| Title: | Mannich_S_initial_TS447_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490110 |
| 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_TS447_0 | |||
| C | -1.083917 | -3.402641 | 1.319200 |
| H | -1.255176 | -5.326604 | 2.235743 |
| C | -1.777099 | -4.526330 | 1.701675 |
| C | -3.117010 | -2.498366 | 0.270008 |
| C | -1.782005 | -2.372886 | 0.615209 |
| C | -3.709277 | -0.141239 | -0.267931 |
| C | -3.758184 | -1.481125 | -0.611230 |
| C | -5.163679 | 0.467669 | -2.086229 |
| C | -4.431739 | 0.856976 | -0.990158 |
| H | -5.731807 | 1.217004 | -2.646213 |
| O | -3.010311 | 0.240826 | 0.834237 |
| O | -1.076524 | -1.286359 | 0.208961 |
| P | -1.359294 | 0.237266 | 0.821022 |
| O | -0.785432 | 1.178682 | -0.177034 |
| O | -0.977328 | 0.281481 | 2.280511 |
| H | 3.305547 | 1.664195 | 1.936250 |
| H | -1.029109 | 5.415856 | 2.034872 |
| C | -0.120657 | 4.822289 | 1.896206 |
| C | 2.174400 | 3.308154 | 1.511971 |
| C | -0.072854 | 3.514857 | 2.372670 |
| C | 0.983904 | 5.386256 | 1.250848 |
| C | 2.136192 | 4.627735 | 1.064550 |
| C | 1.083732 | 2.746842 | 2.199015 |
| H | -0.933969 | 3.060450 | 2.868529 |
| H | 0.946807 | 6.419852 | 0.898021 |
| H | 3.004875 | 5.061029 | 0.560547 |
| N | 3.275052 | 2.447281 | 1.287200 |
| C | 4.003751 | 2.372143 | 0.166358 |
| H | 3.997984 | 3.272956 | -0.453898 |
| C | 5.267516 | 1.605344 | 0.176248 |
| C | 7.658442 | 0.146644 | 0.045388 |
| C | 6.327634 | 2.046471 | -0.626603 |
| C | 5.428214 | 0.434260 | 0.927901 |
| C | 6.615815 | -0.290898 | 0.863188 |
| C | 7.514928 | 1.321717 | -0.693014 |
| H | 6.220196 | 2.971274 | -1.201733 |
| H | 4.629807 | 0.060103 | 1.574902 |
| H | 6.715569 | -1.198964 | 1.464106 |
| H | 8.337281 | 1.682524 | -1.317566 |
| H | 8.591172 | -0.422262 | -0.002768 |
| O | 1.220414 | 1.488222 | 2.633891 |
| H | 0.322512 | 1.002229 | 2.606674 |
| C | -4.422773 | 2.280132 | -0.551652 |
| C | 2.722366 | 1.346832 | -1.254803 |
| C | 3.745616 | 1.133952 | -2.177138 |
| O | 4.495868 | 0.074528 | -2.247901 |
| Si | 4.320525 | -1.571850 | -2.761361 |
| C | 5.846547 | -1.840294 | -3.804537 |
| C | 2.727677 | -1.635639 | -3.734441 |
| C | 4.322636 | -2.681582 | -1.268841 |
| O | 4.089215 | 2.139885 | -2.971010 |
| C | 5.104083 | 1.948928 | -3.942340 |
| H | 5.863379 | -1.182506 | -4.690667 |
| H | 5.900938 | -2.885543 | -4.157873 |
| H | 6.754388 | -1.638222 | -3.208470 |
| H | 1.862231 | -1.386297 | -3.095468 |
| H | 2.561999 | -2.650249 | -4.139328 |
| H | 2.739672 | -0.933075 | -4.586665 |
| H | 3.355793 | -2.668855 | -0.740095 |
| H | 4.523548 | -3.724461 | -1.574707 |
| H | 5.115049 | -2.389190 | -0.558467 |
| H | 6.038185 | 1.593310 | -3.480595 |
| H | 5.257155 | 2.932389 | -4.406580 |
| H | 4.773692 | 1.228978 | -4.710195 |
| C | 0.370051 | -3.277752 | 1.605044 |
| C | 0.866461 | -2.174922 | 2.314333 |
| C | 2.224500 | -2.050907 | 2.575193 |
| C | 3.088948 | -3.044945 | 2.123410 |
| C | 2.625821 | -4.167818 | 1.442364 |
| C | 1.262950 | -4.276095 | 1.186746 |
| H | 0.176068 | -1.399195 | 2.653808 |
| H | 2.608626 | -1.187359 | 3.119779 |
| N | 4.527760 | -2.888003 | 2.341995 |
| H | 3.332628 | -4.926910 | 1.105327 |
| H | 0.884308 | -5.140547 | 0.634330 |
| C | -3.222153 | 2.999942 | -0.476219 |
| C | -3.220878 | 4.329410 | -0.073599 |
| C | -4.428933 | 4.937939 | 0.251482 |
| C | -5.639340 | 4.256798 | 0.168419 |
| C | -5.626891 | 2.924584 | -0.234727 |
| H | -2.274375 | 2.508307 | -0.711194 |
| H | -2.288731 | 4.891263 | -0.008119 |
| N | -4.424154 | 6.337165 | 0.703639 |
| H | -6.566966 | 4.767314 | 0.429936 |
| H | -6.566490 | 2.367182 | -0.284319 |
| O | 5.277970 | -3.689096 | 1.823946 |
| O | 4.899054 | -1.946462 | 3.016013 |
| O | -5.494489 | 6.882482 | 0.863565 |
| O | -3.347596 | 6.865242 | 0.892787 |
| C | -3.172619 | -4.650197 | 1.478537 |
| C | -3.859864 | -3.618518 | 0.777447 |
| C | -3.896773 | -5.773970 | 1.962809 |
| C | -5.254955 | -5.866526 | 1.785468 |
| H | -3.350819 | -6.560700 | 2.492700 |
| H | -5.804376 | -6.731779 | 2.166669 |
| C | -5.271251 | -3.733407 | 0.633650 |
| C | -5.947737 | -4.824819 | 1.123553 |
| H | -5.824192 | -2.933337 | 0.137928 |
| H | -7.033591 | -4.884452 | 1.007468 |
| C | -4.430639 | -1.859804 | -1.822757 |
| C | -5.157417 | -0.874052 | -2.549450 |
| C | -4.381435 | -3.180439 | -2.351470 |
| C | -5.045520 | -3.506596 | -3.509885 |
| H | -3.796957 | -3.942189 | -1.831833 |
| H | -4.986919 | -4.527567 | -3.897909 |
| C | -5.845402 | -1.243731 | -3.737558 |
| C | -5.798443 | -2.532787 | -4.208252 |
| H | -6.407176 | -0.475363 | -4.277742 |
| H | -6.328235 | -2.805862 | -5.125174 |
| C | 1.701998 | 2.420529 | -1.579975 |
| H | 1.020015 | 2.567897 | -0.732477 |
| H | 2.166904 | 3.378708 | -1.861816 |
| H | 1.070045 | 2.086483 | -2.422584 |
| C | 2.232386 | 0.180530 | -0.440066 |
| H | 1.415964 | -0.358687 | -0.951937 |
| H | 3.039915 | -0.528214 | -0.199942 |
| H | 1.793700 | 0.539635 | 0.505066 |
| Charge: | 0 |
| Multiplicity: | 1 |