| Title: | Mannich_S_initial_TS101_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489971 |
| 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_TS101_0 | |||
| C | -2.994680 | -2.747583 | 0.554807 |
| H | -3.752391 | -4.417782 | 1.653447 |
| C | -3.946912 | -3.402845 | 1.293559 |
| C | -4.456524 | -0.768130 | 0.383194 |
| C | -3.274506 | -1.431473 | 0.088911 |
| C | -3.656495 | 1.551101 | 0.154417 |
| C | -4.648942 | 0.628367 | -0.111715 |
| C | -4.792377 | 3.316190 | -1.006566 |
| C | -3.689472 | 2.901725 | -0.302990 |
| H | -4.851420 | 4.346709 | -1.370270 |
| O | -2.542071 | 1.141299 | 0.825007 |
| O | -2.320589 | -0.839118 | -0.680145 |
| P | -1.396017 | 0.400360 | -0.097696 |
| O | -0.955812 | 1.199498 | -1.267872 |
| O | -0.401830 | -0.133505 | 0.914349 |
| H | 1.187139 | -0.652225 | 0.399654 |
| H | 4.348810 | -0.244447 | 5.308081 |
| C | 3.897275 | -0.368696 | 4.319636 |
| C | 2.743529 | -0.650742 | 1.788524 |
| C | 2.865478 | 0.477463 | 3.922774 |
| C | 4.330281 | -1.388040 | 3.471534 |
| C | 3.745428 | -1.527943 | 2.216362 |
| C | 2.261238 | 0.344806 | 2.667878 |
| H | 2.494203 | 1.268862 | 4.578649 |
| H | 5.116187 | -2.079373 | 3.786322 |
| H | 4.052514 | -2.339506 | 1.550408 |
| N | 2.211536 | -0.765574 | 0.482191 |
| C | 2.963382 | -0.918020 | -0.620497 |
| H | 3.991570 | -1.240859 | -0.433798 |
| C | 2.353274 | -1.538404 | -1.820480 |
| C | 1.250049 | -2.854970 | -4.031784 |
| C | 3.110244 | -2.469807 | -2.541733 |
| C | 1.044686 | -1.257456 | -2.230648 |
| C | 0.499194 | -1.910208 | -3.331297 |
| C | 2.557608 | -3.134206 | -3.634208 |
| H | 4.129430 | -2.705976 | -2.222575 |
| H | 0.443321 | -0.497706 | -1.728921 |
| H | -0.525416 | -1.674253 | -3.630163 |
| H | 3.149899 | -3.880811 | -4.169250 |
| H | 0.816285 | -3.376177 | -4.890144 |
| O | 1.298763 | 1.220593 | 2.329073 |
| H | 0.581461 | 0.792708 | 1.774496 |
| C | -2.455463 | 3.710964 | -0.108892 |
| C | 3.458004 | 1.016816 | -1.385685 |
| C | 4.591212 | 1.106719 | -0.558502 |
| O | 5.677820 | 0.469353 | -0.908326 |
| Si | 7.241239 | 0.479114 | -0.138968 |
| C | 7.122955 | -0.430221 | 1.483705 |
| C | 7.794546 | 2.255775 | 0.044601 |
| C | 8.271289 | -0.444783 | -1.392058 |
| O | 4.703170 | 1.663803 | 0.626980 |
| C | 3.985291 | 2.816306 | 1.087754 |
| H | 6.427561 | 0.070507 | 2.177558 |
| H | 8.117940 | -0.485197 | 1.962445 |
| H | 6.762940 | -1.463203 | 1.334434 |
| H | 7.223395 | 2.784972 | 0.825327 |
| H | 7.678449 | 2.807615 | -0.905042 |
| H | 8.863697 | 2.291337 | 0.322457 |
| H | 9.315893 | -0.539177 | -1.044970 |
| H | 7.876636 | -1.462866 | -1.555926 |
| H | 8.281529 | 0.077598 | -2.364563 |
| H | 3.895677 | 3.562901 | 0.285616 |
| H | 4.600168 | 3.223168 | 1.901280 |
| H | 2.999168 | 2.535254 | 1.479576 |
| C | -1.646811 | -3.328946 | 0.278537 |
| C | -0.607347 | -3.097738 | 1.188832 |
| C | 0.677917 | -3.560457 | 0.933422 |
| C | 0.908231 | -4.275483 | -0.237351 |
| C | -0.108199 | -4.547640 | -1.147596 |
| C | -1.385400 | -4.060330 | -0.885967 |
| H | -0.801206 | -2.510099 | 2.087569 |
| H | 1.498080 | -3.363503 | 1.625441 |
| N | 2.268235 | -4.738757 | -0.529811 |
| H | 0.114993 | -5.111060 | -2.054057 |
| H | -2.190236 | -4.234519 | -1.604749 |
| C | -1.752635 | 4.172954 | -1.227878 |
| C | -0.464442 | 4.679326 | -1.100536 |
| C | 0.110319 | 4.726581 | 0.165508 |
| C | -0.589497 | 4.345131 | 1.307939 |
| C | -1.875878 | 3.845209 | 1.161520 |
| H | -2.184202 | 4.044501 | -2.223168 |
| H | 0.114516 | 4.982408 | -1.973255 |
| N | 1.515264 | 5.118412 | 0.299869 |
| H | -0.106510 | 4.396148 | 2.283932 |
| H | -2.413982 | 3.488689 | 2.041899 |
| O | 2.413226 | -5.561631 | -1.405855 |
| O | 3.180818 | -4.261173 | 0.117878 |
| O | 1.978661 | 5.208957 | 1.418004 |
| O | 2.157280 | 5.305159 | -0.716627 |
| C | -5.166607 | -2.766702 | 1.649947 |
| C | -5.412517 | -1.426746 | 1.227765 |
| C | -6.123603 | -3.430347 | 2.465773 |
| C | -7.266353 | -2.790651 | 2.877904 |
| H | -5.924656 | -4.462293 | 2.771119 |
| H | -7.993064 | -3.309787 | 3.508992 |
| C | -6.590534 | -0.782468 | 1.701750 |
| C | -7.491314 | -1.445395 | 2.500254 |
| H | -6.774224 | 0.259260 | 1.431888 |
| H | -8.386563 | -0.925378 | 2.852848 |
| C | -5.769125 | 1.052293 | -0.902558 |
| C | -5.849594 | 2.416144 | -1.316403 |
| C | -6.787651 | 0.157852 | -1.334013 |
| C | -7.848658 | 0.600243 | -2.087715 |
| H | -6.717055 | -0.898179 | -1.065648 |
| H | -8.617441 | -0.108213 | -2.409000 |
| C | -6.967122 | 2.845098 | -2.083838 |
| C | -7.950434 | 1.962213 | -2.457488 |
| H | -7.023222 | 3.896062 | -2.383897 |
| H | -8.802238 | 2.304410 | -3.051829 |
| C | 2.203962 | 1.810297 | -1.103390 |
| H | 1.379651 | 1.463850 | -1.744271 |
| H | 1.849036 | 1.700361 | -0.068739 |
| H | 2.335934 | 2.885369 | -1.316540 |
| C | 3.761203 | 0.807480 | -2.858754 |
| H | 2.845843 | 0.517216 | -3.396783 |
| H | 4.126229 | 1.751251 | -3.306263 |
| H | 4.522109 | 0.031583 | -3.029241 |
| Charge: | 0 |
| Multiplicity: | 1 |