| Title: | Mannich_R_initial_TS166_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490323 |
| 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_R_initial_TS166_0 | |||
| C | 2.834350 | -3.027964 | 0.376455 |
| H | 3.365390 | -4.806788 | -0.688094 |
| C | 3.556142 | -3.737443 | -0.554948 |
| C | 4.057336 | -0.976407 | -0.239105 |
| C | 3.133253 | -1.643559 | 0.548114 |
| C | 3.073942 | 1.278069 | -0.157373 |
| C | 4.212189 | 0.499037 | -0.079216 |
| C | 4.297690 | 3.319385 | 0.137907 |
| C | 3.088537 | 2.698187 | -0.055765 |
| H | 4.342712 | 4.410418 | 0.211050 |
| O | 1.859213 | 0.667073 | -0.271115 |
| O | 2.456212 | -0.966574 | 1.517501 |
| P | 1.237970 | 0.079150 | 1.148014 |
| O | 1.153778 | 1.097578 | 2.218357 |
| O | 0.001626 | -0.677315 | 0.684508 |
| H | -1.212203 | 0.523927 | 0.068757 |
| H | -1.666720 | 0.475474 | -5.763001 |
| C | -1.755038 | 0.545098 | -4.675234 |
| C | -1.954537 | 0.699479 | -1.882513 |
| C | -1.103645 | -0.381504 | -3.870589 |
| C | -2.508737 | 1.564330 | -4.091387 |
| C | -2.590683 | 1.639639 | -2.704398 |
| C | -1.186253 | -0.332392 | -2.471634 |
| H | -0.504873 | -1.187106 | -4.302565 |
| H | -3.010723 | 2.314934 | -4.707091 |
| H | -3.126998 | 2.472422 | -2.240749 |
| N | -2.029217 | 0.835473 | -0.474681 |
| C | -3.098225 | 1.312236 | 0.188326 |
| H | -3.948222 | 1.559821 | -0.454403 |
| C | -2.935328 | 2.202266 | 1.355261 |
| C | -2.676205 | 4.019959 | 3.469481 |
| C | -3.948358 | 3.137585 | 1.619095 |
| C | -1.787525 | 2.195279 | 2.156122 |
| C | -1.665971 | 3.094160 | 3.211978 |
| C | -3.816685 | 4.045416 | 2.664730 |
| H | -4.831531 | 3.176470 | 0.975817 |
| H | -0.950788 | 1.516525 | 1.980498 |
| H | -0.754687 | 3.068848 | 3.815133 |
| H | -4.598576 | 4.788450 | 2.839918 |
| H | -2.570510 | 4.737734 | 4.287947 |
| O | -0.562243 | -1.300171 | -1.791519 |
| H | -0.315595 | -1.066804 | -0.854180 |
| C | 1.793842 | 3.425623 | -0.114932 |
| C | -4.126694 | -0.319314 | 1.219281 |
| C | -4.243455 | -0.978877 | -0.008087 |
| O | -5.234901 | -0.680454 | -0.808268 |
| Si | -5.774502 | -1.582161 | -2.200749 |
| C | -7.317385 | -0.641255 | -2.669639 |
| C | -6.155147 | -3.311619 | -1.594984 |
| C | -4.494947 | -1.546389 | -3.550062 |
| O | -3.378355 | -1.791566 | -0.569340 |
| C | -2.520124 | -2.718033 | 0.101189 |
| H | -8.042386 | -0.616058 | -1.837642 |
| H | -7.811171 | -1.111582 | -3.538825 |
| H | -7.073956 | 0.400369 | -2.943759 |
| H | -6.631767 | -3.901395 | -2.398975 |
| H | -6.849754 | -3.291892 | -0.736702 |
| H | -5.239882 | -3.846051 | -1.287424 |
| H | -4.911667 | -1.982957 | -4.476420 |
| H | -3.591850 | -2.113270 | -3.271850 |
| H | -4.182450 | -0.511589 | -3.773242 |
| H | -1.639741 | -2.219794 | 0.525724 |
| H | -2.191772 | -3.404050 | -0.689150 |
| H | -3.081377 | -3.272892 | 0.868561 |
| C | 1.692751 | -3.640193 | 1.104170 |
| C | 0.756813 | -4.397332 | 0.383522 |
| C | -0.375947 | -4.913979 | 1.000590 |
| C | -0.574149 | -4.657123 | 2.352669 |
| C | 0.353673 | -3.945375 | 3.107407 |
| C | 1.484742 | -3.441172 | 2.477993 |
| H | 0.895340 | -4.541969 | -0.690966 |
| H | -1.119305 | -5.485131 | 0.443120 |
| N | -1.813800 | -5.117435 | 2.990776 |
| H | 0.173179 | -3.778710 | 4.170012 |
| H | 2.204453 | -2.860936 | 3.056249 |
| C | 1.410854 | 4.284549 | 0.922831 |
| C | 0.164030 | 4.901937 | 0.914215 |
| C | -0.704688 | 4.635915 | -0.138544 |
| C | -0.345311 | 3.806207 | -1.195423 |
| C | 0.906653 | 3.208111 | -1.179493 |
| H | 2.081435 | 4.430162 | 1.773140 |
| H | -0.157757 | 5.551308 | 1.728884 |
| N | -2.050784 | 5.218268 | -0.121628 |
| H | -1.040909 | 3.626523 | -2.014617 |
| H | 1.189450 | 2.541654 | -1.997087 |
| O | -2.706695 | -5.510887 | 2.264631 |
| O | -1.883529 | -5.064154 | 4.197840 |
| O | -2.276070 | 6.105044 | 0.671226 |
| O | -2.869977 | 4.772381 | -0.902903 |
| C | 4.523805 | -3.112024 | -1.381391 |
| C | 4.747676 | -1.709276 | -1.261725 |
| C | 5.229660 | -3.853769 | -2.368666 |
| C | 6.097242 | -3.231954 | -3.231450 |
| H | 5.056950 | -4.932321 | -2.436345 |
| H | 6.631706 | -3.810355 | -3.990123 |
| C | 5.625476 | -1.090855 | -2.196528 |
| H | 5.771807 | -0.010051 | -2.159126 |
| C | 6.282222 | -1.830905 | -3.150279 |
| H | 6.949630 | -1.330368 | -3.857483 |
| C | 5.463135 | 1.148449 | 0.185111 |
| C | 5.499685 | 2.571864 | 0.271102 |
| C | 6.668693 | 0.428122 | 0.411095 |
| C | 7.849398 | 1.084507 | 0.664784 |
| H | 6.647881 | -0.663663 | 0.390476 |
| H | 8.762591 | 0.508777 | 0.840047 |
| C | 6.739333 | 3.221645 | 0.521486 |
| C | 7.891554 | 2.498402 | 0.709215 |
| H | 6.756495 | 4.314629 | 0.573538 |
| H | 8.837735 | 3.009913 | 0.906556 |
| C | -3.118848 | -0.732153 | 2.272226 |
| H | -2.084665 | -0.787487 | 1.899722 |
| H | -3.125629 | 0.016058 | 3.080484 |
| H | -3.379202 | -1.703270 | 2.730809 |
| C | -5.406363 | 0.276806 | 1.765835 |
| H | -5.178350 | 1.014712 | 2.551160 |
| H | -6.008299 | 0.768529 | 0.986459 |
| H | -6.030977 | -0.512291 | 2.226077 |
| Charge: | 0 |
| Multiplicity: | 1 |