| Title: | Mannich_R_initial_TS347_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490395 |
| 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_TS347_0 | |||
| C | 2.400051 | 2.964008 | -0.241061 |
| H | 3.097338 | 4.428901 | 1.154863 |
| C | 3.190220 | 3.398575 | 0.799999 |
| C | 3.484647 | 0.758039 | -0.110696 |
| C | 2.585222 | 1.626136 | -0.702924 |
| C | 2.427730 | -1.395261 | -0.659203 |
| C | 3.580401 | -0.636222 | -0.620105 |
| C | 3.610651 | -3.329985 | -1.452030 |
| C | 2.428078 | -2.765494 | -1.038584 |
| H | 3.634933 | -4.386362 | -1.737157 |
| O | 1.236046 | -0.816910 | -0.341655 |
| O | 1.833976 | 1.179445 | -1.751830 |
| P | 0.542910 | 0.187182 | -1.475886 |
| O | 0.170048 | -0.517290 | -2.717802 |
| O | -0.487190 | 0.943398 | -0.644596 |
| H | -1.137896 | -0.157208 | 0.575312 |
| H | 2.640560 | 0.214423 | 4.959083 |
| C | 1.819517 | 0.033793 | 4.260128 |
| C | -0.255517 | -0.411085 | 2.434797 |
| C | 1.415646 | 1.048010 | 3.397488 |
| C | 1.189138 | -1.209655 | 4.216627 |
| C | 0.165974 | -1.427114 | 3.297273 |
| C | 0.378736 | 0.850893 | 2.481354 |
| H | 1.901969 | 2.026303 | 3.407263 |
| H | 1.506135 | -2.019194 | 4.879057 |
| H | -0.302871 | -2.413564 | 3.232046 |
| N | -1.267545 | -0.647520 | 1.474678 |
| C | -2.344219 | -1.421893 | 1.636623 |
| H | -2.392401 | -1.960736 | 2.587794 |
| C | -2.913296 | -2.140210 | 0.474051 |
| C | -3.954789 | -3.598643 | -1.684390 |
| C | -3.802658 | -3.201390 | 0.692601 |
| C | -2.550566 | -1.820348 | -0.842664 |
| C | -3.060871 | -2.551426 | -1.910848 |
| C | -4.329068 | -3.918390 | -0.378295 |
| H | -4.065138 | -3.491906 | 1.713365 |
| H | -1.859158 | -1.007705 | -1.066194 |
| H | -2.730804 | -2.300913 | -2.922345 |
| H | -4.997418 | -4.762128 | -0.189062 |
| H | -4.340667 | -4.187166 | -2.521060 |
| O | -0.010976 | 1.890692 | 1.719928 |
| H | -0.201573 | 1.617467 | 0.775716 |
| C | 1.185611 | -3.568563 | -0.912997 |
| C | -3.932616 | -0.150253 | 2.429674 |
| C | -4.378896 | 0.169557 | 1.143892 |
| O | -3.734167 | 0.971936 | 0.357352 |
| Si | -3.857009 | 2.603506 | -0.248028 |
| C | -3.024011 | 2.523640 | -1.902765 |
| C | -3.044208 | 3.703542 | 1.010710 |
| C | -5.688742 | 2.987311 | -0.360914 |
| O | -5.414345 | -0.490651 | 0.664286 |
| C | -5.728254 | -0.516383 | -0.721887 |
| H | -3.510219 | 1.771254 | -2.549085 |
| H | -1.967438 | 2.229038 | -1.774579 |
| H | -3.076706 | 3.495473 | -2.424764 |
| H | -3.582428 | 3.671960 | 1.974099 |
| H | -3.067837 | 4.744134 | 0.639818 |
| H | -1.993639 | 3.414271 | 1.185328 |
| H | -6.184473 | 2.436660 | -1.178235 |
| H | -5.818030 | 4.066290 | -0.564229 |
| H | -6.216993 | 2.764041 | 0.583706 |
| H | -4.884462 | -0.164388 | -1.331289 |
| H | -6.617772 | 0.109591 | -0.893732 |
| H | -5.950577 | -1.563349 | -0.974177 |
| C | 1.318264 | 3.828031 | -0.776984 |
| C | 0.585075 | 4.618771 | 0.121516 |
| C | -0.482354 | 5.394380 | -0.307674 |
| C | -0.840097 | 5.352619 | -1.650013 |
| C | -0.114396 | 4.609328 | -2.576781 |
| C | 0.967914 | 3.857584 | -2.137063 |
| H | 0.817013 | 4.581462 | 1.187388 |
| H | -1.059510 | 5.997562 | 0.392584 |
| N | -2.048189 | 6.060970 | -2.084028 |
| H | -0.413987 | 4.610541 | -3.625359 |
| H | 1.530298 | 3.262721 | -2.856632 |
| C | 0.649590 | -4.254751 | -2.008079 |
| C | -0.460760 | -5.079327 | -1.853824 |
| C | -1.023246 | -5.214642 | -0.589261 |
| C | -0.527364 | -4.524146 | 0.513254 |
| C | 0.569245 | -3.691380 | 0.341026 |
| H | 1.103377 | -4.129378 | -2.994141 |
| H | -0.891513 | -5.619954 | -2.697143 |
| N | -2.170563 | -6.110548 | -0.408756 |
| H | -1.000688 | -4.655803 | 1.486983 |
| H | 0.975212 | -3.139497 | 1.192880 |
| O | -2.729901 | 6.593424 | -1.229735 |
| O | -2.316349 | 6.054525 | -3.266408 |
| O | -2.656534 | -6.615807 | -1.398130 |
| O | -2.574946 | -6.289667 | 0.721492 |
| C | 4.094354 | 2.539024 | 1.470003 |
| C | 4.220357 | 1.188481 | 1.039905 |
| C | 4.822357 | 2.982427 | 2.608797 |
| C | 5.614323 | 2.114521 | 3.318849 |
| H | 4.725356 | 4.027245 | 2.919927 |
| H | 6.163075 | 2.461992 | 4.198688 |
| C | 5.035297 | 0.309841 | 1.806926 |
| H | 5.110428 | -0.739759 | 1.516429 |
| C | 5.709829 | 0.760102 | 2.916224 |
| H | 6.322997 | 0.064497 | 3.496132 |
| C | 4.805414 | -1.213225 | -1.088147 |
| C | 4.812764 | -2.575179 | -1.507586 |
| C | 6.013400 | -0.468592 | -1.188663 |
| C | 7.167584 | -1.053321 | -1.652297 |
| H | 6.015355 | 0.585136 | -0.901166 |
| H | 8.083567 | -0.460359 | -1.726334 |
| C | 6.024764 | -3.154321 | -1.973380 |
| C | 7.179388 | -2.414017 | -2.042222 |
| H | 6.019032 | -4.203511 | -2.284474 |
| H | 8.104875 | -2.868602 | -2.406502 |
| C | -4.790519 | -1.050120 | 3.285098 |
| H | -5.566845 | -0.464973 | 3.813525 |
| H | -5.305750 | -1.823341 | 2.696801 |
| H | -4.176815 | -1.541899 | 4.060898 |
| C | -3.099294 | 0.863721 | 3.170975 |
| H | -2.523206 | 0.376372 | 3.975553 |
| H | -2.388000 | 1.385314 | 2.514241 |
| H | -3.747654 | 1.624176 | 3.646803 |
| Charge: | 0 |
| Multiplicity: | 1 |