| Title: | Mannich_S_initial_TS122_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489982 |
| 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_TS122_0 | |||
| C | -3.193064 | 2.936634 | -0.012595 |
| H | -4.188960 | 4.780013 | -0.447413 |
| C | -4.302668 | 3.707032 | -0.263992 |
| C | -4.634787 | 0.946288 | 0.247204 |
| C | -3.389917 | 1.548047 | 0.243771 |
| C | -3.901470 | -1.402545 | -0.114231 |
| C | -4.710523 | -0.508736 | 0.572147 |
| C | -4.709008 | -3.267172 | 1.177161 |
| C | -3.844738 | -2.792776 | 0.217025 |
| H | -4.715654 | -4.333660 | 1.422497 |
| O | -3.131886 | -0.973157 | -1.143811 |
| O | -2.284102 | 0.773612 | 0.418551 |
| P | -1.796456 | -0.010583 | -0.964276 |
| O | -0.603699 | -0.832775 | -0.534371 |
| O | -1.750910 | 0.903940 | -2.130749 |
| H | 3.321608 | 0.900921 | 0.911512 |
| H | 1.216302 | 2.872171 | -3.963262 |
| C | 1.808335 | 2.579747 | -3.091649 |
| C | 3.282518 | 1.836174 | -0.872711 |
| C | 1.260555 | 1.676145 | -2.183837 |
| C | 3.073315 | 3.134555 | -2.887915 |
| C | 3.810137 | 2.764294 | -1.767294 |
| C | 1.993634 | 1.299480 | -1.054491 |
| H | 0.244392 | 1.296895 | -2.333631 |
| H | 3.477157 | 3.873959 | -3.583279 |
| H | 4.782803 | 3.224271 | -1.575512 |
| N | 3.954826 | 1.388427 | 0.280847 |
| C | 5.270855 | 1.291359 | 0.475504 |
| H | 5.887269 | 1.883404 | -0.205654 |
| C | 5.790106 | 1.155655 | 1.854246 |
| C | 6.842367 | 0.916714 | 4.445565 |
| C | 7.105222 | 1.549510 | 2.130672 |
| C | 5.001952 | 0.659926 | 2.902076 |
| C | 5.524622 | 0.537709 | 4.185692 |
| C | 7.629242 | 1.429768 | 3.415520 |
| H | 7.723623 | 1.964765 | 1.330525 |
| H | 3.961102 | 0.368954 | 2.731767 |
| H | 4.894410 | 0.152297 | 4.991899 |
| H | 8.656476 | 1.746889 | 3.613957 |
| H | 7.250842 | 0.824729 | 5.455649 |
| O | 1.573919 | 0.459179 | -0.097137 |
| H | 0.684097 | 0.003440 | -0.284789 |
| C | -2.773252 | -3.652742 | -0.350842 |
| C | 6.048868 | -0.460110 | -0.570849 |
| C | 5.235393 | -1.315972 | 0.177111 |
| O | 3.965375 | -1.429699 | -0.026945 |
| Si | 2.878022 | -2.596657 | -0.787187 |
| C | 1.644134 | -3.023568 | 0.547385 |
| C | 4.027599 | -4.005620 | -1.243573 |
| C | 2.094293 | -1.878959 | -2.312763 |
| O | 5.758351 | -1.899574 | 1.244247 |
| C | 4.935932 | -2.614943 | 2.151343 |
| H | 1.924158 | -2.568386 | 1.512451 |
| H | 1.583025 | -4.116242 | 0.689704 |
| H | 0.645976 | -2.631302 | 0.279511 |
| H | 4.556385 | -4.442217 | -0.378660 |
| H | 4.782762 | -3.673228 | -1.979177 |
| H | 3.439965 | -4.815114 | -1.714258 |
| H | 1.171053 | -1.333563 | -2.057956 |
| H | 2.761289 | -1.215116 | -2.887210 |
| H | 1.814891 | -2.728103 | -2.964475 |
| H | 4.612708 | -3.572738 | 1.712516 |
| H | 4.052022 | -2.027696 | 2.439524 |
| H | 5.563076 | -2.803507 | 3.032657 |
| C | -1.814069 | 3.492304 | -0.048989 |
| C | -1.410714 | 4.308056 | -1.115109 |
| C | -0.122995 | 4.830679 | -1.171888 |
| C | 0.771902 | 4.517715 | -0.154688 |
| C | 0.408099 | 3.702672 | 0.912505 |
| C | -0.884649 | 3.198225 | 0.961451 |
| H | -2.108871 | 4.505851 | -1.932089 |
| H | 0.202870 | 5.455571 | -2.003698 |
| N | 2.138012 | 5.051651 | -0.210489 |
| H | 1.138374 | 3.469875 | 1.687708 |
| H | -1.175555 | 2.554604 | 1.792826 |
| C | -2.073013 | -4.509016 | 0.515300 |
| C | -0.962976 | -5.221432 | 0.084730 |
| C | -0.535314 | -5.056031 | -1.228737 |
| C | -1.239689 | -4.265915 | -2.132547 |
| C | -2.365356 | -3.581616 | -1.693070 |
| H | -2.366442 | -4.570841 | 1.566062 |
| H | -0.396050 | -5.856103 | 0.766240 |
| N | 0.733823 | -5.658218 | -1.638123 |
| H | -0.889623 | -4.170711 | -3.160854 |
| H | -2.907592 | -2.946318 | -2.392144 |
| O | 2.922121 | 4.692417 | 0.645135 |
| O | 2.408859 | 5.824288 | -1.104048 |
| O | 1.155339 | -5.400273 | -2.748937 |
| O | 1.322744 | -6.351895 | -0.833410 |
| C | -5.604134 | 3.139341 | -0.323063 |
| C | -5.778154 | 1.742827 | -0.093864 |
| C | -6.735205 | 3.938849 | -0.644564 |
| C | -7.983756 | 3.380571 | -0.768915 |
| H | -6.589189 | 5.011524 | -0.805382 |
| H | -8.844720 | 4.005102 | -1.023213 |
| C | -7.079024 | 1.191385 | -0.259181 |
| C | -8.150899 | 1.987252 | -0.586441 |
| H | -7.221173 | 0.116079 | -0.132603 |
| H | -9.140099 | 1.538205 | -0.713322 |
| C | -5.528177 | -1.001444 | 1.644310 |
| C | -5.567671 | -2.402821 | 1.901382 |
| C | -6.289458 | -0.147680 | 2.492563 |
| C | -7.085821 | -0.660807 | 3.488128 |
| H | -6.232888 | 0.933065 | 2.352986 |
| H | -7.658463 | 0.018820 | 4.125663 |
| C | -6.414949 | -2.906388 | 2.927223 |
| C | -7.166544 | -2.057994 | 3.701182 |
| H | -6.444853 | -3.987090 | 3.097985 |
| H | -7.811289 | -2.454309 | 4.490581 |
| C | 7.536921 | -0.486341 | -0.327931 |
| H | 7.996702 | 0.461329 | -0.661092 |
| H | 7.788147 | -0.647579 | 0.730329 |
| H | 8.008894 | -1.295864 | -0.916411 |
| C | 5.633716 | -0.152685 | -1.991322 |
| H | 5.992961 | -0.947684 | -2.672955 |
| H | 4.544679 | -0.066705 | -2.105983 |
| H | 6.081685 | 0.794485 | -2.336976 |
| Charge: | 0 |
| Multiplicity: | 1 |