| Title: | Mannich_R_initial_TS219_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490351 |
| 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_TS219_1 | |||
| C | 3.144532 | 2.665928 | 0.597673 |
| H | 4.202529 | 4.332945 | 1.423319 |
| C | 4.208032 | 3.254921 | 1.234786 |
| C | 4.259457 | 0.462341 | 0.743502 |
| C | 3.196004 | 1.261243 | 0.368365 |
| C | 3.051599 | -1.700925 | 0.731510 |
| C | 4.187144 | -0.986245 | 0.386525 |
| C | 3.764451 | -3.639159 | -0.501641 |
| C | 2.794097 | -3.016794 | 0.244694 |
| H | 3.589441 | -4.650332 | -0.881853 |
| O | 2.099358 | -1.121285 | 1.517559 |
| O | 2.096814 | 0.683916 | -0.194624 |
| P | 1.049860 | -0.023562 | 0.873081 |
| O | 0.044383 | -0.718336 | -0.023567 |
| O | 0.588263 | 0.880279 | 1.953571 |
| H | -1.022268 | 0.386661 | -0.887614 |
| H | 0.239706 | 0.473563 | -6.621423 |
| C | -0.137926 | 0.535254 | -5.596839 |
| C | -1.095165 | 0.658507 | -2.968245 |
| C | 0.256039 | -0.413186 | -4.660822 |
| C | -0.996702 | 1.570026 | -5.222896 |
| C | -1.455607 | 1.630190 | -3.911531 |
| C | -0.204154 | -0.376312 | -3.336819 |
| H | 0.934662 | -1.226969 | -4.928103 |
| H | -1.294021 | 2.338976 | -5.940361 |
| H | -2.090322 | 2.462562 | -3.593199 |
| N | -1.618282 | 0.741966 | -1.654183 |
| C | -2.883790 | 1.084889 | -1.379053 |
| H | -3.477086 | 1.369876 | -2.252578 |
| C | -3.218365 | 1.813496 | -0.138095 |
| C | -3.936906 | 3.195641 | 2.191794 |
| C | -4.430072 | 2.515665 | -0.071197 |
| C | -2.356469 | 1.838487 | 0.963980 |
| C | -2.720734 | 2.517897 | 2.123918 |
| C | -4.786599 | 3.203269 | 1.084131 |
| H | -5.086377 | 2.548503 | -0.945173 |
| H | -1.381726 | 1.344439 | 0.958714 |
| H | -2.023920 | 2.521746 | 2.966677 |
| H | -5.723603 | 3.765996 | 1.113293 |
| H | -4.212953 | 3.744117 | 3.096926 |
| O | 0.190074 | -1.362597 | -2.523942 |
| H | 0.152361 | -1.146502 | -1.548072 |
| C | 1.427028 | -3.581332 | 0.407836 |
| C | -4.026262 | -0.782313 | -1.291317 |
| C | -3.866768 | -0.917326 | 0.091418 |
| O | -4.721132 | -0.450042 | 0.954848 |
| Si | -6.111832 | -1.073948 | 1.768258 |
| C | -7.510008 | 0.078303 | 1.317160 |
| C | -5.702513 | -0.960911 | 3.585817 |
| C | -6.337432 | -2.822638 | 1.158057 |
| O | -2.741446 | -1.404092 | 0.553059 |
| C | -2.430100 | -1.337734 | 1.944657 |
| H | -7.798344 | -0.021099 | 0.256895 |
| H | -7.208831 | 1.125991 | 1.495995 |
| H | -8.403378 | -0.130183 | 1.933112 |
| H | -4.896108 | -1.660065 | 3.865376 |
| H | -6.587488 | -1.201682 | 4.201906 |
| H | -5.376755 | 0.062821 | 3.842631 |
| H | -6.570325 | -2.843985 | 0.078796 |
| H | -7.172866 | -3.312388 | 1.690642 |
| H | -5.432113 | -3.436257 | 1.320198 |
| H | -2.879313 | -2.203047 | 2.457288 |
| H | -2.787272 | -0.395599 | 2.381992 |
| H | -1.336437 | -1.382907 | 1.991561 |
| C | 1.899691 | 3.373785 | 0.193336 |
| C | 1.121317 | 4.045036 | 1.143692 |
| C | -0.129408 | 4.554224 | 0.807878 |
| C | -0.600110 | 4.371187 | -0.488150 |
| C | 0.166118 | 3.745093 | -1.466306 |
| C | 1.418589 | 3.258187 | -1.119590 |
| H | 1.472125 | 4.108576 | 2.176450 |
| H | -0.763523 | 5.044625 | 1.547027 |
| N | -1.961567 | 4.805609 | -0.822539 |
| H | -0.224108 | 3.622713 | -2.476841 |
| H | 2.013881 | 2.736529 | -1.871879 |
| C | 0.669928 | -3.832202 | -0.743614 |
| C | -0.676494 | -4.164814 | -0.655347 |
| C | -1.254446 | -4.267420 | 0.604508 |
| C | -0.510428 | -4.096078 | 1.770942 |
| C | 0.828962 | -3.745534 | 1.665246 |
| H | 1.115118 | -3.669618 | -1.727437 |
| H | -1.285545 | -4.293475 | -1.550174 |
| N | -2.698922 | -4.487873 | 0.705605 |
| H | -0.991626 | -4.203532 | 2.743455 |
| H | 1.411490 | -3.559779 | 2.569905 |
| O | -2.557534 | 5.479945 | -0.012807 |
| O | -2.420791 | 4.456009 | -1.893535 |
| O | -3.331595 | -4.637348 | -0.316641 |
| O | -3.197841 | -4.485054 | 1.817561 |
| C | 5.314898 | 2.482586 | 1.685558 |
| C | 5.338821 | 1.073040 | 1.462168 |
| C | 6.390301 | 3.090827 | 2.389364 |
| C | 7.431202 | 2.339979 | 2.878431 |
| H | 6.367927 | 4.173867 | 2.544995 |
| H | 8.249135 | 2.820366 | 3.422602 |
| C | 6.417653 | 0.321168 | 2.003951 |
| H | 6.425748 | -0.763413 | 1.873175 |
| C | 7.435809 | 0.937103 | 2.691786 |
| H | 8.252920 | 0.337682 | 3.103084 |
| C | 5.171253 | -1.622630 | -0.443125 |
| C | 4.974042 | -2.978364 | -0.840973 |
| C | 6.323838 | -0.945413 | -0.933310 |
| C | 7.251337 | -1.593383 | -1.713576 |
| H | 6.469140 | 0.108504 | -0.690707 |
| H | 8.127550 | -1.048332 | -2.076003 |
| C | 5.957809 | -3.625441 | -1.638425 |
| C | 7.078722 | -2.954553 | -2.059968 |
| H | 5.796355 | -4.669866 | -1.922628 |
| H | 7.826967 | -3.460940 | -2.676041 |
| C | -3.191531 | -1.667170 | -2.182099 |
| H | -3.613318 | -2.689082 | -2.205796 |
| H | -3.178521 | -1.278755 | -3.214196 |
| H | -2.152823 | -1.746509 | -1.830801 |
| C | -5.393823 | -0.406007 | -1.805900 |
| H | -6.067268 | -1.283844 | -1.845358 |
| H | -5.876222 | 0.361788 | -1.181047 |
| H | -5.320389 | -0.015881 | -2.836110 |
| Charge: | 0 |
| Multiplicity: | 1 |