| Title: | Mannich_S_second_TS167 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490223 |
| 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_second_TS167 | |||
| C | -3.602756 | 2.771553 | -0.073927 |
| H | -4.710738 | 4.381163 | -0.946154 |
| C | -4.707679 | 3.318857 | -0.682270 |
| C | -4.722832 | 0.576563 | -0.012043 |
| C | -3.638298 | 1.387764 | 0.279002 |
| C | -3.528834 | -1.581904 | -0.019589 |
| C | -4.640806 | -0.859108 | 0.378807 |
| C | -4.260912 | -3.545430 | 1.166015 |
| C | -3.305479 | -2.927129 | 0.396620 |
| H | -4.111390 | -4.581248 | 1.486575 |
| O | -2.576503 | -0.980902 | -0.783093 |
| O | -2.555825 | 0.854265 | 0.900284 |
| P | -1.459292 | -0.037080 | 0.015108 |
| O | -0.649920 | -0.826658 | 0.970590 |
| O | -0.882599 | 0.841322 | -1.071997 |
| H | 3.226576 | 2.681842 | 0.353464 |
| H | 2.225075 | 1.288088 | -5.156257 |
| C | 2.565838 | 1.437983 | -4.127824 |
| C | 3.421559 | 1.814978 | -1.514559 |
| C | 1.632222 | 1.723653 | -3.133859 |
| C | 3.925924 | 1.340865 | -3.825950 |
| C | 4.353416 | 1.540003 | -2.512247 |
| C | 2.047236 | 1.915021 | -1.809812 |
| H | 0.562506 | 1.773269 | -3.352018 |
| H | 4.656621 | 1.133814 | -4.611748 |
| H | 5.419603 | 1.509438 | -2.268580 |
| N | 3.788439 | 1.993629 | -0.157132 |
| C | 4.682808 | 1.275497 | 0.491816 |
| H | 5.277498 | 0.591400 | -0.112737 |
| C | 5.228469 | 1.668189 | 1.789229 |
| C | 6.372670 | 2.359368 | 4.249340 |
| C | 6.467968 | 1.135227 | 2.174707 |
| C | 4.568914 | 2.560348 | 2.649671 |
| C | 5.139888 | 2.896082 | 3.872860 |
| C | 7.039123 | 1.480650 | 3.395303 |
| H | 6.989143 | 0.444064 | 1.506561 |
| H | 3.605455 | 2.996200 | 2.377082 |
| H | 4.617208 | 3.588960 | 4.537329 |
| H | 8.007198 | 1.061228 | 3.681531 |
| H | 6.816714 | 2.630725 | 5.211144 |
| O | 1.227523 | 2.164669 | -0.801917 |
| H | 0.318101 | 1.680813 | -0.902864 |
| C | -2.004143 | -3.571791 | 0.087016 |
| C | 3.419330 | -0.630085 | 1.484964 |
| C | 3.195956 | -1.175139 | 0.235376 |
| O | 3.900879 | -2.156295 | -0.280662 |
| Si | 5.215891 | -2.687164 | -1.232114 |
| C | 4.713944 | -2.717228 | -3.029805 |
| C | 5.624975 | -4.369770 | -0.552269 |
| C | 6.654451 | -1.499410 | -0.996150 |
| O | 2.161982 | -0.735352 | -0.450393 |
| C | 1.818379 | -1.280596 | -1.707871 |
| H | 5.532971 | -3.150269 | -3.633357 |
| H | 4.507766 | -1.703209 | -3.416079 |
| H | 3.818443 | -3.344684 | -3.174716 |
| H | 4.741296 | -5.028818 | -0.596342 |
| H | 5.947178 | -4.303044 | 0.501749 |
| H | 6.439540 | -4.837725 | -1.133929 |
| H | 7.556118 | -1.933532 | -1.466304 |
| H | 6.477705 | -0.523302 | -1.480065 |
| H | 6.885989 | -1.337785 | 0.070804 |
| H | 2.517527 | -0.926091 | -2.483646 |
| H | 0.809193 | -0.902469 | -1.917951 |
| H | 1.823448 | -2.380373 | -1.675656 |
| C | -2.337098 | 3.526198 | 0.104204 |
| C | -1.809648 | 4.243230 | -0.979022 |
| C | -0.533992 | 4.788926 | -0.921550 |
| C | 0.216613 | 4.597702 | 0.232791 |
| C | -0.303616 | 3.959162 | 1.353604 |
| C | -1.589700 | 3.443562 | 1.289925 |
| H | -2.376689 | 4.302235 | -1.911481 |
| H | -0.086760 | 5.285655 | -1.783290 |
| N | 1.633348 | 4.937566 | 0.201204 |
| H | 0.312873 | 3.828519 | 2.243372 |
| H | -1.995118 | 2.909763 | 2.149868 |
| C | -1.195283 | -4.011476 | 1.141963 |
| C | 0.072439 | -4.525578 | 0.903442 |
| C | 0.526420 | -4.589760 | -0.409838 |
| C | -0.264244 | -4.187496 | -1.484663 |
| C | -1.529674 | -3.678414 | -1.227789 |
| H | -1.545821 | -3.892203 | 2.169566 |
| H | 0.723388 | -4.841008 | 1.719328 |
| N | 1.888581 | -5.057650 | -0.663701 |
| H | 0.120301 | -4.263881 | -2.502385 |
| H | -2.152513 | -3.334874 | -2.056037 |
| O | 2.358395 | 4.434467 | 1.049863 |
| O | 2.035211 | 5.666016 | -0.673867 |
| O | 2.350193 | -4.885644 | -1.777979 |
| O | 2.492425 | -5.581209 | 0.247077 |
| C | -5.839687 | 2.530831 | -1.016460 |
| C | -5.837320 | 1.136722 | -0.717825 |
| C | -6.955540 | 3.099467 | -1.690740 |
| C | -8.013928 | 2.319726 | -2.086531 |
| H | -6.948863 | 4.173644 | -1.900595 |
| H | -8.864328 | 2.766844 | -2.608912 |
| C | -6.935100 | 0.351920 | -1.170726 |
| C | -7.992746 | 0.926925 | -1.833587 |
| H | -6.928757 | -0.725351 | -0.992383 |
| H | -8.822868 | 0.301412 | -2.174048 |
| C | -5.604291 | -1.488500 | 1.235544 |
| C | -5.426281 | -2.857161 | 1.593695 |
| C | -6.715953 | -0.792322 | 1.789281 |
| C | -7.623195 | -1.431997 | 2.599542 |
| H | -6.842899 | 0.269651 | 1.571298 |
| H | -8.467393 | -0.872811 | 3.012974 |
| C | -6.389442 | -3.495544 | 2.422742 |
| C | -7.470475 | -2.804299 | 2.910785 |
| H | -6.244734 | -4.550361 | 2.676262 |
| H | -8.202666 | -3.304057 | 3.551193 |
| C | 2.308765 | 0.200145 | 2.077148 |
| H | 2.035004 | 1.048121 | 1.423679 |
| H | 1.374387 | -0.383240 | 2.171164 |
| H | 2.600333 | 0.584653 | 3.068989 |
| C | 4.383496 | -1.316899 | 2.413615 |
| H | 3.905008 | -2.188482 | 2.901851 |
| H | 5.285021 | -1.687165 | 1.897216 |
| H | 4.710329 | -0.633085 | 3.214688 |
| Charge: | 0 |
| Multiplicity: | 1 |