| Title: | Mannich_S_initial_TS298_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490050 |
| 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_initial_TS298_0 | |||
| C | -1.378761 | -3.606259 | 0.720527 |
| H | -1.762891 | -5.106145 | 2.194733 |
| C | -2.169831 | -4.257533 | 1.636214 |
| C | -3.246472 | -2.108759 | 0.160088 |
| C | -1.939179 | -2.519217 | -0.008817 |
| C | -3.096904 | 0.253564 | -0.568463 |
| C | -3.763042 | -0.957427 | -0.629335 |
| C | -4.850500 | 1.371073 | -1.778981 |
| C | -3.657280 | 1.451822 | -1.100716 |
| H | -5.298727 | 2.282104 | -2.187372 |
| O | -1.912998 | 0.342404 | 0.097063 |
| O | -1.137547 | -1.853106 | -0.893212 |
| P | -0.535624 | -0.382189 | -0.456309 |
| O | 0.002841 | 0.263461 | -1.683266 |
| O | 0.313327 | -0.527920 | 0.792309 |
| H | 1.388112 | 0.786665 | 1.270519 |
| H | -1.684016 | 5.292385 | 3.331378 |
| C | -0.958273 | 4.560444 | 2.966675 |
| C | 0.871518 | 2.670801 | 1.990511 |
| C | -1.251856 | 3.203191 | 3.020715 |
| C | 0.260414 | 4.984971 | 2.439186 |
| C | 1.154568 | 4.040162 | 1.947636 |
| C | -0.349106 | 2.233704 | 2.563148 |
| H | -2.191716 | 2.840007 | 3.443008 |
| H | 0.507095 | 6.047810 | 2.382650 |
| H | 2.093876 | 4.384475 | 1.513832 |
| N | 1.796664 | 1.696688 | 1.538866 |
| C | 3.121568 | 1.854664 | 1.430482 |
| H | 3.507350 | 2.768863 | 1.890057 |
| C | 4.007005 | 0.678032 | 1.584019 |
| C | 5.768237 | -1.476253 | 1.928882 |
| C | 5.292448 | 0.881523 | 2.106582 |
| C | 3.607295 | -0.621253 | 1.236099 |
| C | 4.491762 | -1.683688 | 1.404404 |
| C | 6.165943 | -0.188247 | 2.286678 |
| H | 5.607831 | 1.891563 | 2.385122 |
| H | 2.604455 | -0.816164 | 0.842138 |
| H | 4.181968 | -2.693449 | 1.131484 |
| H | 7.159115 | -0.013865 | 2.710097 |
| H | 6.444335 | -2.325343 | 2.062066 |
| O | -0.667021 | 0.951393 | 2.779437 |
| H | -0.311332 | 0.318802 | 2.106583 |
| C | -3.008900 | 2.763953 | -0.839658 |
| C | 3.587237 | 2.662828 | -0.530773 |
| C | 4.380122 | 1.612065 | -1.020372 |
| O | 3.907765 | 0.540672 | -1.556369 |
| Si | 3.407262 | -0.294487 | -2.999789 |
| C | 4.965256 | -0.590450 | -4.001168 |
| C | 2.203806 | 0.763310 | -3.939045 |
| C | 2.713751 | -1.879450 | -2.328302 |
| O | 5.677697 | 1.669213 | -0.801791 |
| C | 6.505863 | 0.540855 | -1.046125 |
| H | 5.473533 | 0.352760 | -4.270759 |
| H | 4.693057 | -1.095623 | -4.946392 |
| H | 5.682723 | -1.242960 | -3.474462 |
| H | 2.614101 | 1.763835 | -4.161084 |
| H | 1.267043 | 0.857483 | -3.363211 |
| H | 1.971254 | 0.273124 | -4.902688 |
| H | 2.348489 | -2.515557 | -3.154010 |
| H | 3.479094 | -2.448287 | -1.773025 |
| H | 1.860640 | -1.672733 | -1.662338 |
| H | 6.730644 | 0.463145 | -2.121327 |
| H | 6.030365 | -0.384231 | -0.686060 |
| H | 7.431671 | 0.725716 | -0.485874 |
| C | 0.029281 | -4.016901 | 0.498840 |
| C | 0.909521 | -4.115847 | 1.584371 |
| C | 2.228713 | -4.512427 | 1.398785 |
| C | 2.661719 | -4.804783 | 0.108574 |
| C | 1.805539 | -4.737737 | -0.986720 |
| C | 0.492727 | -4.334367 | -0.785683 |
| H | 0.559677 | -3.850137 | 2.584967 |
| H | 2.924629 | -4.580671 | 2.235707 |
| N | 4.070748 | -5.153971 | -0.111950 |
| H | 2.180001 | -4.983925 | -1.980370 |
| H | -0.185284 | -4.257368 | -1.638176 |
| C | -1.691225 | 3.024829 | -1.240345 |
| C | -1.110527 | 4.257344 | -0.970540 |
| C | -1.841155 | 5.215359 | -0.277175 |
| C | -3.151191 | 4.989068 | 0.126943 |
| C | -3.731476 | 3.760595 | -0.168846 |
| H | -1.112796 | 2.251478 | -1.753689 |
| H | -0.093785 | 4.487294 | -1.284886 |
| N | -1.193018 | 6.484739 | 0.071128 |
| H | -3.691476 | 5.760146 | 0.676868 |
| H | -4.755328 | 3.555321 | 0.155361 |
| O | 4.421754 | -5.403895 | -1.245079 |
| O | 4.810880 | -5.152142 | 0.851579 |
| O | -1.800463 | 7.250726 | 0.788860 |
| O | -0.078530 | 6.688760 | -0.362928 |
| C | -3.505403 | -3.850598 | 1.887115 |
| C | -4.050065 | -2.751354 | 1.162783 |
| C | -4.296510 | -4.505189 | 2.870697 |
| C | -5.568410 | -4.073179 | 3.153167 |
| H | -3.866286 | -5.355604 | 3.408484 |
| H | -6.167385 | -4.579496 | 3.915146 |
| C | -5.360330 | -2.310652 | 1.501632 |
| C | -6.096963 | -2.953924 | 2.467228 |
| H | -5.780825 | -1.440877 | 0.994360 |
| H | -7.099371 | -2.591874 | 2.712401 |
| C | -4.952628 | -1.053665 | -1.423841 |
| C | -5.500791 | 0.128412 | -1.997861 |
| C | -5.600192 | -2.293546 | -1.683810 |
| C | -6.739746 | -2.348958 | -2.449977 |
| H | -5.174963 | -3.212607 | -1.274257 |
| H | -7.216522 | -3.314090 | -2.643208 |
| C | -6.686969 | 0.041185 | -2.777003 |
| C | -7.298005 | -1.168718 | -2.997298 |
| H | -7.100902 | 0.958689 | -3.206483 |
| H | -8.207484 | -1.225327 | -3.601869 |
| C | 4.325442 | 3.942534 | -0.193979 |
| H | 3.654388 | 4.662715 | 0.300744 |
| H | 5.191476 | 3.762353 | 0.463690 |
| H | 4.705506 | 4.437206 | -1.107128 |
| C | 2.208291 | 2.797224 | -1.125655 |
| H | 1.610183 | 3.498039 | -0.528338 |
| H | 2.255059 | 3.202883 | -2.153958 |
| H | 1.659995 | 1.841705 | -1.163076 |
| Charge: | 0 |
| Multiplicity: | 1 |