| Title: | Mannich_R_initial_TS60_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490272 |
| 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_initial_TS60_0 | |||
| C | 2.474330 | 3.183893 | 0.454405 |
| H | 3.297440 | 4.708073 | 1.706662 |
| C | 3.452091 | 3.723003 | 1.255850 |
| C | 3.885158 | 1.200862 | 0.072058 |
| C | 2.721617 | 1.912618 | -0.135933 |
| C | 3.065979 | -1.101294 | -0.377494 |
| C | 4.036926 | -0.132267 | -0.572865 |
| C | 4.377439 | -2.759451 | -1.539401 |
| C | 3.236970 | -2.438339 | -0.843534 |
| H | 4.522715 | -3.785487 | -1.891453 |
| O | 1.946821 | -0.834594 | 0.349677 |
| O | 1.731772 | 1.346289 | -0.892551 |
| P | 0.789155 | 0.261970 | -0.092524 |
| O | -0.164038 | -0.337830 | -1.093979 |
| O | 0.228744 | 0.840070 | 1.168387 |
| H | -1.388565 | 0.350695 | 1.205894 |
| H | -4.951318 | 4.747580 | -0.169149 |
| C | -4.445308 | 3.824301 | 0.125627 |
| C | -3.104726 | 1.477111 | 0.851163 |
| C | -3.588788 | 3.200056 | -0.773195 |
| C | -4.629066 | 3.292207 | 1.403629 |
| C | -3.952924 | 2.128745 | 1.754069 |
| C | -2.890621 | 2.032305 | -0.428103 |
| H | -3.423628 | 3.616811 | -1.769418 |
| H | -5.277737 | 3.791185 | 2.127593 |
| H | -4.067649 | 1.713261 | 2.759210 |
| N | -2.432560 | 0.282021 | 1.217866 |
| C | -3.023672 | -0.739884 | 1.858480 |
| H | -3.978135 | -0.511947 | 2.347134 |
| C | -2.153638 | -1.707436 | 2.565251 |
| C | -0.534265 | -3.534726 | 3.939404 |
| C | -2.565536 | -2.235308 | 3.795866 |
| C | -0.922197 | -2.110364 | 2.030338 |
| C | -0.117410 | -3.015059 | 2.713273 |
| C | -1.759389 | -3.142845 | 4.480113 |
| H | -3.523555 | -1.927006 | 4.225359 |
| H | -0.600535 | -1.747464 | 1.054380 |
| H | 0.840726 | -3.309034 | 2.275849 |
| H | -2.089339 | -3.544126 | 5.442243 |
| H | 0.097539 | -4.247906 | 4.476293 |
| O | -2.102019 | 1.503888 | -1.366197 |
| H | -1.527511 | 0.738880 | -1.098797 |
| C | 2.207072 | -3.471611 | -0.556765 |
| C | -4.071421 | -2.108105 | 0.579872 |
| C | -4.685581 | -1.082311 | -0.146219 |
| O | -4.165551 | -0.552184 | -1.202774 |
| Si | -3.994816 | -0.856523 | -2.908026 |
| C | -2.302065 | -1.533344 | -3.282355 |
| C | -4.296919 | 0.803653 | -3.693457 |
| C | -5.352756 | -2.094608 | -3.281398 |
| O | -5.787749 | -0.537077 | 0.330418 |
| C | -6.354288 | 0.586353 | -0.333541 |
| H | -2.227489 | -2.609602 | -3.052888 |
| H | -1.514072 | -1.003116 | -2.718009 |
| H | -2.097166 | -1.402903 | -4.361091 |
| H | -4.293784 | 0.717293 | -4.795030 |
| H | -3.494246 | 1.497956 | -3.392785 |
| H | -5.265308 | 1.234280 | -3.385616 |
| H | -5.351083 | -2.351364 | -4.356239 |
| H | -6.353272 | -1.696048 | -3.035886 |
| H | -5.208427 | -3.033493 | -2.717232 |
| H | -6.765115 | 0.283415 | -1.311139 |
| H | -5.605930 | 1.381553 | -0.468717 |
| H | -7.165384 | 0.935113 | 0.318254 |
| C | 1.189294 | 3.893175 | 0.229848 |
| C | 0.462098 | 4.376424 | 1.326096 |
| C | -0.708752 | 5.102510 | 1.142738 |
| C | -1.151723 | 5.334378 | -0.154951 |
| C | -0.472393 | 4.837950 | -1.263419 |
| C | 0.696063 | 4.114156 | -1.063734 |
| H | 0.812752 | 4.160224 | 2.338109 |
| H | -1.285078 | 5.482824 | 1.986465 |
| N | -2.372511 | 6.121033 | -0.359539 |
| H | -0.859036 | 5.027262 | -2.265021 |
| H | 1.238612 | 3.720406 | -1.925327 |
| C | 0.909571 | -3.348128 | -1.072717 |
| C | -0.039690 | -4.331349 | -0.826879 |
| C | 0.305069 | -5.424154 | -0.038195 |
| C | 1.585247 | -5.579065 | 0.481828 |
| C | 2.534598 | -4.597809 | 0.210974 |
| H | 0.634010 | -2.465047 | -1.654523 |
| H | -1.045147 | -4.261514 | -1.239423 |
| N | -0.718722 | -6.434456 | 0.266271 |
| H | 1.819296 | -6.450673 | 1.094153 |
| H | 3.544722 | -4.694263 | 0.618348 |
| O | -2.908154 | 6.599735 | 0.616960 |
| O | -2.784800 | 6.243140 | -1.495298 |
| O | -1.847237 | -6.230078 | -0.131948 |
| O | -0.378848 | -7.408150 | 0.901205 |
| C | 4.656641 | 3.025868 | 1.535673 |
| C | 4.873400 | 1.738663 | 0.964460 |
| C | 5.634820 | 3.578961 | 2.406892 |
| C | 6.769776 | 2.877016 | 2.729652 |
| H | 5.459401 | 4.574257 | 2.826626 |
| H | 7.513419 | 3.309653 | 3.404680 |
| C | 6.044696 | 1.025286 | 1.343870 |
| H | 6.207814 | 0.018293 | 0.955891 |
| C | 6.966033 | 1.579463 | 2.200334 |
| H | 7.856280 | 1.008841 | 2.479619 |
| C | 5.169226 | -0.443795 | -1.397895 |
| C | 5.348771 | -1.777387 | -1.863285 |
| C | 6.119057 | 0.539056 | -1.795490 |
| C | 7.198824 | 0.205348 | -2.577243 |
| H | 5.978061 | 1.575161 | -1.480979 |
| H | 7.911034 | 0.980005 | -2.875171 |
| C | 6.482327 | -2.096003 | -2.660373 |
| C | 7.393331 | -1.129275 | -3.007334 |
| H | 6.609558 | -3.127756 | -3.002377 |
| H | 8.259487 | -1.382852 | -3.624816 |
| C | -4.927157 | -2.880810 | 1.556695 |
| H | -4.294258 | -3.510736 | 2.202178 |
| H | -5.534472 | -2.219065 | 2.196341 |
| H | -5.624196 | -3.551900 | 1.021308 |
| C | -2.998962 | -2.877059 | -0.146625 |
| H | -3.418301 | -3.474951 | -0.978779 |
| H | -2.226502 | -2.202804 | -0.554188 |
| H | -2.512824 | -3.591199 | 0.534427 |
| Charge: | 0 |
| Multiplicity: | 1 |