| Title: | Mannich_S_initial_TS325_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490058 |
| 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_TS325_0 | |||
| C | -2.566993 | -2.887358 | -1.002445 |
| H | -3.886318 | -4.504578 | -1.461760 |
| C | -2.871357 | -4.216302 | -1.171310 |
| C | -0.267562 | -3.483944 | -0.373344 |
| C | -1.243224 | -2.535700 | -0.610512 |
| C | 1.792918 | -2.096329 | -0.495203 |
| C | 1.048775 | -3.054780 | 0.173466 |
| C | 3.584049 | -2.279769 | 1.092520 |
| C | 3.112116 | -1.734222 | -0.080664 |
| H | 4.577844 | -1.995062 | 1.449800 |
| O | 1.248415 | -1.489682 | -1.590308 |
| O | -0.972859 | -1.221862 | -0.374608 |
| P | 0.073994 | -0.354627 | -1.331834 |
| O | 0.626825 | 0.682530 | -0.372095 |
| O | -0.537384 | 0.027112 | -2.624247 |
| H | 0.501705 | 2.339735 | -0.089615 |
| H | 5.741207 | 4.410274 | 1.405659 |
| C | 4.695386 | 4.187848 | 1.176938 |
| C | 2.026528 | 3.593488 | 0.586697 |
| C | 4.193110 | 2.913728 | 1.418706 |
| C | 3.872753 | 5.170980 | 0.624855 |
| C | 2.550556 | 4.863149 | 0.320153 |
| C | 2.861132 | 2.596127 | 1.134418 |
| H | 4.819376 | 2.123885 | 1.840216 |
| H | 4.265097 | 6.167352 | 0.406781 |
| H | 1.909643 | 5.611965 | -0.154360 |
| N | 0.679870 | 3.290428 | 0.279623 |
| C | -0.371667 | 4.094186 | 0.491255 |
| H | -0.121337 | 5.095916 | 0.856640 |
| C | -1.523100 | 4.021136 | -0.441693 |
| C | -3.717742 | 3.888279 | -2.192929 |
| C | -2.548864 | 4.975493 | -0.377310 |
| C | -1.590661 | 3.028399 | -1.428437 |
| C | -2.674979 | 2.968531 | -2.297692 |
| C | -3.642903 | 4.901766 | -1.234835 |
| H | -2.490029 | 5.789349 | 0.348839 |
| H | -0.796245 | 2.294165 | -1.563977 |
| H | -2.673348 | 2.193746 | -3.066440 |
| H | -4.439211 | 5.647603 | -1.162963 |
| H | -4.578885 | 3.828210 | -2.864149 |
| O | 2.425330 | 1.365643 | 1.457241 |
| H | 1.707815 | 1.030623 | 0.862038 |
| C | 4.014488 | -0.853478 | -0.876686 |
| C | -1.122223 | 3.706621 | 2.474756 |
| C | -1.854092 | 2.575591 | 2.085746 |
| O | -1.323984 | 1.397976 | 1.961480 |
| Si | -1.188964 | 0.025275 | 3.036797 |
| C | 0.529300 | -0.639135 | 2.873923 |
| C | -2.484442 | -1.214818 | 2.512743 |
| C | -1.571907 | 0.705094 | 4.741367 |
| O | -3.101347 | 2.735453 | 1.702861 |
| C | -3.787350 | 1.698023 | 1.004924 |
| H | 0.634491 | -1.548714 | 3.493892 |
| H | 1.300181 | 0.088472 | 3.173335 |
| H | 0.720649 | -0.923324 | 1.826997 |
| H | -2.555727 | -1.235442 | 1.414147 |
| H | -3.481299 | -0.994924 | 2.933153 |
| H | -2.186217 | -2.224699 | 2.848778 |
| H | -1.665951 | -0.131272 | 5.457967 |
| H | -0.775126 | 1.372628 | 5.109889 |
| H | -2.527243 | 1.260940 | 4.756472 |
| H | -4.640532 | 2.186657 | 0.516186 |
| H | -4.154868 | 0.942329 | 1.716833 |
| H | -3.135317 | 1.223208 | 0.255607 |
| C | -3.591176 | -1.826426 | -1.205102 |
| C | -3.476479 | -0.928816 | -2.274696 |
| C | -4.436496 | 0.057427 | -2.467701 |
| C | -5.478509 | 0.173037 | -1.554722 |
| C | -5.622522 | -0.705432 | -0.485520 |
| C | -4.681607 | -1.718946 | -0.330538 |
| H | -2.612656 | -0.981650 | -2.941152 |
| H | -4.380633 | 0.747362 | -3.309087 |
| N | -6.429554 | 1.282306 | -1.702525 |
| H | -6.455831 | -0.585112 | 0.208193 |
| H | -4.775535 | -2.423662 | 0.500175 |
| C | 5.331669 | -1.285572 | -1.104276 |
| C | 6.253422 | -0.479679 | -1.762659 |
| C | 5.846565 | 0.776254 | -2.199091 |
| C | 4.546463 | 1.229712 | -2.007447 |
| C | 3.634317 | 0.408257 | -1.355357 |
| H | 5.638138 | -2.279226 | -0.766614 |
| H | 7.276959 | -0.810331 | -1.942096 |
| N | 6.819698 | 1.647441 | -2.877852 |
| H | 4.260641 | 2.222463 | -2.356661 |
| H | 2.622079 | 0.771816 | -1.189283 |
| O | -7.132099 | 1.548019 | -0.749013 |
| O | -6.445681 | 1.876861 | -2.758507 |
| O | 6.436094 | 2.733775 | -3.252568 |
| O | 7.948051 | 1.226092 | -3.017955 |
| C | -1.883874 | -5.226372 | -1.027250 |
| C | -0.560346 | -4.860886 | -0.647538 |
| C | -2.187873 | -6.593014 | -1.275387 |
| C | -1.218764 | -7.560049 | -1.171674 |
| H | -3.209860 | -6.859612 | -1.561712 |
| H | -1.461560 | -8.607740 | -1.369457 |
| C | 0.425126 | -5.884257 | -0.568337 |
| C | 0.104117 | -7.195881 | -0.823368 |
| H | 1.452098 | -5.616701 | -0.310635 |
| H | 0.879684 | -7.964584 | -0.763785 |
| C | 1.524870 | -3.563208 | 1.426497 |
| C | 2.806309 | -3.156592 | 1.889184 |
| C | 0.734139 | -4.389915 | 2.273015 |
| C | 1.202446 | -4.799207 | 3.499140 |
| H | -0.265458 | -4.687371 | 1.949941 |
| H | 0.573553 | -5.427232 | 4.136680 |
| C | 3.271170 | -3.608248 | 3.154379 |
| C | 2.489315 | -4.413201 | 3.945694 |
| H | 4.261581 | -3.289548 | 3.493263 |
| H | 2.852305 | -4.749474 | 4.920836 |
| C | -1.882239 | 4.947075 | 2.884192 |
| H | -2.861263 | 5.024880 | 2.392263 |
| H | -2.057320 | 4.935922 | 3.976534 |
| H | -1.298720 | 5.859885 | 2.666101 |
| C | 0.181669 | 3.489039 | 3.202824 |
| H | 0.007092 | 3.368463 | 4.288313 |
| H | 0.722742 | 2.603922 | 2.836882 |
| H | 0.843290 | 4.363561 | 3.079733 |
| Charge: | 0 |
| Multiplicity: | 1 |