| Title: | Mannich_S_second_TS128 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490198 |
| 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_TS128 | |||
| C | -1.433614 | 3.455144 | -0.467377 |
| H | -1.713002 | 5.268366 | -1.560802 |
| C | -2.179508 | 4.347776 | -1.196939 |
| C | -3.380192 | 1.971361 | -0.268066 |
| C | -2.056840 | 2.268243 | 0.009177 |
| C | -3.338022 | -0.492410 | -0.065479 |
| C | -3.971008 | 0.700224 | 0.235028 |
| C | -5.103198 | -1.782584 | 0.924609 |
| C | -3.897628 | -1.764803 | 0.258959 |
| H | -5.581182 | -2.739293 | 1.154604 |
| O | -2.133461 | -0.453785 | -0.706288 |
| O | -1.314723 | 1.415971 | 0.773514 |
| P | -0.796409 | -0.029979 | 0.162869 |
| O | -0.538590 | -0.936342 | 1.311030 |
| O | 0.263285 | 0.250566 | -0.882724 |
| H | 1.992981 | 0.435771 | -0.587568 |
| H | 4.577902 | -0.264065 | -5.793558 |
| C | 4.246130 | -0.089433 | -4.766246 |
| C | 3.393194 | 0.315437 | -2.133132 |
| C | 3.098419 | -0.716788 | -4.297835 |
| C | 4.953874 | 0.781828 | -3.935809 |
| C | 4.516878 | 0.986631 | -2.632095 |
| C | 2.638715 | -0.520105 | -2.988000 |
| H | 2.513891 | -1.384213 | -4.935733 |
| H | 5.835763 | 1.312444 | -4.303171 |
| H | 5.049901 | 1.691785 | -1.988085 |
| N | 3.010418 | 0.467883 | -0.775388 |
| C | 3.861231 | 0.660825 | 0.230911 |
| H | 4.894331 | 0.862758 | -0.057704 |
| C | 3.418332 | 1.297375 | 1.482861 |
| C | 2.615109 | 2.621502 | 3.814973 |
| C | 4.338242 | 2.054248 | 2.220602 |
| C | 2.099877 | 1.195751 | 1.939373 |
| C | 1.698557 | 1.853530 | 3.095466 |
| C | 3.936181 | 2.719198 | 3.376045 |
| H | 5.367000 | 2.157956 | 1.865251 |
| H | 1.379292 | 0.567050 | 1.417451 |
| H | 0.659355 | 1.761180 | 3.421865 |
| H | 4.657377 | 3.327938 | 3.927209 |
| H | 2.299785 | 3.148501 | 4.720176 |
| O | 1.536800 | -1.178185 | -2.609098 |
| H | 0.995620 | -0.693388 | -1.922172 |
| C | -3.205372 | -3.029647 | -0.099721 |
| C | 4.719920 | -1.296547 | 0.902097 |
| C | 3.514424 | -1.696359 | 1.467834 |
| O | 2.545958 | -2.209602 | 0.760595 |
| Si | 2.079446 | -3.872287 | 0.520270 |
| C | 1.963700 | -4.133044 | -1.316284 |
| C | 0.460467 | -4.136522 | 1.394999 |
| C | 3.460708 | -4.867024 | 1.308617 |
| O | 3.294258 | -1.443784 | 2.743574 |
| C | 2.016478 | -1.679151 | 3.333466 |
| H | 1.457252 | -3.282885 | -1.805012 |
| H | 1.403559 | -5.058791 | -1.542210 |
| H | 2.965265 | -4.221335 | -1.772447 |
| H | 0.080641 | -5.144174 | 1.152773 |
| H | -0.283561 | -3.379376 | 1.089252 |
| H | 0.564862 | -4.077626 | 2.490747 |
| H | 3.584447 | -4.620878 | 2.378724 |
| H | 3.232785 | -5.946293 | 1.239742 |
| H | 4.426912 | -4.695998 | 0.802265 |
| H | 1.954407 | -0.987761 | 4.184783 |
| H | 1.979331 | -2.717563 | 3.703385 |
| H | 1.191159 | -1.489572 | 2.626912 |
| C | 0.019814 | 3.698441 | -0.240910 |
| C | 0.937762 | 3.264717 | -1.205846 |
| C | 2.295103 | 3.514390 | -1.053745 |
| C | 2.724576 | 4.200744 | 0.077317 |
| C | 1.837437 | 4.656279 | 1.046664 |
| C | 0.480811 | 4.394039 | 0.881957 |
| H | 0.581186 | 2.707689 | -2.074406 |
| H | 3.016514 | 3.178026 | -1.799261 |
| N | 4.160943 | 4.417848 | 0.269032 |
| H | 2.216089 | 5.189703 | 1.918942 |
| H | -0.233175 | 4.729979 | 1.638244 |
| C | -3.231068 | -4.113404 | 0.792333 |
| C | -2.596144 | -5.310601 | 0.490096 |
| C | -1.912388 | -5.417525 | -0.715929 |
| C | -1.878659 | -4.372593 | -1.633115 |
| C | -2.529617 | -3.185115 | -1.321840 |
| H | -3.726641 | -4.005910 | 1.760182 |
| H | -2.591214 | -6.145240 | 1.191779 |
| N | -1.152253 | -6.641060 | -0.996502 |
| H | -1.336618 | -4.491510 | -2.572069 |
| H | -2.500117 | -2.362298 | -2.035927 |
| O | 4.510385 | 5.203587 | 1.120441 |
| O | 4.926734 | 3.775171 | -0.425663 |
| O | -0.633551 | -6.748633 | -2.087910 |
| O | -1.069550 | -7.467498 | -0.111344 |
| C | -3.530053 | 4.079836 | -1.539574 |
| C | -4.130838 | 2.862765 | -1.107418 |
| C | -4.273437 | 4.983484 | -2.347627 |
| C | -5.553569 | 4.685487 | -2.743077 |
| H | -3.798653 | 5.918654 | -2.660043 |
| H | -6.115807 | 5.384528 | -3.368388 |
| C | -5.447648 | 2.569803 | -1.564272 |
| C | -6.137765 | 3.455705 | -2.356127 |
| H | -5.911802 | 1.621104 | -1.289617 |
| H | -7.146042 | 3.203644 | -2.696620 |
| C | -5.174438 | 0.668623 | 1.013064 |
| C | -5.752513 | -0.591326 | 1.337244 |
| C | -5.805782 | 1.846363 | 1.501479 |
| C | -6.964502 | 1.773836 | 2.236663 |
| H | -5.354171 | 2.818598 | 1.293452 |
| H | -7.429221 | 2.691871 | 2.607206 |
| C | -6.961697 | -0.634031 | 2.085195 |
| C | -7.559448 | 0.521451 | 2.523565 |
| H | -7.402232 | -1.608961 | 2.315553 |
| H | -8.485677 | 0.477836 | 3.103196 |
| C | 5.851747 | -0.881217 | 1.805712 |
| H | 6.533449 | -0.185901 | 1.282310 |
| H | 5.492313 | -0.394475 | 2.724342 |
| H | 6.456096 | -1.760029 | 2.101410 |
| C | 5.106251 | -1.870094 | -0.439122 |
| H | 5.636033 | -2.834545 | -0.314169 |
| H | 4.232697 | -2.040565 | -1.085558 |
| H | 5.794023 | -1.194468 | -0.975923 |
| Charge: | 0 |
| Multiplicity: | 1 |