| Title: | Mannich_S_second_TS15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490145 |
| 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_TS15 | |||
| C | 1.720574 | 3.119730 | -0.249371 |
| H | 1.965843 | 5.077681 | 0.579141 |
| C | 2.415672 | 4.090600 | 0.436308 |
| C | 3.626646 | 1.582831 | 0.025514 |
| C | 2.356715 | 1.858791 | -0.450572 |
| C | 3.484953 | -0.879793 | 0.115633 |
| C | 4.209827 | 0.239811 | -0.247022 |
| C | 5.162262 | -2.370341 | -0.749098 |
| C | 3.943433 | -2.203893 | -0.137836 |
| H | 5.535689 | -3.380325 | -0.944621 |
| O | 2.260155 | -0.724415 | 0.700806 |
| O | 1.678552 | 0.889196 | -1.128869 |
| P | 0.986604 | -0.352773 | -0.283998 |
| O | 0.659929 | -1.433209 | -1.247383 |
| O | -0.067204 | 0.218964 | 0.642843 |
| H | -1.697207 | 0.849540 | 0.548881 |
| H | -2.986167 | 3.905555 | 5.375496 |
| C | -2.908135 | 3.372318 | 4.423849 |
| C | -2.694171 | 1.981712 | 2.001291 |
| C | -1.952468 | 2.375939 | 4.268254 |
| C | -3.755839 | 3.694232 | 3.362565 |
| C | -3.637750 | 3.003429 | 2.161444 |
| C | -1.822528 | 1.662250 | 3.068067 |
| H | -1.276022 | 2.103216 | 5.081912 |
| H | -4.501406 | 4.487246 | 3.461676 |
| H | -4.278583 | 3.282091 | 1.321062 |
| N | -2.619914 | 1.247853 | 0.790955 |
| C | -3.656903 | 1.026979 | -0.022841 |
| H | -4.521926 | 1.675571 | 0.117647 |
| C | -3.412049 | 0.620972 | -1.420236 |
| C | -2.938571 | -0.005211 | -4.108797 |
| C | -4.329054 | 1.003555 | -2.408484 |
| C | -2.275814 | -0.109963 | -1.790915 |
| C | -2.034548 | -0.414830 | -3.125860 |
| C | -4.088702 | 0.698497 | -3.746525 |
| H | -5.217675 | 1.579773 | -2.133990 |
| H | -1.557950 | -0.454279 | -1.047575 |
| H | -1.124812 | -0.967654 | -3.375069 |
| H | -4.796234 | 1.031153 | -4.510361 |
| H | -2.746356 | -0.232516 | -5.161496 |
| O | -0.926601 | 0.669400 | 3.040250 |
| H | -0.530190 | 0.478278 | 2.147195 |
| C | 3.061070 | -3.350166 | 0.195426 |
| C | -4.905035 | -0.537456 | 0.929320 |
| C | -4.638825 | -1.500620 | -0.046708 |
| O | -3.576609 | -2.224740 | -0.083329 |
| Si | -2.517476 | -3.479172 | 0.490313 |
| C | -1.454610 | -2.800297 | 1.853240 |
| C | -1.557461 | -3.921151 | -1.040764 |
| C | -3.643124 | -4.851350 | 1.076570 |
| O | -5.466590 | -1.604525 | -1.070254 |
| C | -5.114207 | -2.427139 | -2.173123 |
| H | -0.965290 | -1.859025 | 1.550299 |
| H | -0.666341 | -3.541312 | 2.069544 |
| H | -2.012985 | -2.624993 | 2.787013 |
| H | -1.127461 | -4.933850 | -0.948739 |
| H | -0.736954 | -3.196462 | -1.205881 |
| H | -2.215719 | -3.922563 | -1.927528 |
| H | -4.296529 | -5.224616 | 0.268356 |
| H | -3.021837 | -5.695965 | 1.428222 |
| H | -4.278811 | -4.527284 | 1.919621 |
| H | -4.150657 | -2.114977 | -2.604806 |
| H | -5.917589 | -2.290566 | -2.908739 |
| H | -5.063294 | -3.485073 | -1.866385 |
| C | 0.337376 | 3.371312 | -0.729329 |
| C | -0.568664 | 4.044024 | 0.103530 |
| C | -1.870859 | 4.296440 | -0.309441 |
| C | -2.265111 | 3.866733 | -1.570334 |
| C | -1.388700 | 3.214546 | -2.432986 |
| C | -0.092379 | 2.963641 | -2.003863 |
| H | -0.264235 | 4.342579 | 1.109817 |
| H | -2.579502 | 4.801196 | 0.346851 |
| N | -3.654934 | 4.056219 | -1.982988 |
| H | -1.735796 | 2.884689 | -3.413722 |
| H | 0.594209 | 2.431101 | -2.662625 |
| C | 2.636927 | -4.214140 | -0.820881 |
| C | 1.730745 | -5.233483 | -0.555565 |
| C | 1.248759 | -5.373689 | 0.741497 |
| C | 1.690100 | -4.562383 | 1.784163 |
| C | 2.595629 | -3.548950 | 1.502312 |
| H | 2.979867 | -4.046945 | -1.844608 |
| H | 1.363452 | -5.889229 | -1.345485 |
| N | 0.187254 | -6.350748 | 1.001445 |
| H | 1.307531 | -4.716984 | 2.793653 |
| H | 2.926647 | -2.882843 | 2.301866 |
| O | -3.902175 | 4.066002 | -3.167404 |
| O | -4.493337 | 4.169149 | -1.105522 |
| O | -0.378889 | -6.294821 | 2.076159 |
| O | -0.094115 | -7.135252 | 0.120719 |
| C | 3.701227 | 3.848806 | 0.983452 |
| C | 4.308240 | 2.572810 | 0.805594 |
| C | 4.379829 | 4.847861 | 1.734919 |
| C | 5.596262 | 4.587592 | 2.315377 |
| H | 3.906698 | 5.827613 | 1.852437 |
| H | 6.107363 | 5.360489 | 2.896036 |
| C | 5.556253 | 2.326142 | 1.443470 |
| C | 6.181838 | 3.306037 | 2.176053 |
| H | 6.015882 | 1.339799 | 1.354051 |
| H | 7.138403 | 3.091844 | 2.661013 |
| C | 5.454211 | 0.062741 | -0.938650 |
| C | 5.941902 | -1.257995 | -1.161670 |
| C | 6.209754 | 1.153057 | -1.454677 |
| C | 7.399881 | 0.943861 | -2.109286 |
| H | 5.831180 | 2.169882 | -1.334144 |
| H | 7.960323 | 1.798264 | -2.499142 |
| C | 7.183077 | -1.441824 | -1.830998 |
| C | 7.902757 | -0.366787 | -2.290444 |
| H | 7.550095 | -2.461471 | -1.983369 |
| H | 8.854023 | -0.519680 | -2.807675 |
| C | -6.262383 | 0.125745 | 0.916132 |
| H | -6.244646 | 1.038951 | 1.535433 |
| H | -6.576592 | 0.400971 | -0.103741 |
| H | -7.042869 | -0.538619 | 1.332941 |
| C | -4.227357 | -0.718649 | 2.264551 |
| H | -4.508657 | -1.680790 | 2.734060 |
| H | -3.129161 | -0.697764 | 2.181273 |
| H | -4.517308 | 0.086494 | 2.957239 |
| Charge: | 0 |
| Multiplicity: | 1 |