| Title: | Mannich_R_initial_TS254_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490364 |
| 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_TS254_0 | |||
| C | 2.734137 | -3.122774 | -0.668658 |
| H | 3.147851 | -4.439230 | -2.302774 |
| C | 3.430156 | -3.516677 | -1.785955 |
| C | 4.165356 | -1.124803 | -0.472088 |
| C | 3.142223 | -1.928141 | -0.006428 |
| C | 3.420324 | 1.065748 | 0.413703 |
| C | 4.453667 | 0.162083 | 0.224159 |
| C | 4.926686 | 2.757301 | 1.223813 |
| C | 3.645373 | 2.393536 | 0.884333 |
| H | 5.121746 | 3.773860 | 1.579306 |
| O | 2.149503 | 0.722043 | 0.075977 |
| O | 2.459220 | -1.551028 | 1.111074 |
| P | 1.299086 | -0.390810 | 0.964856 |
| O | 0.928600 | 0.081348 | 2.317145 |
| O | 0.239440 | -0.857966 | -0.024258 |
| H | -1.271056 | -0.143907 | 0.294512 |
| H | -1.519775 | 5.209071 | -2.036613 |
| C | -1.651412 | 4.227712 | -1.572892 |
| C | -1.942716 | 1.715412 | -0.372643 |
| C | -0.881646 | 3.149759 | -2.001719 |
| C | -2.559751 | 4.065000 | -0.526563 |
| C | -2.678135 | 2.815368 | 0.079235 |
| C | -1.011263 | 1.879245 | -1.426007 |
| H | -0.154652 | 3.257714 | -2.810429 |
| H | -3.133842 | 4.914042 | -0.147889 |
| H | -3.336727 | 2.690381 | 0.943250 |
| N | -2.121283 | 0.445418 | 0.218818 |
| C | -3.308634 | -0.091803 | 0.538886 |
| H | -4.140358 | 0.617484 | 0.527234 |
| C | -3.396134 | -1.089950 | 1.628924 |
| C | -3.665787 | -2.950283 | 3.704805 |
| C | -4.605810 | -1.213574 | 2.324452 |
| C | -2.308378 | -1.893102 | 2.000060 |
| C | -2.449239 | -2.811014 | 3.037056 |
| C | -4.745474 | -2.141460 | 3.352342 |
| H | -5.451903 | -0.572393 | 2.054947 |
| H | -1.341979 | -1.798993 | 1.497056 |
| H | -1.593727 | -3.421803 | 3.332125 |
| H | -5.697646 | -2.230357 | 3.882382 |
| H | -3.766477 | -3.685869 | 4.507006 |
| O | -0.304546 | 0.875455 | -1.957100 |
| H | -0.061400 | 0.165579 | -1.301258 |
| C | 2.522568 | 3.370216 | 0.932809 |
| C | -3.928186 | -1.319078 | -1.084077 |
| C | -4.422320 | -0.224126 | -1.806084 |
| O | -5.645518 | 0.203025 | -1.732431 |
| Si | -6.973575 | 1.037015 | -1.030569 |
| C | -8.067684 | -0.231388 | -0.208101 |
| C | -7.813899 | 1.843579 | -2.487634 |
| C | -6.318666 | 2.299200 | 0.180919 |
| O | -3.602917 | 0.425634 | -2.594347 |
| C | -3.953668 | 1.693085 | -3.127794 |
| H | -7.606260 | -0.657908 | 0.699066 |
| H | -8.301855 | -1.063129 | -0.895002 |
| H | -9.022160 | 0.238235 | 0.092248 |
| H | -7.166038 | 2.603594 | -2.957882 |
| H | -8.743958 | 2.347003 | -2.168009 |
| H | -8.081479 | 1.096638 | -3.255405 |
| H | -7.143582 | 2.971526 | 0.480989 |
| H | -5.525118 | 2.924245 | -0.264512 |
| H | -5.921005 | 1.841457 | 1.103436 |
| H | -4.067369 | 2.430344 | -2.314900 |
| H | -4.876745 | 1.620912 | -3.725098 |
| H | -3.107940 | 1.987146 | -3.761375 |
| C | 1.521970 | -3.844413 | -0.204029 |
| C | 0.491259 | -4.107599 | -1.115634 |
| C | -0.699794 | -4.690839 | -0.700572 |
| C | -0.851223 | -5.015988 | 0.642480 |
| C | 0.173491 | -4.816249 | 1.564260 |
| C | 1.353690 | -4.221542 | 1.136566 |
| H | 0.605968 | -3.799707 | -2.157964 |
| H | -1.521453 | -4.867039 | -1.395014 |
| N | -2.138741 | -5.548819 | 1.104010 |
| H | 0.033400 | -5.114339 | 2.603948 |
| H | 2.149656 | -4.026975 | 1.857456 |
| C | 1.370948 | 3.120878 | 1.694074 |
| C | 0.329705 | 4.040891 | 1.715960 |
| C | 0.440164 | 5.204956 | 0.962087 |
| C | 1.568696 | 5.480923 | 0.197829 |
| C | 2.611373 | 4.560204 | 0.196755 |
| H | 1.276469 | 2.190100 | 2.261037 |
| H | -0.571072 | 3.856882 | 2.301918 |
| N | -0.673041 | 6.158752 | 0.956208 |
| H | 1.616247 | 6.399114 | -0.388611 |
| H | 3.501994 | 4.754028 | -0.407479 |
| O | -3.067926 | -5.531169 | 0.322584 |
| O | -2.205340 | -5.961635 | 2.241812 |
| O | -1.549450 | 6.012640 | 1.782289 |
| O | -0.663627 | 7.035555 | 0.116377 |
| C | 4.492272 | -2.735922 | -2.312159 |
| C | 4.842471 | -1.506525 | -1.680442 |
| C | 5.175462 | -3.137595 | -3.492980 |
| C | 6.144303 | -2.342562 | -4.053043 |
| H | 4.903924 | -4.091378 | -3.955939 |
| H | 6.660653 | -2.658978 | -4.963634 |
| C | 5.825074 | -0.690136 | -2.308370 |
| H | 6.072354 | 0.279505 | -1.873569 |
| C | 6.458286 | -1.097595 | -3.458189 |
| H | 7.207787 | -0.449157 | -3.920731 |
| C | 5.766110 | 0.513802 | 0.682100 |
| C | 6.001329 | 1.830446 | 1.172518 |
| C | 6.846106 | -0.412466 | 0.693143 |
| C | 8.093115 | -0.041143 | 1.135625 |
| H | 6.672267 | -1.436192 | 0.354122 |
| H | 8.905998 | -0.772854 | 1.142028 |
| C | 7.305036 | 2.188630 | 1.612754 |
| C | 8.332233 | 1.277470 | 1.591771 |
| H | 7.472868 | 3.205710 | 1.980312 |
| H | 9.329686 | 1.562413 | 1.937944 |
| C | -2.605364 | -1.895811 | -1.521751 |
| H | -2.756525 | -2.607833 | -2.354610 |
| H | -1.899137 | -1.124287 | -1.856240 |
| H | -2.142561 | -2.452882 | -0.691183 |
| C | -4.936406 | -2.329543 | -0.587211 |
| H | -4.458584 | -3.035389 | 0.110123 |
| H | -5.793604 | -1.870592 | -0.073253 |
| H | -5.327508 | -2.921639 | -1.436073 |
| Charge: | 0 |
| Multiplicity: | 1 |