| Title: | Mannich_R_initial_TS87_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490284 |
| 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_TS87_0 | |||
| C | 3.714800 | -1.773854 | -0.975084 |
| H | 5.492386 | -2.794249 | -1.580644 |
| C | 5.055373 | -1.839669 | -1.271559 |
| C | 3.962260 | 0.610040 | -0.396090 |
| C | 3.176117 | -0.517834 | -0.566099 |
| C | 2.200183 | 2.354979 | -0.304671 |
| C | 3.360860 | 1.825611 | 0.226286 |
| C | 2.084626 | 4.077604 | 1.364848 |
| C | 1.527891 | 3.478282 | 0.260525 |
| H | 1.601138 | 4.953741 | 1.808119 |
| O | 1.641736 | 1.765770 | -1.399771 |
| O | 1.852543 | -0.469363 | -0.263374 |
| P | 0.777342 | 0.382363 | -1.191169 |
| O | -0.362171 | 0.620890 | -0.204231 |
| O | 0.513481 | -0.216553 | -2.517336 |
| H | -1.660687 | -0.496714 | -0.559965 |
| H | -0.785484 | -5.782334 | 1.814690 |
| C | -1.116953 | -4.848970 | 1.352075 |
| C | -1.928011 | -2.447387 | 0.154406 |
| C | -0.529858 | -3.644490 | 1.725751 |
| C | -2.094493 | -4.867573 | 0.356440 |
| C | -2.477147 | -3.671856 | -0.244227 |
| C | -0.916010 | -2.431587 | 1.142169 |
| H | 0.256412 | -3.609639 | 2.483711 |
| H | -2.527267 | -5.811858 | 0.018710 |
| H | -3.209976 | -3.685684 | -1.055515 |
| N | -2.368184 | -1.239769 | -0.437587 |
| C | -3.645549 | -0.963419 | -0.748149 |
| H | -4.333015 | -1.809870 | -0.652797 |
| C | -3.942031 | -0.041173 | -1.866777 |
| C | -4.578486 | 1.631443 | -4.023056 |
| C | -5.160460 | -0.182985 | -2.545765 |
| C | -3.031771 | 0.936895 | -2.294939 |
| C | -3.351712 | 1.757911 | -3.371051 |
| C | -5.481574 | 0.652068 | -3.612966 |
| H | -5.862891 | -0.963265 | -2.238946 |
| H | -2.067499 | 1.064281 | -1.797172 |
| H | -2.629396 | 2.503117 | -3.709624 |
| H | -6.437548 | 0.531469 | -4.129637 |
| H | -4.823568 | 2.294472 | -4.856815 |
| O | -0.352301 | -1.312454 | 1.614602 |
| H | -0.348392 | -0.555497 | 0.969088 |
| C | 0.215430 | 3.904636 | -0.288958 |
| C | -4.618668 | 0.126839 | 0.833665 |
| C | -4.172251 | -0.801339 | 1.780103 |
| O | -3.028402 | -0.716099 | 2.371764 |
| Si | -2.284446 | 0.122595 | 3.700910 |
| C | -1.263880 | 1.547304 | 3.066449 |
| C | -1.306866 | -1.164454 | 4.624149 |
| C | -3.750083 | 0.727044 | 4.705740 |
| O | -4.870956 | -1.904784 | 1.973736 |
| C | -4.328873 | -2.936721 | 2.789974 |
| H | -1.895754 | 2.442100 | 2.939581 |
| H | -0.783025 | 1.325042 | 2.098000 |
| H | -0.466545 | 1.788917 | 3.792683 |
| H | -0.929720 | -0.741848 | 5.573241 |
| H | -0.447425 | -1.487562 | 4.014984 |
| H | -1.921354 | -2.048832 | 4.865787 |
| H | -3.402358 | 1.279551 | 5.597530 |
| H | -4.378558 | -0.110380 | 5.058310 |
| H | -4.389414 | 1.411641 | 4.119923 |
| H | -4.263079 | -2.603166 | 3.838762 |
| H | -3.333761 | -3.241508 | 2.428464 |
| H | -5.034534 | -3.773610 | 2.710551 |
| C | 2.851161 | -2.986960 | -1.008968 |
| C | 1.687702 | -3.034980 | -1.791520 |
| C | 0.893606 | -4.175904 | -1.804906 |
| C | 1.264162 | -5.265512 | -1.023926 |
| C | 2.410311 | -5.248922 | -0.236686 |
| C | 3.203515 | -4.106089 | -0.241068 |
| H | 1.386922 | -2.168003 | -2.386525 |
| H | -0.013813 | -4.223036 | -2.407700 |
| N | 0.414737 | -6.461900 | -1.016694 |
| H | 2.663134 | -6.118947 | 0.370378 |
| H | 4.102529 | -4.071111 | 0.380635 |
| C | -0.868898 | 4.071093 | 0.582004 |
| C | -2.142139 | 4.350843 | 0.101074 |
| C | -2.318664 | 4.492826 | -1.270449 |
| C | -1.249866 | 4.402112 | -2.158278 |
| C | 0.011314 | 4.094497 | -1.663945 |
| H | -0.716682 | 3.928326 | 1.653625 |
| H | -2.999310 | 4.438714 | 0.769454 |
| N | -3.670139 | 4.724301 | -1.796049 |
| H | -1.417130 | 4.558039 | -3.224615 |
| H | 0.846123 | 3.982218 | -2.357386 |
| O | -0.461651 | -6.539616 | -1.850666 |
| O | 0.632367 | -7.303890 | -0.169244 |
| O | -4.599409 | 4.633845 | -1.020335 |
| O | -3.780757 | 4.982751 | -2.974965 |
| C | 5.883495 | -0.686432 | -1.235659 |
| C | 5.334813 | 0.557312 | -0.809044 |
| C | 7.247771 | -0.748428 | -1.631279 |
| C | 8.035477 | 0.376408 | -1.628236 |
| H | 7.657446 | -1.711795 | -1.950188 |
| H | 9.082044 | 0.318053 | -1.939902 |
| C | 6.171264 | 1.707891 | -0.837983 |
| H | 5.755798 | 2.676186 | -0.550256 |
| C | 7.483713 | 1.619589 | -1.236345 |
| H | 8.105016 | 2.519420 | -1.257897 |
| C | 3.894750 | 2.413267 | 1.423891 |
| C | 3.264458 | 3.570360 | 1.969153 |
| C | 5.007260 | 1.866517 | 2.123445 |
| C | 5.493156 | 2.463170 | 3.262354 |
| H | 5.475450 | 0.953315 | 1.752628 |
| H | 6.347864 | 2.020472 | 3.781569 |
| C | 3.799894 | 4.174349 | 3.140134 |
| C | 4.894839 | 3.639800 | 3.772466 |
| H | 3.313532 | 5.071499 | 3.535613 |
| H | 5.296431 | 4.110137 | 4.674354 |
| C | -6.090551 | 0.117436 | 0.492446 |
| H | -6.281706 | 0.739388 | -0.395979 |
| H | -6.470316 | -0.899526 | 0.301566 |
| H | -6.683719 | 0.541070 | 1.324589 |
| C | -3.916750 | 1.463818 | 0.803753 |
| H | -4.127522 | 2.056071 | 1.714885 |
| H | -2.822247 | 1.354943 | 0.711082 |
| H | -4.268450 | 2.062475 | -0.051691 |
| Charge: | 0 |
| Multiplicity: | 1 |