| Title: | Mannich_S_second_TS116 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490190 |
| 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_TS116 | |||
| C | -1.241929 | 3.365544 | 0.055099 |
| H | -1.220686 | 5.112249 | -1.179841 |
| C | -1.787541 | 4.231065 | -0.864516 |
| C | -3.276478 | 1.974129 | -0.062886 |
| C | -2.029681 | 2.249798 | 0.466151 |
| C | -3.346781 | -0.477542 | 0.307494 |
| C | -3.992864 | 0.745189 | 0.382656 |
| C | -5.327105 | -1.674163 | 0.975710 |
| C | -4.009017 | -1.706813 | 0.593091 |
| H | -5.852823 | -2.610839 | 1.185066 |
| O | -2.048919 | -0.544524 | -0.107450 |
| O | -1.509554 | 1.395443 | 1.395083 |
| P | -0.820066 | 0.002314 | 0.853214 |
| O | -0.560003 | -0.863512 | 2.032913 |
| O | 0.293889 | 0.336946 | -0.113685 |
| H | 1.998152 | 0.663005 | -0.193497 |
| H | 3.557736 | 2.471485 | -5.546780 |
| C | 3.433163 | 2.140408 | -4.512014 |
| C | 3.098509 | 1.256787 | -1.873799 |
| C | 2.287638 | 1.448032 | -4.143286 |
| C | 4.408631 | 2.429215 | -3.555195 |
| C | 4.227165 | 1.997975 | -2.247276 |
| C | 2.087044 | 1.002295 | -2.827309 |
| H | 1.499454 | 1.225990 | -4.867152 |
| H | 5.300959 | 3.001676 | -3.820380 |
| H | 4.966125 | 2.261543 | -1.486376 |
| N | 2.962791 | 0.782338 | -0.546312 |
| C | 3.976375 | 0.414460 | 0.238019 |
| H | 4.972184 | 0.687991 | -0.114785 |
| C | 3.815522 | 0.361326 | 1.700800 |
| C | 3.556308 | 0.353423 | 4.488326 |
| C | 4.915367 | 0.663884 | 2.515202 |
| C | 2.589650 | 0.049086 | 2.300030 |
| C | 2.459323 | 0.041227 | 3.683502 |
| C | 4.782519 | 0.668357 | 3.901237 |
| H | 5.871216 | 0.938508 | 2.060599 |
| H | 1.714693 | -0.191265 | 1.697580 |
| H | 1.485880 | -0.206790 | 4.114895 |
| H | 5.640036 | 0.932835 | 4.525118 |
| H | 3.455700 | 0.358301 | 5.577520 |
| O | 0.966973 | 0.312913 | -2.587632 |
| H | 0.664978 | 0.297247 | -1.634849 |
| C | -3.258661 | -2.986404 | 0.458132 |
| C | 4.629552 | -1.661953 | -0.281680 |
| C | 3.363007 | -2.181535 | -0.031469 |
| O | 2.372162 | -2.053606 | -0.868263 |
| Si | 1.633093 | -3.044435 | -2.089700 |
| C | 2.286541 | -2.532307 | -3.761327 |
| C | -0.193636 | -2.768900 | -1.903740 |
| C | 2.165570 | -4.805932 | -1.729321 |
| O | 3.115033 | -2.703644 | 1.153054 |
| C | 1.800686 | -3.117714 | 1.517203 |
| H | 1.723387 | -3.074957 | -4.543410 |
| H | 3.354673 | -2.778538 | -3.885635 |
| H | 2.143939 | -1.453177 | -3.931302 |
| H | -0.514378 | -2.890674 | -0.855720 |
| H | -0.752195 | -3.498573 | -2.517591 |
| H | -0.477835 | -1.755238 | -2.228538 |
| H | 1.872728 | -5.452924 | -2.576727 |
| H | 3.264527 | -4.877008 | -1.631843 |
| H | 1.712627 | -5.239204 | -0.821282 |
| H | 1.857890 | -3.337413 | 2.591535 |
| H | 1.526398 | -4.034998 | 0.972322 |
| H | 1.052747 | -2.327274 | 1.352697 |
| C | 0.157970 | 3.526039 | 0.527634 |
| C | 1.159770 | 3.816638 | -0.409990 |
| C | 2.493096 | 3.906907 | -0.030446 |
| C | 2.821246 | 3.702091 | 1.303741 |
| C | 1.851027 | 3.447431 | 2.268577 |
| C | 0.522246 | 3.356575 | 1.873559 |
| H | 0.899838 | 3.925343 | -1.466146 |
| H | 3.274430 | 4.099549 | -0.765749 |
| N | 4.231244 | 3.703337 | 1.697076 |
| H | 2.147664 | 3.293224 | 3.307018 |
| H | -0.241570 | 3.128251 | 2.617722 |
| C | -2.247466 | -3.304116 | 1.375087 |
| C | -1.493804 | -4.460285 | 1.219594 |
| C | -1.762023 | -5.298079 | 0.141228 |
| C | -2.787561 | -5.032167 | -0.759696 |
| C | -3.534528 | -3.869301 | -0.592805 |
| H | -2.010970 | -2.610877 | 2.184311 |
| H | -0.695201 | -4.711620 | 1.918094 |
| N | -0.903597 | -6.468902 | -0.079829 |
| H | -2.971660 | -5.716956 | -1.588406 |
| H | -4.323670 | -3.624475 | -1.308737 |
| O | 4.496684 | 3.882748 | 2.863355 |
| O | 5.059074 | 3.503849 | 0.825759 |
| O | -1.232888 | -7.260758 | -0.933992 |
| O | 0.101165 | -6.564589 | 0.598308 |
| C | -3.058109 | 3.997648 | -1.450551 |
| C | -3.798840 | 2.836451 | -1.084952 |
| C | -3.578204 | 4.878927 | -2.438324 |
| C | -4.766666 | 4.607941 | -3.069398 |
| H | -3.003619 | 5.773694 | -2.696758 |
| H | -5.155451 | 5.289120 | -3.831363 |
| C | -5.009246 | 2.567246 | -1.783430 |
| C | -5.479312 | 3.428816 | -2.745578 |
| H | -5.567480 | 1.657394 | -1.556698 |
| H | -6.410572 | 3.197020 | -3.270085 |
| C | -5.334400 | 0.780984 | 0.891267 |
| C | -6.010752 | -0.443400 | 1.162314 |
| C | -6.015972 | 1.999863 | 1.166107 |
| C | -7.304599 | 1.999206 | 1.643345 |
| H | -5.499184 | 2.948025 | 1.003831 |
| H | -7.804563 | 2.948950 | 1.853278 |
| C | -7.348654 | -0.412338 | 1.642808 |
| C | -7.987307 | 0.780871 | 1.873961 |
| H | -7.857783 | -1.361292 | 1.837352 |
| H | -9.014479 | 0.793515 | 2.248860 |
| C | 5.742934 | -1.958340 | 0.689185 |
| H | 6.512090 | -1.165942 | 0.646426 |
| H | 5.382509 | -2.034929 | 1.725199 |
| H | 6.245284 | -2.909937 | 0.429548 |
| C | 5.046026 | -1.429003 | -1.714393 |
| H | 5.441569 | -2.361593 | -2.162453 |
| H | 4.218129 | -1.072224 | -2.343498 |
| H | 5.855444 | -0.680288 | -1.770961 |
| Charge: | 0 |
| Multiplicity: | 1 |