| Title: | Mannich_S_initial_TS390_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490090 |
| 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_TS390_0 | |||
| C | -2.433583 | -3.408035 | 0.107428 |
| H | -2.666032 | -5.154897 | 1.319251 |
| C | -3.132458 | -4.234989 | 0.952783 |
| C | -4.324674 | -1.833941 | 0.061905 |
| C | -3.069304 | -2.220749 | -0.365107 |
| C | -4.097631 | 0.622516 | -0.189238 |
| C | -4.861020 | -0.519304 | -0.388324 |
| C | -5.908074 | 2.040572 | -0.912395 |
| C | -4.629312 | 1.928806 | -0.418545 |
| H | -6.330200 | 3.035034 | -1.087586 |
| O | -2.832859 | 0.518484 | 0.304300 |
| O | -2.393097 | -1.422888 | -1.234204 |
| P | -1.607913 | -0.085904 | -0.645456 |
| O | -1.320481 | 0.797277 | -1.807516 |
| O | -0.554095 | -0.533940 | 0.332771 |
| H | 4.269097 | -1.205897 | 0.806844 |
| H | 0.727400 | 1.258153 | 4.662645 |
| C | 1.527039 | 0.899359 | 4.008746 |
| C | 3.552085 | 0.002796 | 2.318305 |
| C | 1.197874 | 0.309948 | 2.792438 |
| C | 2.861379 | 1.025338 | 4.400369 |
| C | 3.867561 | 0.564095 | 3.557330 |
| C | 2.205909 | -0.148923 | 1.931725 |
| H | 0.158534 | 0.203336 | 2.470658 |
| H | 3.119258 | 1.467918 | 5.365649 |
| H | 4.912442 | 0.632568 | 3.872819 |
| N | 4.553075 | -0.439197 | 1.419541 |
| C | 5.746117 | 0.136280 | 1.254258 |
| H | 6.000696 | 0.879603 | 2.012478 |
| C | 6.891522 | -0.591730 | 0.678385 |
| C | 9.144374 | -1.887967 | -0.376124 |
| C | 8.185277 | -0.171077 | 1.020397 |
| C | 6.741515 | -1.685599 | -0.185522 |
| C | 7.861718 | -2.324381 | -0.709015 |
| C | 9.304183 | -0.812708 | 0.497649 |
| H | 8.317281 | 0.666111 | 1.711252 |
| H | 5.753117 | -2.072848 | -0.442137 |
| H | 7.726726 | -3.177872 | -1.378993 |
| H | 10.305210 | -0.474118 | 0.777960 |
| H | 10.021395 | -2.394317 | -0.788943 |
| O | 1.951815 | -0.708049 | 0.746399 |
| H | 0.957141 | -0.686870 | 0.540739 |
| C | -3.846848 | 3.149960 | -0.083246 |
| C | 5.563768 | 1.933362 | -0.074089 |
| C | 5.066235 | 1.134170 | -1.100903 |
| O | 3.839462 | 0.722536 | -1.147973 |
| Si | 2.360448 | 1.331017 | -1.882787 |
| C | 1.574177 | -0.190647 | -2.590991 |
| C | 2.968556 | 2.522346 | -3.201373 |
| C | 1.346046 | 2.263732 | -0.635922 |
| O | 5.915074 | 0.646306 | -1.991309 |
| C | 5.474627 | -0.312394 | -2.944654 |
| H | 1.304655 | -0.885667 | -1.780956 |
| H | 2.249606 | -0.706260 | -3.295256 |
| H | 0.632221 | 0.083346 | -3.094986 |
| H | 2.097956 | 3.010717 | -3.675945 |
| H | 3.547374 | 2.029396 | -4.001442 |
| H | 3.594055 | 3.321534 | -2.763388 |
| H | 0.352242 | 2.413506 | -1.093992 |
| H | 1.177358 | 1.690344 | 0.287702 |
| H | 1.784601 | 3.243750 | -0.383521 |
| H | 4.892808 | 0.181362 | -3.740144 |
| H | 4.867224 | -1.103270 | -2.479808 |
| H | 6.390564 | -0.742505 | -3.371336 |
| C | -0.993706 | -3.605262 | -0.188392 |
| C | -0.101229 | -3.705318 | 0.888174 |
| C | 1.268148 | -3.640064 | 0.684739 |
| C | 1.738260 | -3.495325 | -0.617884 |
| C | 0.881709 | -3.493134 | -1.717368 |
| C | -0.486720 | -3.546956 | -1.494247 |
| H | -0.492822 | -3.736862 | 1.907673 |
| H | 1.966675 | -3.631149 | 1.520828 |
| N | 3.149024 | -3.215207 | -0.822098 |
| H | 1.287273 | -3.391854 | -2.724199 |
| H | -1.173126 | -3.482727 | -2.340017 |
| C | -4.384777 | 4.095618 | 0.801401 |
| C | -3.684253 | 5.253654 | 1.124498 |
| C | -2.433192 | 5.455223 | 0.551222 |
| C | -1.876760 | 4.538713 | -0.336136 |
| C | -2.588542 | 3.388339 | -0.654640 |
| H | -5.360991 | 3.911231 | 1.258487 |
| H | -4.087287 | 5.992689 | 1.817847 |
| N | -1.675437 | 6.667928 | 0.896722 |
| H | -0.893708 | 4.732999 | -0.766456 |
| H | -2.162798 | 2.656720 | -1.347746 |
| O | 3.555497 | -3.051526 | -1.954204 |
| O | 3.862198 | -3.128355 | 0.164759 |
| O | -0.578016 | 6.807322 | 0.399693 |
| O | -2.191301 | 7.457082 | 1.659067 |
| C | -4.434495 | -3.899703 | 1.407010 |
| C | -5.022515 | -2.665005 | 1.002977 |
| C | -5.131581 | -4.746587 | 2.312258 |
| C | -6.347906 | -4.376902 | 2.830129 |
| H | -4.671358 | -5.696994 | 2.599944 |
| H | -6.873809 | -5.033460 | 3.528883 |
| C | -6.266336 | -2.295935 | 1.588997 |
| C | -6.910265 | -3.128240 | 2.473091 |
| H | -6.710943 | -1.331955 | 1.336778 |
| H | -7.864060 | -2.818473 | 2.909557 |
| C | -6.148531 | -0.396396 | -1.007246 |
| C | -6.679805 | 0.900644 | -1.254948 |
| C | -6.912395 | -1.525496 | -1.416342 |
| C | -8.144825 | -1.371468 | -2.004388 |
| H | -6.502781 | -2.527154 | -1.268687 |
| H | -8.709858 | -2.254146 | -2.317265 |
| C | -7.963177 | 1.029235 | -1.853652 |
| C | -8.685615 | -0.080404 | -2.217130 |
| H | -8.361073 | 2.033394 | -2.029959 |
| H | -9.669447 | 0.029199 | -2.681927 |
| C | 6.950675 | 2.506864 | -0.204052 |
| H | 7.370478 | 2.735348 | 0.791869 |
| H | 7.639019 | 1.829039 | -0.729083 |
| H | 6.919526 | 3.461753 | -0.763030 |
| C | 4.590536 | 2.747680 | 0.743780 |
| H | 4.364981 | 3.708126 | 0.241292 |
| H | 3.639795 | 2.224577 | 0.918208 |
| H | 5.021767 | 2.997898 | 1.728909 |
| Charge: | 0 |
| Multiplicity: | 1 |