| Title: | Mannich_R_second_TS80 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490486 |
| 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_second_TS80 | |||
| C | -3.192398 | -2.889231 | -0.087319 |
| H | -4.392605 | -4.465681 | 0.717836 |
| C | -4.297918 | -3.386507 | 0.562589 |
| C | -4.076458 | -0.605279 | 0.163679 |
| C | -3.113417 | -1.481807 | -0.300253 |
| C | -2.693542 | 1.425779 | 0.421890 |
| C | -3.869698 | 0.856619 | -0.033506 |
| C | -3.406685 | 3.632859 | -0.210250 |
| C | -2.452373 | 2.829363 | 0.367339 |
| H | -3.247430 | 4.714655 | -0.252484 |
| O | -1.713666 | 0.627200 | 0.939942 |
| O | -2.029749 | -0.983088 | -0.961714 |
| P | -0.807014 | -0.296547 | -0.088797 |
| O | -0.077546 | 0.583838 | -1.076127 |
| O | -0.068138 | -1.295807 | 0.727531 |
| H | 1.578277 | 0.968050 | -1.580741 |
| H | 2.064231 | 6.567848 | -3.182147 |
| C | 2.152875 | 5.531913 | -2.843772 |
| C | 2.353911 | 2.861747 | -1.989555 |
| C | 1.067218 | 4.673215 | -2.950762 |
| C | 3.348978 | 5.065103 | -2.298722 |
| C | 3.440433 | 3.740020 | -1.890067 |
| C | 1.127849 | 3.340395 | -2.516195 |
| H | 0.116912 | 5.008247 | -3.374453 |
| H | 4.212534 | 5.725083 | -2.190092 |
| H | 4.388229 | 3.391477 | -1.479757 |
| N | 2.466183 | 1.490109 | -1.654221 |
| C | 3.587302 | 0.835592 | -1.347897 |
| H | 4.514804 | 1.394737 | -1.485564 |
| C | 3.701208 | -0.609754 | -1.608621 |
| C | 4.028826 | -3.333982 | -2.183985 |
| C | 4.959331 | -1.116823 | -1.966115 |
| C | 2.610140 | -1.483816 | -1.530392 |
| C | 2.778947 | -2.831948 | -1.822639 |
| C | 5.122488 | -2.470163 | -2.253627 |
| H | 5.816772 | -0.440149 | -2.031765 |
| H | 1.625920 | -1.125265 | -1.224106 |
| H | 1.919491 | -3.499483 | -1.760624 |
| H | 6.106336 | -2.848605 | -2.545667 |
| H | 4.137584 | -4.397051 | -2.416219 |
| O | 0.017006 | 2.614651 | -2.665283 |
| H | -0.089304 | 1.837105 | -2.051095 |
| C | -1.189882 | 3.390647 | 0.910557 |
| C | 3.779158 | 1.038622 | 0.889337 |
| C | 4.392142 | -0.197094 | 1.096503 |
| O | 3.771860 | -1.316487 | 1.290040 |
| Si | 2.931612 | -2.289613 | 2.463089 |
| C | 2.067235 | -3.596068 | 1.468939 |
| C | 1.767757 | -1.245416 | 3.475565 |
| C | 4.288297 | -3.004511 | 3.546108 |
| O | 5.709560 | -0.260528 | 0.951758 |
| C | 6.383662 | -1.500621 | 1.087428 |
| H | 1.613761 | -4.333355 | 2.156534 |
| H | 2.754579 | -4.134292 | 0.794254 |
| H | 1.256027 | -3.126003 | 0.885690 |
| H | 0.904851 | -0.940789 | 2.858901 |
| H | 2.257581 | -0.352698 | 3.901173 |
| H | 1.392142 | -1.857135 | 4.317152 |
| H | 4.988485 | -3.632175 | 2.967760 |
| H | 3.837053 | -3.644471 | 4.326548 |
| H | 4.865264 | -2.215690 | 4.061695 |
| H | 5.888306 | -2.289484 | 0.500912 |
| H | 6.435595 | -1.794607 | 2.148305 |
| H | 7.399170 | -1.328416 | 0.705492 |
| C | -2.072247 | -3.778601 | -0.485144 |
| C | -1.548041 | -4.677923 | 0.453467 |
| C | -0.470594 | -5.496386 | 0.138617 |
| C | 0.084383 | -5.405859 | -1.132332 |
| C | -0.432426 | -4.547010 | -2.100060 |
| C | -1.506962 | -3.731928 | -1.768246 |
| H | -1.965842 | -4.703547 | 1.462974 |
| H | -0.035883 | -6.177624 | 0.870382 |
| N | 1.279622 | -6.200750 | -1.442698 |
| H | 0.018293 | -4.514064 | -3.092769 |
| H | -1.906652 | -3.039505 | -2.511118 |
| C | -0.414797 | 4.251267 | 0.125939 |
| C | 0.804562 | 4.739987 | 0.585976 |
| C | 1.225274 | 4.375200 | 1.858829 |
| C | 0.451083 | 3.565847 | 2.687615 |
| C | -0.750007 | 3.068363 | 2.204497 |
| H | -0.746416 | 4.498184 | -0.884179 |
| H | 1.439668 | 5.364682 | -0.045291 |
| N | 2.555579 | 4.790988 | 2.317260 |
| H | 0.811875 | 3.311112 | 3.684482 |
| H | -1.350360 | 2.406804 | 2.831817 |
| O | 1.686511 | -6.966539 | -0.596585 |
| O | 1.805070 | -6.028932 | -2.524890 |
| O | 3.187116 | 5.550388 | 1.613306 |
| O | 2.959083 | 4.330463 | 3.365869 |
| C | -5.314483 | -2.534916 | 1.065694 |
| C | -5.191627 | -1.124692 | 0.902112 |
| C | -6.429672 | -3.064674 | 1.771787 |
| C | -7.372428 | -2.234524 | 2.325159 |
| H | -6.516129 | -4.150636 | 1.875967 |
| H | -8.224108 | -2.651392 | 2.869809 |
| C | -6.168837 | -0.291574 | 1.516443 |
| H | -6.069593 | 0.792963 | 1.444757 |
| C | -7.228472 | -0.831475 | 2.205269 |
| H | -7.964648 | -0.169507 | 2.669955 |
| C | -4.829833 | 1.691184 | -0.694617 |
| C | -4.595423 | 3.094531 | -0.767257 |
| C | -5.996225 | 1.169785 | -1.321169 |
| C | -6.893190 | 2.000204 | -1.949094 |
| H | -6.171252 | 0.091920 | -1.310308 |
| H | -7.779378 | 1.575880 | -2.429399 |
| C | -5.548662 | 3.929841 | -1.412075 |
| C | -6.676298 | 3.398631 | -1.987424 |
| H | -5.360293 | 5.007098 | -1.450927 |
| H | -7.400013 | 4.049185 | -2.486210 |
| C | 4.634380 | 2.279215 | 1.038480 |
| H | 4.087739 | 3.167401 | 0.687474 |
| H | 4.880635 | 2.459983 | 2.101465 |
| H | 5.586065 | 2.212655 | 0.485899 |
| C | 2.332029 | 1.186646 | 1.251144 |
| H | 1.862671 | 1.974783 | 0.638434 |
| H | 1.757533 | 0.261801 | 1.095105 |
| H | 2.220603 | 1.495709 | 2.306024 |
| Charge: | 0 |
| Multiplicity: | 1 |