| Title: | Mannich_S_initial_TS272_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490042 |
| 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_TS272_0 | |||
| C | -0.746039 | 3.333494 | 1.649155 |
| H | -1.196099 | 5.251514 | 2.478950 |
| C | -0.439156 | 4.628149 | 1.992936 |
| C | 1.497068 | 3.065036 | 0.660333 |
| C | 0.262333 | 2.554645 | 1.005962 |
| C | 2.796774 | 0.972784 | 0.272383 |
| C | 2.421086 | 2.232766 | -0.163677 |
| C | 4.303076 | 0.691936 | -1.579712 |
| C | 3.796191 | 0.201096 | -0.397735 |
| H | 5.061738 | 0.115664 | -2.118219 |
| O | 2.237446 | 0.462744 | 1.403751 |
| O | -0.040381 | 1.280441 | 0.641877 |
| P | 0.659268 | -0.019326 | 1.404868 |
| O | 0.441229 | -1.100020 | 0.351978 |
| O | 0.220716 | -0.190856 | 2.804354 |
| H | -1.394873 | -1.370141 | 0.274072 |
| H | -2.472744 | -5.576064 | 4.209693 |
| C | -2.434505 | -4.793740 | 3.446509 |
| C | -2.314666 | -2.809602 | 1.485107 |
| C | -1.282093 | -4.631979 | 2.685697 |
| C | -3.527227 | -3.947649 | 3.251544 |
| C | -3.456448 | -2.953901 | 2.280679 |
| C | -1.195039 | -3.641217 | 1.701424 |
| H | -0.409755 | -5.273978 | 2.829238 |
| H | -4.427478 | -4.046694 | 3.863062 |
| H | -4.298803 | -2.269529 | 2.139481 |
| N | -2.297014 | -1.835801 | 0.449143 |
| C | -3.337331 | -1.597111 | -0.354875 |
| H | -4.255771 | -2.115412 | -0.065088 |
| C | -3.547681 | -0.270269 | -0.972693 |
| C | -4.028823 | 2.208212 | -2.183733 |
| C | -4.855113 | 0.121369 | -1.297745 |
| C | -2.487842 | 0.605345 | -1.234325 |
| C | -2.728916 | 1.833866 | -1.842505 |
| C | -5.095692 | 1.354851 | -1.896876 |
| H | -5.695938 | -0.531806 | -1.046974 |
| H | -1.464299 | 0.346102 | -0.958811 |
| H | -1.888211 | 2.506214 | -2.035234 |
| H | -6.122216 | 1.655609 | -2.122363 |
| H | -4.214889 | 3.178991 | -2.652128 |
| O | -0.076784 | -3.576120 | 0.961436 |
| H | 0.143124 | -2.641919 | 0.694020 |
| C | 4.352306 | -1.052302 | 0.183834 |
| C | -3.235788 | -2.945666 | -2.050069 |
| C | -2.210027 | -2.230002 | -2.689344 |
| O | -0.988534 | -2.390473 | -2.285880 |
| Si | 0.510935 | -1.830714 | -3.019325 |
| C | 1.773152 | -2.914726 | -2.185367 |
| C | 0.722165 | -0.001482 | -2.749424 |
| C | 0.395804 | -2.246201 | -4.846522 |
| O | -2.295687 | -1.274410 | -3.599302 |
| C | -3.400979 | -0.967954 | -4.429619 |
| H | 2.766689 | -2.433189 | -2.175275 |
| H | 1.863175 | -3.887599 | -2.699275 |
| H | 1.480851 | -3.107517 | -1.142105 |
| H | 0.773010 | 0.231284 | -1.673976 |
| H | -0.102043 | 0.571400 | -3.207101 |
| H | 1.669409 | 0.331160 | -3.213476 |
| H | 1.400704 | -2.162083 | -5.300286 |
| H | 0.052307 | -3.285015 | -5.000496 |
| H | -0.279579 | -1.567851 | -5.393714 |
| H | -2.985984 | -0.362941 | -5.247729 |
| H | -4.144244 | -0.371414 | -3.880185 |
| H | -3.853573 | -1.880774 | -4.844334 |
| C | -2.108485 | 2.758330 | 1.809527 |
| C | -2.308358 | 1.527509 | 2.452901 |
| C | -3.549016 | 0.906467 | 2.413550 |
| C | -4.598721 | 1.541295 | 1.756065 |
| C | -4.457377 | 2.806958 | 1.197556 |
| C | -3.203316 | 3.407153 | 1.223514 |
| H | -1.474435 | 1.017056 | 2.942172 |
| H | -3.691048 | -0.074919 | 2.868027 |
| N | -5.864242 | 0.829018 | 1.572709 |
| H | -5.306880 | 3.279397 | 0.703894 |
| H | -3.057333 | 4.369644 | 0.725277 |
| C | 5.746373 | -1.212247 | 0.235782 |
| C | 6.319255 | -2.377659 | 0.732534 |
| C | 5.481353 | -3.391733 | 1.183700 |
| C | 4.096885 | -3.264438 | 1.155024 |
| C | 3.540186 | -2.092014 | 0.657909 |
| H | 6.395667 | -0.399872 | -0.101634 |
| H | 7.400866 | -2.507367 | 0.781535 |
| N | 6.079116 | -4.632722 | 1.704606 |
| H | 3.463462 | -4.076987 | 1.512943 |
| H | 2.456516 | -1.997370 | 0.617562 |
| O | -6.817154 | 1.452936 | 1.160039 |
| O | -5.880578 | -0.365813 | 1.805013 |
| O | 5.325940 | -5.501845 | 2.084559 |
| O | 7.289021 | -4.709956 | 1.718048 |
| C | 0.853720 | 5.171692 | 1.764470 |
| C | 1.840518 | 4.386468 | 1.099440 |
| C | 1.182596 | 6.487081 | 2.192353 |
| C | 2.439019 | 7.002307 | 1.987968 |
| H | 0.415268 | 7.080872 | 2.698492 |
| H | 2.682107 | 8.013381 | 2.326176 |
| C | 3.137030 | 4.942637 | 0.918630 |
| C | 3.427446 | 6.214571 | 1.351155 |
| H | 3.913243 | 4.341370 | 0.440328 |
| H | 4.433739 | 6.618544 | 1.209028 |
| C | 2.893695 | 2.693104 | -1.437876 |
| C | 3.843965 | 1.907038 | -2.148696 |
| C | 2.410852 | 3.881974 | -2.053150 |
| C | 2.863504 | 4.273102 | -3.290835 |
| H | 1.659605 | 4.483333 | -1.537396 |
| H | 2.471820 | 5.187033 | -3.746371 |
| C | 4.304255 | 2.343632 | -3.421099 |
| C | 3.828318 | 3.502720 | -3.982933 |
| H | 5.042480 | 1.732608 | -3.949813 |
| H | 4.185613 | 3.828317 | -4.963828 |
| C | -4.665545 | -2.999367 | -2.545001 |
| H | -5.084198 | -2.027136 | -2.835280 |
| H | -4.775815 | -3.694141 | -3.398448 |
| H | -5.304858 | -3.396361 | -1.737181 |
| C | -2.794663 | -4.217247 | -1.351314 |
| H | -2.764789 | -5.057329 | -2.071355 |
| H | -1.796789 | -4.120308 | -0.902099 |
| H | -3.509140 | -4.490088 | -0.556765 |
| Charge: | 0 |
| Multiplicity: | 1 |