| Title: | Mannich_S_initial_TS60_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489950 |
| 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_TS60_0 | |||
| C | 3.866371 | 1.781530 | 0.745649 |
| H | 5.630823 | 2.793362 | 1.401379 |
| C | 5.191407 | 1.835328 | 1.106809 |
| C | 4.090412 | -0.627667 | 0.279285 |
| C | 3.323619 | 0.522223 | 0.353857 |
| C | 2.304903 | -2.352833 | 0.179488 |
| C | 3.499299 | -1.862215 | -0.313892 |
| C | 2.293515 | -4.183834 | -1.368709 |
| C | 1.663923 | -3.514007 | -0.344871 |
| H | 1.846148 | -5.097312 | -1.771863 |
| O | 1.698030 | -1.697452 | 1.212255 |
| O | 2.011736 | 0.480194 | -0.020276 |
| P | 0.904342 | -0.292984 | 0.936450 |
| O | -0.257121 | -0.515828 | -0.032324 |
| O | 0.650860 | 0.382978 | 2.229077 |
| H | -1.355858 | 0.685999 | 0.370173 |
| H | -5.185200 | -1.089314 | 4.399065 |
| C | -4.534504 | -0.595236 | 3.672539 |
| C | -2.881836 | 0.637388 | 1.799675 |
| C | -3.852750 | -1.361263 | 2.739658 |
| C | -4.368095 | 0.793164 | 3.707316 |
| C | -3.536648 | 1.396097 | 2.777412 |
| C | -3.000558 | -0.771017 | 1.792250 |
| H | -3.949707 | -2.450117 | 2.724778 |
| H | -4.869759 | 1.398202 | 4.465957 |
| H | -3.376086 | 2.476163 | 2.821678 |
| N | -2.111546 | 1.277167 | 0.795013 |
| C | -2.291505 | 2.481706 | 0.362358 |
| H | -3.132481 | 3.039420 | 0.783736 |
| C | -1.474128 | 3.157438 | -0.625553 |
| C | 0.012962 | 4.589638 | -2.503053 |
| C | -1.846133 | 4.465462 | -0.977652 |
| C | -0.346404 | 2.570691 | -1.227750 |
| C | 0.391439 | 3.289589 | -2.157698 |
| C | -1.109293 | 5.176830 | -1.917517 |
| H | -2.720090 | 4.926222 | -0.509496 |
| H | -0.039736 | 1.551279 | -0.985892 |
| H | 1.275420 | 2.831250 | -2.607456 |
| H | -1.394244 | 6.199349 | -2.175306 |
| H | 0.604435 | 5.156694 | -3.227341 |
| O | -2.412810 | -1.587078 | 0.918103 |
| H | -1.576716 | -1.233671 | 0.496907 |
| C | 0.333547 | -3.952974 | 0.153396 |
| C | -5.333102 | 1.869597 | -0.712349 |
| C | -4.354433 | 1.323130 | -1.461625 |
| O | -3.869890 | 0.087546 | -1.289026 |
| Si | -4.395333 | -1.401011 | -1.956704 |
| C | -2.842968 | -2.159520 | -2.675168 |
| C | -5.682610 | -0.991077 | -3.259007 |
| C | -5.131195 | -2.476014 | -0.621552 |
| O | -3.724185 | 2.068851 | -2.408410 |
| C | -2.767507 | 1.473815 | -3.246841 |
| H | -2.497916 | -1.613204 | -3.569898 |
| H | -3.006633 | -3.213747 | -2.961857 |
| H | -2.035428 | -2.127759 | -1.922767 |
| H | -5.280329 | -0.354705 | -4.066391 |
| H | -6.535519 | -0.456365 | -2.803781 |
| H | -6.072182 | -1.916954 | -3.719803 |
| H | -4.395884 | -2.624591 | 0.184901 |
| H | -6.044808 | -2.033873 | -0.188750 |
| H | -5.395060 | -3.469145 | -1.028254 |
| H | -3.241466 | 0.833739 | -4.015040 |
| H | -2.036075 | 0.872049 | -2.682877 |
| H | -2.245424 | 2.302968 | -3.747219 |
| C | 3.023836 | 3.009458 | 0.712265 |
| C | 1.870266 | 3.115342 | 1.502342 |
| C | 1.076666 | 4.254396 | 1.440123 |
| C | 1.439877 | 5.286386 | 0.581642 |
| C | 2.592874 | 5.222527 | -0.193854 |
| C | 3.383119 | 4.079887 | -0.118940 |
| H | 1.571211 | 2.285517 | 2.148624 |
| H | 0.171783 | 4.343667 | 2.041995 |
| N | 0.560584 | 6.455702 | 0.460439 |
| H | 2.847294 | 6.051892 | -0.854660 |
| H | 4.282808 | 4.003965 | -0.736053 |
| C | -0.650210 | -4.332856 | -0.771948 |
| C | -1.910956 | -4.741029 | -0.354873 |
| C | -2.191397 | -4.750088 | 1.005153 |
| C | -1.240877 | -4.384709 | 1.952022 |
| C | 0.021430 | -3.995759 | 1.521726 |
| H | -0.435214 | -4.274670 | -1.841917 |
| H | -2.684314 | -5.024387 | -1.069345 |
| N | -3.539951 | -5.121916 | 1.445901 |
| H | -1.497810 | -4.398258 | 3.011715 |
| H | 0.770710 | -3.705840 | 2.259290 |
| O | 0.852365 | 7.298447 | -0.361755 |
| O | -0.419938 | 6.502856 | 1.173119 |
| O | -3.832961 | -4.913225 | 2.606296 |
| O | -4.286836 | -5.614105 | 0.628102 |
| C | 5.994995 | 0.666060 | 1.161929 |
| C | 5.440008 | -0.584336 | 0.764703 |
| C | 7.338343 | 0.718931 | 1.625140 |
| C | 8.097666 | -0.421325 | 1.716465 |
| H | 7.753583 | 1.687520 | 1.919913 |
| H | 9.127826 | -0.370508 | 2.079647 |
| C | 6.245788 | -1.750028 | 0.892689 |
| C | 7.537150 | -1.670115 | 1.355843 |
| H | 5.823414 | -2.721953 | 0.628905 |
| H | 8.134703 | -2.580828 | 1.453352 |
| C | 4.099474 | -2.519517 | -1.441022 |
| C | 3.502432 | -3.712478 | -1.941528 |
| C | 5.249671 | -2.014960 | -2.110534 |
| C | 5.799609 | -2.684220 | -3.177644 |
| H | 5.695750 | -1.076807 | -1.776292 |
| H | 6.681693 | -2.273291 | -3.676789 |
| C | 4.104082 | -4.391943 | -3.036662 |
| C | 5.232458 | -3.895508 | -3.640372 |
| H | 3.641253 | -5.315265 | -3.398352 |
| H | 5.684754 | -4.422861 | -4.484795 |
| C | -5.794296 | 3.283334 | -0.939547 |
| H | -5.657855 | 3.898463 | -0.027340 |
| H | -5.253971 | 3.767244 | -1.766725 |
| H | -6.875929 | 3.313806 | -1.172809 |
| C | -6.048014 | 1.079753 | 0.350365 |
| H | -7.063217 | 0.783799 | 0.018405 |
| H | -5.502113 | 0.167448 | 0.636007 |
| H | -6.178992 | 1.683453 | 1.266976 |
| Charge: | 0 |
| Multiplicity: | 1 |