| Title: | Mannich_R_second_TS119 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490504 |
| 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_TS119 | |||
| C | 4.064583 | -1.771771 | -0.257100 |
| H | 5.759807 | -2.697211 | -1.172524 |
| C | 5.280862 | -1.753999 | -0.892258 |
| C | 4.078441 | 0.683478 | -0.122031 |
| C | 3.466117 | -0.532524 | 0.104105 |
| C | 2.095600 | 2.170235 | -0.006823 |
| C | 3.406470 | 1.918376 | 0.366422 |
| C | 2.070862 | 4.231470 | 1.234068 |
| C | 1.390484 | 3.330377 | 0.443704 |
| H | 1.574693 | 5.153473 | 1.550514 |
| O | 1.463809 | 1.308808 | -0.849024 |
| O | 2.210746 | -0.562171 | 0.650380 |
| P | 0.989533 | -0.217310 | -0.408215 |
| O | -0.293504 | -0.169170 | 0.361820 |
| O | 1.119222 | -1.068939 | -1.638956 |
| H | -1.886758 | 0.022988 | -0.685206 |
| H | -2.193517 | 0.251165 | -6.489554 |
| C | -2.326680 | 0.252340 | -5.404024 |
| C | -2.643568 | 0.258162 | -2.626525 |
| C | -1.623782 | -0.657210 | -4.618197 |
| C | -3.209880 | 1.151325 | -4.805138 |
| C | -3.360945 | 1.159268 | -3.420379 |
| C | -1.784013 | -0.680625 | -3.229280 |
| H | -0.952923 | -1.394986 | -5.065550 |
| H | -3.772939 | 1.864825 | -5.412634 |
| H | -4.019849 | 1.894932 | -2.951712 |
| N | -2.740149 | 0.278655 | -1.212873 |
| C | -3.872215 | 0.533559 | -0.553921 |
| H | -4.714360 | 0.818857 | -1.189608 |
| C | -3.871081 | 1.158878 | 0.784233 |
| C | -3.973169 | 2.399932 | 3.293605 |
| C | -5.035641 | 1.815237 | 1.208395 |
| C | -2.747037 | 1.145635 | 1.622302 |
| C | -2.808525 | 1.758649 | 2.871085 |
| C | -5.085942 | 2.437194 | 2.452436 |
| H | -5.900638 | 1.870897 | 0.541543 |
| H | -1.812027 | 0.675208 | 1.302800 |
| H | -1.923241 | 1.746308 | 3.513573 |
| H | -5.993531 | 2.963686 | 2.758568 |
| H | -4.009356 | 2.889451 | 4.271381 |
| O | -1.225400 | -1.635734 | -2.469541 |
| H | -0.252457 | -1.467720 | -2.242548 |
| C | -0.040532 | 3.570425 | 0.120625 |
| C | -4.924223 | -1.398117 | -0.292902 |
| C | -4.222174 | -1.673208 | 0.879610 |
| O | -2.980406 | -2.042408 | 0.885943 |
| Si | -1.997645 | -3.455586 | 1.146471 |
| C | -0.805118 | -2.979303 | 2.491746 |
| C | -1.146839 | -3.903169 | -0.441527 |
| C | -3.197279 | -4.804023 | 1.651625 |
| O | -4.807086 | -1.405498 | 2.035411 |
| C | -4.086222 | -1.462411 | 3.254971 |
| H | -1.309040 | -2.702400 | 3.433118 |
| H | -0.189685 | -2.128064 | 2.149066 |
| H | -0.143379 | -3.837569 | 2.701127 |
| H | -0.269904 | -3.261838 | -0.628334 |
| H | -1.813958 | -3.801909 | -1.311779 |
| H | -0.816950 | -4.956035 | -0.390134 |
| H | -2.629855 | -5.734936 | 1.835772 |
| H | -3.925491 | -5.010665 | 0.846621 |
| H | -3.758297 | -4.567769 | 2.572403 |
| H | -4.646076 | -0.836402 | 3.963172 |
| H | -3.068576 | -1.066478 | 3.137031 |
| H | -4.049577 | -2.501142 | 3.624022 |
| C | 3.342112 | -3.029721 | 0.058932 |
| C | 2.890787 | -3.870489 | -0.964275 |
| C | 2.145601 | -5.006975 | -0.668562 |
| C | 1.852043 | -5.284892 | 0.662524 |
| C | 2.320668 | -4.488599 | 1.703506 |
| C | 3.064671 | -3.359576 | 1.392327 |
| H | 3.079795 | -3.597191 | -2.004758 |
| H | 1.754323 | -5.651830 | -1.456074 |
| N | 0.956270 | -6.402820 | 0.976428 |
| H | 2.087055 | -4.749231 | 2.736115 |
| H | 3.418785 | -2.706778 | 2.193641 |
| C | -0.878747 | 4.118332 | 1.106361 |
| C | -2.216272 | 4.390110 | 0.853244 |
| C | -2.730042 | 4.079941 | -0.399464 |
| C | -1.929978 | 3.545134 | -1.404639 |
| C | -0.588910 | 3.295847 | -1.142696 |
| H | -0.484515 | 4.303990 | 2.108299 |
| H | -2.872530 | 4.793395 | 1.624886 |
| N | -4.160156 | 4.278731 | -0.640865 |
| H | -2.350076 | 3.327497 | -2.386183 |
| H | 0.037910 | 2.878589 | -1.930959 |
| O | 0.680605 | -7.178112 | 0.086725 |
| O | 0.514191 | -6.469947 | 2.107281 |
| O | -4.774262 | 4.985064 | 0.126387 |
| O | -4.660800 | 3.703234 | -1.589938 |
| C | 5.926974 | -0.530163 | -1.214065 |
| C | 5.319481 | 0.704298 | -0.842324 |
| C | 7.160310 | -0.516385 | -1.921077 |
| C | 7.758545 | 0.668388 | -2.273263 |
| H | 7.620636 | -1.471975 | -2.190342 |
| H | 8.704416 | 0.667052 | -2.822055 |
| C | 5.952269 | 1.913575 | -1.244245 |
| H | 5.479514 | 2.868183 | -1.004260 |
| C | 7.137824 | 1.895576 | -1.939313 |
| H | 7.602053 | 2.838230 | -2.242554 |
| C | 4.065849 | 2.812700 | 1.272818 |
| C | 3.397435 | 4.003179 | 1.673427 |
| C | 5.356859 | 2.554713 | 1.815130 |
| C | 5.960995 | 3.452331 | 2.662308 |
| H | 5.869858 | 1.626096 | 1.558581 |
| H | 6.951808 | 3.229559 | 3.068267 |
| C | 4.054123 | 4.922457 | 2.537944 |
| C | 5.311986 | 4.659041 | 3.019553 |
| H | 3.530825 | 5.840557 | 2.822580 |
| H | 5.807906 | 5.368484 | 3.687777 |
| C | -6.385006 | -1.037400 | -0.192435 |
| H | -7.013279 | -1.947065 | -0.142378 |
| H | -6.605642 | -0.434270 | 0.700930 |
| H | -6.704276 | -0.474946 | -1.088039 |
| C | -4.488075 | -2.096693 | -1.555482 |
| H | -4.849219 | -1.555216 | -2.446026 |
| H | -3.393296 | -2.178379 | -1.626463 |
| H | -4.914598 | -3.117774 | -1.598250 |
| Charge: | 0 |
| Multiplicity: | 1 |