| Title: | Mannich_R_initial_TS242_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490359 |
| 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_TS242_0 | |||
| C | -1.633417 | 3.173745 | 1.166438 |
| H | -2.568204 | 5.055906 | 1.558911 |
| C | -1.636839 | 4.540172 | 1.305637 |
| C | 0.745076 | 3.232201 | 0.544706 |
| C | -0.411413 | 2.532860 | 0.822174 |
| C | 2.440128 | 1.400095 | 0.569554 |
| C | 1.899913 | 2.509687 | -0.057404 |
| C | 4.118260 | 1.159532 | -1.135769 |
| C | 3.601250 | 0.736827 | 0.066850 |
| H | 4.996298 | 0.653565 | -1.548603 |
| O | 1.874682 | 0.939634 | 1.724797 |
| O | -0.428784 | 1.184071 | 0.675282 |
| P | 0.419171 | 0.165377 | 1.672319 |
| O | 0.529534 | -1.052344 | 0.751504 |
| O | -0.140002 | 0.067738 | 3.034724 |
| H | -1.052767 | -1.001209 | -0.197156 |
| H | -0.745114 | 2.677788 | -4.716172 |
| C | -0.963963 | 1.941209 | -3.938117 |
| C | -1.493446 | 0.049430 | -1.940517 |
| C | 0.082605 | 1.282230 | -3.302920 |
| C | -2.282153 | 1.677153 | -3.563738 |
| C | -2.535989 | 0.746022 | -2.561101 |
| C | -0.159043 | 0.342768 | -2.296142 |
| H | 1.123967 | 1.480706 | -3.568439 |
| H | -3.113286 | 2.207775 | -4.035440 |
| H | -3.564440 | 0.569354 | -2.234918 |
| N | -1.758250 | -0.910308 | -0.937572 |
| C | -2.826245 | -1.727278 | -0.901429 |
| H | -3.589034 | -1.503257 | -1.651429 |
| C | -3.346367 | -2.170463 | 0.409258 |
| C | -4.412656 | -3.022592 | 2.854968 |
| C | -4.711929 | -2.465419 | 0.526025 |
| C | -2.521896 | -2.293734 | 1.535591 |
| C | -3.055331 | -2.717156 | 2.749473 |
| C | -5.242373 | -2.891627 | 1.741119 |
| H | -5.375702 | -2.330824 | -0.333021 |
| H | -1.455821 | -2.057519 | 1.486831 |
| H | -2.399606 | -2.789051 | 3.621050 |
| H | -6.313676 | -3.089411 | 1.825182 |
| H | -4.831993 | -3.342901 | 3.812582 |
| O | 0.904006 | -0.293416 | -1.774082 |
| H | 0.765794 | -0.622674 | -0.845960 |
| C | 4.296973 | -0.347780 | 0.813282 |
| C | -2.511230 | -3.661587 | -1.803009 |
| C | -1.324326 | -3.249149 | -2.429857 |
| O | -0.189467 | -3.193586 | -1.826730 |
| Si | 1.202008 | -4.083398 | -1.272534 |
| C | 2.664003 | -3.076416 | -1.833052 |
| C | 1.081483 | -5.726361 | -2.161589 |
| C | 1.100056 | -4.237792 | 0.577120 |
| O | -1.400196 | -2.727134 | -3.632298 |
| C | -0.242988 | -2.196351 | -4.274132 |
| H | 2.742403 | -3.055440 | -2.933995 |
| H | 3.596698 | -3.510867 | -1.429642 |
| H | 2.591745 | -2.034268 | -1.480922 |
| H | 0.172072 | -6.279820 | -1.868796 |
| H | 1.951935 | -6.359061 | -1.909863 |
| H | 1.070742 | -5.595213 | -3.258350 |
| H | 0.362277 | -4.988741 | 0.905605 |
| H | 0.843283 | -3.256263 | 1.014684 |
| H | 2.087049 | -4.544553 | 0.968869 |
| H | 0.246903 | -3.000626 | -4.848474 |
| H | 0.452840 | -1.766130 | -3.541097 |
| H | -0.607839 | -1.415178 | -4.954013 |
| C | -2.873920 | 2.361834 | 1.292071 |
| C | -3.012094 | 1.401359 | 2.303917 |
| C | -4.190404 | 0.672760 | 2.423268 |
| C | -5.204035 | 0.877008 | 1.492923 |
| C | -5.081547 | 1.795787 | 0.455950 |
| C | -3.915579 | 2.550272 | 0.373769 |
| H | -2.183036 | 1.207712 | 2.990699 |
| H | -4.320935 | -0.066166 | 3.214905 |
| N | -6.436616 | 0.091342 | 1.598604 |
| H | -5.893249 | 1.915745 | -0.263213 |
| H | -3.797461 | 3.283873 | -0.428298 |
| C | 5.681376 | -0.242697 | 1.020375 |
| C | 6.394437 | -1.252258 | 1.657995 |
| C | 5.705697 | -2.378634 | 2.093445 |
| C | 4.332465 | -2.509836 | 1.914494 |
| C | 3.632327 | -1.493163 | 1.275726 |
| H | 6.207720 | 0.655567 | 0.686613 |
| H | 7.469327 | -1.175697 | 1.825415 |
| N | 6.448949 | -3.461787 | 2.757179 |
| H | 3.826426 | -3.405200 | 2.277658 |
| H | 2.556634 | -1.595482 | 1.120684 |
| O | -6.721265 | -0.369756 | 2.682192 |
| O | -7.094751 | -0.060308 | 0.588743 |
| O | 7.637318 | -3.302456 | 2.932590 |
| O | 5.828096 | -4.450951 | 3.082567 |
| C | -0.443651 | 5.299641 | 1.166664 |
| C | 0.765315 | 4.644243 | 0.793017 |
| C | -0.432905 | 6.702649 | 1.396081 |
| C | 0.727554 | 7.427807 | 1.279494 |
| H | -1.368716 | 7.194982 | 1.677976 |
| H | 0.724987 | 8.505679 | 1.463925 |
| C | 1.952985 | 5.420657 | 0.695524 |
| H | 2.892210 | 4.925635 | 0.438440 |
| C | 1.934434 | 6.774104 | 0.933585 |
| H | 2.861413 | 7.349987 | 0.861868 |
| C | 2.408869 | 2.901857 | -1.341324 |
| C | 3.523993 | 2.205568 | -1.884037 |
| C | 1.806252 | 3.920746 | -2.131930 |
| C | 2.298752 | 4.238731 | -3.374785 |
| H | 0.922633 | 4.438696 | -1.756872 |
| H | 1.811212 | 5.019779 | -3.965117 |
| C | 4.014330 | 2.557129 | -3.171526 |
| C | 3.419312 | 3.554915 | -3.903945 |
| H | 4.874692 | 2.011808 | -3.571637 |
| H | 3.802274 | 3.816960 | -4.894233 |
| C | -3.740809 | -3.830796 | -2.665255 |
| H | -3.736075 | -4.811102 | -3.178166 |
| H | -4.647330 | -3.801448 | -2.036632 |
| H | -3.822366 | -3.049022 | -3.436224 |
| C | -2.370060 | -4.667290 | -0.682697 |
| H | -2.118201 | -5.667681 | -1.084500 |
| H | -1.600971 | -4.379831 | 0.047819 |
| H | -3.319126 | -4.764710 | -0.132011 |
| Charge: | 0 |
| Multiplicity: | 1 |