159304 | -3.214929 |
| H | -0.792478 | -1.226885 | -1.679940 |
| H | -0.434842 | -0.425265 | -3.236899 |
| H | -3.360076 | -1.359268 | -5.291261 |
| H | -4.350145 | 0.036450 | -4.800016 |
| H | -2.624219 | 0.265115 | -5.226173 |
| H | -2.782986 | 3.821948 | -4.326558 |
| H | -1.264796 | 3.010859 | -4.835991 |
| H | -1.268799 | 3.997258 | -3.340625 |
| C | 3.401418 | 2.316578 | 1.049606 |
| C | 2.242603 | 2.648477 | 1.766752 |
| C | 1.784942 | 3.960289 | 1.797031 |
| C | 2.496638 | 4.941928 | 1.116751 |
| C | 3.669502 | 4.652282 | 0.427313 |
| C | 4.113497 | 3.335605 | 0.397794 |
| H | 1.680572 | 1.875814 | 2.299348 |
| H | 0.873731 | 4.222887 | 2.335030 |
| N | 1.962367 | 6.307255 | 1.070158 |
| H | 4.201512 | 5.447281 | -0.096161 |
| H | 5.017105 | 3.086317 | -0.165576 |
| C | -1.931551 | -4.164606 | -0.376313 |
| C | -3.207222 | -4.351971 | 0.138618 |
| C | -3.397142 | -4.226997 | 1.507708 |
| C | -2.341432 | -3.957145 | 2.370575 |
| C | -1.063681 | -3.809149 | 1.845291 |
| H | -1.788049 | -4.199591 | -1.459148 |
| H | -4.061538 | -4.555445 | -0.507039 |
| N | -4.757085 | -4.349751 | 2.044689 |
| H | -2.526140 | -3.861788 | 3.441063 |
| H | -0.233319 | -3.605379 | 2.520810 |
| O | 2.550544 | 7.120945 | 0.387011 |
| O | 0.946480 | 6.540965 | 1.689713 |
| O | -4.936926 | -4.033329 | 3.203229 |
| O | -5.623138 | -4.755262 | 1.300437 |
| C | 5.734109 | -0.685823 | 1.181258 |
| C | 4.886775 | -1.741802 | 0.740981 |
| C | 7.075446 | -0.973569 | 1.555821 |
| C | 7.556931 | -2.258650 | 1.517976 |
| H | 7.715713 | -0.149958 | 1.886445 |
| H | 8.588291 | -2.470735 | 1.813120 |
| C | 5.409335 | -3.065581 | 0.735106 |
| C | 6.706897 | -3.315629 | 1.112509 |
| H | 4.762899 | -3.894315 | 0.439046 |
| H | 7.083595 | -4.342350 | 1.107519 |
| C | 2.992074 | -3.171774 | -1.444222 |
| C | 2.114867 | -4.185559 | -1.925068 |
| C | 4.161935 | -2.880805 | -2.200656 |
| C | 4.460995 | -3.586586 | -3.341412 |
| H | 4.825663 | -2.079322 | -1.870949 |
| H | 5.364277 | -3.342325 | -3.907629 |
| C | 2.460111 | -4.910939 | -3.099113 |
| C | 3.609621 | -4.623953 | -3.792402 |
| H | 1.784093 | -5.698355 | -3.446750 |
| H | 3.863957 | -5.184539 | -4.696249 |
| C | -3.844683 | 4.373157 | -1.895628 |
| H | -2.916390 | 4.843164 | -2.241459 |
| H | -4.622863 | 4.524009 | -2.666671 |
| H | -4.175653 | 4.936613 | -1.005297 |
| C | -4.955389 | 2.392382 | -0.806327 |
| H | -5.828659 | 2.419584 | -1.485629 |
| H | -4.832245 | 1.362048 | -0.448014 |
| H | -5.194090 | 3.029959 | 0.061048 |
| Charge: | 0 |
| Multiplicity: | 1 |