| Title: | Mannich_R_initial_TS454_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490427 |
| 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_TS454_0 | |||
| C | 3.756533 | -2.377970 | -0.628926 |
| H | 4.913875 | -3.543610 | -1.997863 |
| C | 4.801191 | -2.575646 | -1.499773 |
| C | 4.525314 | -0.067343 | -0.230509 |
| C | 3.653998 | -1.111697 | 0.013470 |
| C | 3.012982 | 1.825009 | 0.259754 |
| C | 4.260216 | 1.247482 | 0.422912 |
| C | 3.633741 | 3.777113 | 1.517373 |
| C | 2.683333 | 3.109540 | 0.782539 |
| H | 3.410202 | 4.770872 | 1.917828 |
| O | 2.041841 | 1.154784 | -0.421450 |
| O | 2.612351 | -0.914792 | 0.869581 |
| P | 1.286450 | -0.131603 | 0.291571 |
| O | 0.484798 | 0.277412 | 1.490986 |
| O | 0.630312 | -0.883984 | -0.827615 |
| H | -1.001897 | -0.996012 | -0.458321 |
| H | -2.699833 | -5.800141 | 2.422396 |
| C | -2.556610 | -4.857229 | 1.889151 |
| C | -2.147314 | -2.444342 | 0.540943 |
| C | -1.818970 | -3.840311 | 2.479263 |
| C | -3.083908 | -4.690292 | 0.605971 |
| C | -2.863144 | -3.489404 | -0.056785 |
| C | -1.591220 | -2.617611 | 1.826023 |
| H | -1.394461 | -3.955348 | 3.479585 |
| H | -3.628554 | -5.500099 | 0.115770 |
| H | -3.236715 | -3.345327 | -1.075161 |
| N | -1.984327 | -1.225791 | -0.178012 |
| C | -3.018165 | -0.543118 | -0.670569 |
| H | -3.981028 | -1.054695 | -0.584706 |
| C | -2.871997 | 0.324469 | -1.857931 |
| C | -2.722651 | 1.968060 | -4.125125 |
| C | -4.000361 | 0.538882 | -2.662544 |
| C | -1.658855 | 0.927815 | -2.214470 |
| C | -1.591518 | 1.743507 | -3.341349 |
| C | -3.928944 | 1.353668 | -3.788094 |
| H | -4.949684 | 0.061167 | -2.399129 |
| H | -0.750944 | 0.737173 | -1.638655 |
| H | -0.635263 | 2.198890 | -3.613316 |
| H | -4.817201 | 1.507569 | -4.407450 |
| H | -2.662006 | 2.610982 | -5.007583 |
| O | -0.933388 | -1.685960 | 2.518067 |
| H | -0.494742 | -0.939019 | 2.016742 |
| C | 1.338461 | 3.686088 | 0.521887 |
| C | -3.608075 | 0.863348 | 0.899471 |
| C | -4.683101 | 1.453655 | 0.238049 |
| O | -5.881071 | 0.955441 | 0.101178 |
| Si | -7.063839 | -0.225092 | 0.511826 |
| C | -6.508264 | -1.912996 | -0.074019 |
| C | -8.534399 | 0.359729 | -0.480794 |
| C | -7.407564 | -0.143917 | 2.344952 |
| O | -4.475791 | 2.585966 | -0.397245 |
| C | -5.522463 | 3.240288 | -1.097596 |
| H | -6.251181 | -1.899445 | -1.148278 |
| H | -7.346184 | -2.624062 | 0.050494 |
| H | -5.647252 | -2.323559 | 0.481066 |
| H | -9.400458 | -0.309813 | -0.331884 |
| H | -8.304015 | 0.378552 | -1.560577 |
| H | -8.837970 | 1.377724 | -0.179642 |
| H | -6.591375 | -0.565413 | 2.953267 |
| H | -8.327310 | -0.714135 | 2.570325 |
| H | -7.574034 | 0.899456 | 2.665951 |
| H | -5.078815 | 4.182455 | -1.445110 |
| H | -6.367780 | 3.443303 | -0.420670 |
| H | -5.862670 | 2.633761 | -1.951456 |
| C | 2.711939 | -3.412247 | -0.403245 |
| C | 2.035094 | -3.957628 | -1.501751 |
| C | 1.046807 | -4.919649 | -1.326938 |
| C | 0.747401 | -5.341375 | -0.036242 |
| C | 1.391481 | -4.810692 | 1.077556 |
| C | 2.366350 | -3.838435 | 0.887327 |
| H | 2.267296 | -3.597285 | -2.506915 |
| H | 0.505147 | -5.343164 | -2.173200 |
| N | -0.260770 | -6.391918 | 0.152892 |
| H | 1.123755 | -5.161878 | 2.074319 |
| H | 2.866609 | -3.402296 | 1.754191 |
| C | 0.549921 | 4.165248 | 1.575998 |
| C | -0.724289 | 4.672991 | 1.342486 |
| C | -1.201978 | 4.703367 | 0.037198 |
| C | -0.431846 | 4.266438 | -1.036602 |
| C | 0.833492 | 3.754625 | -0.786343 |
| H | 0.924766 | 4.097860 | 2.600394 |
| H | -1.360684 | 5.011886 | 2.160632 |
| N | -2.581912 | 5.131367 | -0.214426 |
| H | -0.843366 | 4.308405 | -2.045099 |
| H | 1.438702 | 3.385913 | -1.616941 |
| O | -0.937116 | -6.705690 | -0.803775 |
| O | -0.352581 | -6.892787 | 1.253493 |
| O | -3.299108 | 5.333071 | 0.741316 |
| O | -2.935254 | 5.241831 | -1.372161 |
| C | 5.730337 | -1.542283 | -1.793777 |
| C | 5.580562 | -0.262433 | -1.182605 |
| C | 6.784365 | -1.752050 | -2.725047 |
| C | 7.640061 | -0.733610 | -3.065385 |
| H | 6.894646 | -2.743118 | -3.175947 |
| H | 8.444709 | -0.906075 | -3.785601 |
| C | 6.464400 | 0.779359 | -1.581316 |
| H | 6.338174 | 1.777937 | -1.158586 |
| C | 7.466266 | 0.549338 | -2.493821 |
| H | 8.131612 | 1.367292 | -2.784538 |
| C | 5.224878 | 1.922397 | 1.241210 |
| C | 4.906760 | 3.204332 | 1.777792 |
| C | 6.481513 | 1.345120 | 1.576383 |
| C | 7.382430 | 2.019045 | 2.365623 |
| H | 6.724361 | 0.346949 | 1.205732 |
| H | 8.339910 | 1.552503 | 2.613955 |
| C | 5.865044 | 3.882073 | 2.580606 |
| C | 7.078924 | 3.307708 | 2.866587 |
| H | 5.611987 | 4.870386 | 2.976693 |
| H | 7.806113 | 3.835849 | 3.489565 |
| C | -2.372286 | 1.708518 | 1.053368 |
| H | -2.141543 | 2.256895 | 0.128693 |
| H | -2.500530 | 2.454466 | 1.859926 |
| H | -1.497953 | 1.087892 | 1.305902 |
| C | -3.878528 | -0.098341 | 2.034097 |
| H | -4.346144 | 0.422691 | 2.890629 |
| H | -4.517881 | -0.951988 | 1.759291 |
| H | -2.924171 | -0.510088 | 2.394801 |
| Charge: | 0 |
| Multiplicity: | 1 |