| Title: | Mannich_S_initial_TS100_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489970 |
| 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_TS100_0 | |||
| C | 1.732582 | 3.241470 | -0.328199 |
| H | 2.068583 | 5.224631 | 0.394459 |
| C | 2.498090 | 4.229207 | 0.245143 |
| C | 3.619089 | 1.673113 | -0.140962 |
| C | 2.321838 | 1.959854 | -0.525505 |
| C | 3.401847 | -0.763504 | 0.188208 |
| C | 4.128182 | 0.287926 | -0.342322 |
| C | 4.975688 | -2.381723 | -0.631755 |
| C | 3.803387 | -2.123558 | 0.042142 |
| H | 5.323608 | -3.414244 | -0.733060 |
| O | 2.244092 | -0.495707 | 0.861194 |
| O | 1.553844 | 0.964953 | -1.064301 |
| P | 0.891326 | -0.118389 | -0.004328 |
| O | 0.373098 | -1.276796 | -0.780513 |
| O | 0.006653 | 0.653060 | 0.947901 |
| H | -1.655652 | 1.138982 | 0.773981 |
| H | -3.557448 | 3.515465 | 5.803624 |
| C | -3.360997 | 3.069430 | 4.824511 |
| C | -2.843956 | 1.895094 | 2.336965 |
| C | -2.255082 | 2.248122 | 4.653640 |
| C | -4.204840 | 3.339800 | 3.744218 |
| C | -3.932359 | 2.761867 | 2.511035 |
| C | -1.963686 | 1.651570 | 3.416111 |
| H | -1.573104 | 2.032047 | 5.479655 |
| H | -5.060568 | 4.010387 | 3.855131 |
| H | -4.556342 | 3.003984 | 1.646207 |
| N | -2.636816 | 1.288866 | 1.070146 |
| C | -3.622459 | 0.792839 | 0.317383 |
| H | -4.629842 | 1.047997 | 0.654322 |
| C | -3.475830 | 0.707545 | -1.151346 |
| C | -3.281742 | 0.687509 | -3.943734 |
| C | -4.556740 | 1.123957 | -1.940658 |
| C | -2.307302 | 0.257548 | -1.773506 |
| C | -2.212876 | 0.249157 | -3.161431 |
| C | -4.455886 | 1.125921 | -3.329871 |
| H | -5.470770 | 1.488495 | -1.463313 |
| H | -1.468317 | -0.127036 | -1.191144 |
| H | -1.287955 | -0.102728 | -3.625624 |
| H | -5.292646 | 1.488314 | -3.932506 |
| H | -3.199805 | 0.693228 | -5.034577 |
| O | -0.895874 | 0.849876 | 3.365576 |
| H | -0.509173 | 0.720379 | 2.455232 |
| C | 2.957355 | -3.231714 | 0.553609 |
| C | -3.897908 | -1.248238 | 1.068695 |
| C | -4.279076 | -1.805055 | -0.152743 |
| O | -3.467151 | -2.343100 | -1.005024 |
| Si | -2.504504 | -3.728604 | -1.419204 |
| C | -1.513052 | -4.333661 | 0.033813 |
| C | -1.417717 | -3.140733 | -2.802957 |
| C | -3.751719 | -5.020790 | -1.959792 |
| O | -5.534615 | -1.648997 | -0.547922 |
| C | -5.915546 | -2.048353 | -1.854865 |
| H | -0.704596 | -3.621939 | 0.273089 |
| H | -1.049726 | -5.294833 | -0.256717 |
| H | -2.119398 | -4.520130 | 0.935964 |
| H | -0.855291 | -3.996428 | -3.219776 |
| H | -0.690469 | -2.410005 | -2.403387 |
| H | -2.000223 | -2.678437 | -3.618058 |
| H | -3.230604 | -5.966427 | -2.196194 |
| H | -4.484135 | -5.240624 | -1.162250 |
| H | -4.301832 | -4.708107 | -2.864451 |
| H | -5.923461 | -3.147361 | -1.936555 |
| H | -5.242031 | -1.618248 | -2.612620 |
| H | -6.933757 | -1.661337 | -1.995206 |
| C | 0.309906 | 3.488195 | -0.678953 |
| C | -0.568468 | 3.960566 | 0.305655 |
| C | -1.907714 | 4.192605 | 0.015415 |
| C | -2.356106 | 3.965723 | -1.280718 |
| C | -1.506007 | 3.519467 | -2.287624 |
| C | -0.176449 | 3.264348 | -1.974709 |
| H | -0.204125 | 4.109472 | 1.325395 |
| H | -2.602495 | 4.526916 | 0.786922 |
| N | -3.774220 | 4.162271 | -1.587757 |
| H | -1.899033 | 3.350069 | -3.290796 |
| H | 0.496065 | 2.880935 | -2.744988 |
| C | 2.716469 | -4.344985 | -0.265187 |
| C | 1.926585 | -5.400627 | 0.171815 |
| C | 1.366971 | -5.332061 | 1.442484 |
| C | 1.591472 | -4.248256 | 2.285275 |
| C | 2.387646 | -3.201737 | 1.835811 |
| H | 3.130716 | -4.368396 | -1.276285 |
| H | 1.720648 | -6.261755 | -0.464710 |
| N | 0.473664 | -6.410540 | 1.885176 |
| H | 1.135256 | -4.229960 | 3.275627 |
| H | 2.561810 | -2.344315 | 2.487293 |
| O | -4.086908 | 4.332878 | -2.744667 |
| O | -4.561822 | 4.126978 | -0.660826 |
| O | 0.027495 | -6.349276 | 3.009645 |
| O | 0.222921 | -7.295112 | 1.091606 |
| C | 3.828264 | 3.987455 | 0.675446 |
| C | 4.392614 | 2.689718 | 0.510445 |
| C | 4.591947 | 5.008340 | 1.305532 |
| C | 5.853376 | 4.751884 | 1.782472 |
| H | 4.148759 | 6.003007 | 1.413972 |
| H | 6.430582 | 5.542450 | 2.269950 |
| C | 5.690460 | 2.449126 | 1.043204 |
| C | 6.400068 | 3.451969 | 1.659036 |
| H | 6.122820 | 1.449562 | 0.967584 |
| H | 7.394197 | 3.241478 | 2.063380 |
| C | 5.305524 | 0.003333 | -1.107892 |
| C | 5.744806 | -1.346832 | -1.221981 |
| C | 6.042321 | 1.011061 | -1.791504 |
| C | 7.173309 | 0.697978 | -2.506465 |
| H | 5.696192 | 2.045823 | -1.750648 |
| H | 7.721387 | 1.488880 | -3.026257 |
| C | 6.927374 | -1.638030 | -1.956914 |
| C | 7.631986 | -0.639475 | -2.582002 |
| H | 7.260189 | -2.678385 | -2.024222 |
| H | 8.537366 | -0.874296 | -3.148540 |
| C | -4.966548 | -0.977027 | 2.106231 |
| H | -5.917421 | -0.652320 | 1.656089 |
| H | -5.168458 | -1.888849 | 2.699790 |
| H | -4.627223 | -0.199618 | 2.811348 |
| C | -2.533611 | -1.582394 | 1.605791 |
| H | -2.217317 | -0.834613 | 2.348242 |
| H | -2.539604 | -2.557921 | 2.125403 |
| H | -1.760418 | -1.609420 | 0.822135 |
| Charge: | 0 |
| Multiplicity: | 1 |