| Title: | Mannich_S_initial_TS354_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490075 |
| 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_TS354_0 | |||
| C | 3.790345 | -0.698371 | 0.896879 |
| H | 5.850855 | -1.072891 | 1.315898 |
| C | 4.870803 | -1.518486 | 1.119455 |
| C | 2.362243 | -2.671352 | 0.567918 |
| C | 2.524416 | -1.298189 | 0.633045 |
| C | -0.097792 | -2.868548 | 0.818121 |
| C | 1.051534 | -3.237325 | 0.145392 |
| C | -1.462377 | -4.302470 | -0.539345 |
| C | -1.386700 | -3.386795 | 0.486253 |
| H | -2.426925 | -4.750001 | -0.796073 |
| O | -0.000428 | -1.927842 | 1.808237 |
| O | 1.479970 | -0.472890 | 0.359215 |
| P | 0.106983 | -0.371502 | 1.283816 |
| O | -0.981134 | -0.074773 | 0.292579 |
| O | 0.324575 | 0.525923 | 2.462597 |
| H | -0.371734 | 1.426349 | -0.570012 |
| H | 1.809503 | 6.550893 | 1.275931 |
| C | 1.457654 | 5.644861 | 0.777349 |
| C | 0.539559 | 3.318659 | -0.492751 |
| C | 0.616436 | 4.760838 | 1.446804 |
| C | 1.884044 | 5.341381 | -0.515327 |
| C | 1.438215 | 4.178349 | -1.135496 |
| C | 0.159891 | 3.588740 | 0.838230 |
| H | 0.284960 | 4.959587 | 2.469208 |
| H | 2.586655 | 5.997725 | -1.034695 |
| H | 1.807872 | 3.931155 | -2.133898 |
| N | 0.013329 | 2.188676 | -1.157647 |
| C | -0.214430 | 2.148073 | -2.472594 |
| H | 0.119505 | 3.031052 | -3.021522 |
| C | -0.194472 | 0.899765 | -3.257922 |
| C | -0.030908 | -1.401195 | -4.855133 |
| C | 0.018508 | 1.001154 | -4.642158 |
| C | -0.305719 | -0.374511 | -2.681634 |
| C | -0.226710 | -1.513385 | -3.478357 |
| C | 0.096352 | -0.139118 | -5.436367 |
| H | 0.139770 | 1.986103 | -5.101625 |
| H | -0.447303 | -0.482214 | -1.603759 |
| H | -0.305074 | -2.500085 | -3.012616 |
| H | 0.267603 | -0.041473 | -6.511952 |
| H | 0.037368 | -2.300971 | -5.473227 |
| O | -0.705207 | 2.783105 | 1.492277 |
| H | -0.269515 | 1.999592 | 1.939363 |
| C | -2.619570 | -2.906685 | 1.163156 |
| C | -2.292765 | 3.006388 | -2.842486 |
| C | -2.816728 | 2.018363 | -2.014706 |
| O | -2.772036 | 2.103032 | -0.722570 |
| Si | -3.826909 | 2.423104 | 0.618804 |
| C | -5.570139 | 2.162116 | -0.038457 |
| C | -3.586573 | 4.210795 | 1.094542 |
| C | -3.437215 | 1.190716 | 1.951945 |
| O | -3.240271 | 0.891310 | -2.561873 |
| C | -3.486602 | -0.249107 | -1.746047 |
| H | -5.704347 | 2.579243 | -1.053028 |
| H | -6.291469 | 2.673207 | 0.625115 |
| H | -5.855779 | 1.095942 | -0.056828 |
| H | -4.221764 | 4.447903 | 1.967872 |
| H | -3.869203 | 4.894469 | 0.275362 |
| H | -2.537312 | 4.395965 | 1.375584 |
| H | -4.247523 | 1.180942 | 2.704344 |
| H | -3.348513 | 0.183627 | 1.513924 |
| H | -2.485640 | 1.415534 | 2.455641 |
| H | -4.505548 | -0.197473 | -1.328247 |
| H | -2.744717 | -0.330336 | -0.935923 |
| H | -3.409890 | -1.112369 | -2.422157 |
| C | 3.951511 | 0.780550 | 0.917823 |
| C | 4.846444 | 1.397288 | 0.032986 |
| C | 5.060784 | 2.770876 | 0.078369 |
| C | 4.388919 | 3.515976 | 1.041040 |
| C | 3.493112 | 2.933091 | 1.931121 |
| C | 3.262290 | 1.564544 | 1.853422 |
| H | 5.375445 | 0.790572 | -0.707154 |
| H | 5.744126 | 3.267879 | -0.611289 |
| N | 4.641290 | 4.959032 | 1.122952 |
| H | 2.985111 | 3.552369 | 2.670505 |
| H | 2.535230 | 1.102109 | 2.525632 |
| C | -2.674251 | -2.646553 | 2.541702 |
| C | -3.833515 | -2.151597 | 3.128524 |
| C | -4.947491 | -1.917896 | 2.329788 |
| C | -4.941762 | -2.197413 | 0.968605 |
| C | -3.776085 | -2.690132 | 0.397284 |
| H | -1.793129 | -2.812038 | 3.162092 |
| H | -3.875149 | -1.922768 | 4.193865 |
| N | -6.144833 | -1.304142 | 2.921318 |
| H | -5.834418 | -2.004226 | 0.372522 |
| H | -3.752937 | -2.878662 | -0.678444 |
| O | 4.283252 | 5.538124 | 2.125740 |
| O | 5.192847 | 5.488862 | 0.180698 |
| O | -7.078212 | -1.070173 | 2.182172 |
| O | -6.122683 | -1.055020 | 4.106494 |
| C | 4.740474 | -2.931140 | 1.157665 |
| C | 3.469400 | -3.519928 | 0.903199 |
| C | 5.849529 | -3.764950 | 1.467775 |
| C | 5.706277 | -5.128309 | 1.544954 |
| H | 6.820926 | -3.297079 | 1.654846 |
| H | 6.564349 | -5.760744 | 1.788778 |
| C | 3.349326 | -4.933743 | 1.013558 |
| C | 4.436804 | -5.714388 | 1.325001 |
| H | 2.374789 | -5.401882 | 0.859445 |
| H | 4.318083 | -6.798174 | 1.411102 |
| C | 0.940646 | -4.105090 | -0.991968 |
| C | -0.329299 | -4.663393 | -1.311201 |
| C | 2.035525 | -4.385612 | -1.856172 |
| C | 1.880083 | -5.199255 | -2.952852 |
| H | 3.006837 | -3.931545 | -1.652617 |
| H | 2.733482 | -5.390879 | -3.609201 |
| C | -0.454492 | -5.522293 | -2.438171 |
| C | 0.625421 | -5.787112 | -3.243714 |
| H | -1.434251 | -5.955160 | -2.662449 |
| H | 0.517701 | -6.440854 | -4.113671 |
| C | -2.528234 | 2.919406 | -4.327044 |
| H | -2.520557 | 1.881390 | -4.690590 |
| H | -3.507382 | 3.364143 | -4.590547 |
| H | -1.759591 | 3.491714 | -4.876288 |
| C | -2.093455 | 4.390437 | -2.275881 |
| H | -3.016866 | 4.993350 | -2.379888 |
| H | -1.819787 | 4.372452 | -1.210754 |
| H | -1.298227 | 4.928811 | -2.820813 |
| Charge: | 0 |
| Multiplicity: | 1 |