| Title: | Mannich_S_initial_TS378_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490087 |
| 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_TS378_0 | |||
| C | -3.637586 | -3.018173 | 0.009853 |
| H | -4.581844 | -4.689796 | 0.953134 |
| C | -4.683529 | -3.645863 | 0.640199 |
| C | -4.940042 | -0.924187 | -0.094157 |
| C | -3.803732 | -1.657694 | -0.390952 |
| C | -3.870186 | 1.290500 | 0.025569 |
| C | -4.936393 | 0.531512 | -0.426763 |
| C | -4.705760 | 3.292560 | -1.009130 |
| C | -3.723722 | 2.677427 | -0.271533 |
| H | -4.623332 | 4.358510 | -1.243730 |
| O | -2.876935 | 0.690332 | 0.733193 |
| O | -2.771149 | -1.053525 | -1.035931 |
| P | -1.722684 | -0.119072 | -0.148938 |
| O | -1.009199 | 0.768675 | -1.098688 |
| O | -1.036453 | -0.981177 | 0.878266 |
| H | 3.568904 | -2.405902 | 1.022523 |
| H | 1.316909 | 2.076923 | 3.928770 |
| C | 1.888078 | 1.321821 | 3.382270 |
| C | 3.339676 | -0.571349 | 1.957752 |
| C | 1.213895 | 0.331427 | 2.673413 |
| C | 3.283513 | 1.356497 | 3.411411 |
| C | 4.005982 | 0.400060 | 2.704736 |
| C | 1.933825 | -0.631952 | 1.952461 |
| H | 0.122562 | 0.296283 | 2.636534 |
| H | 3.806015 | 2.127479 | 3.982262 |
| H | 5.099483 | 0.408453 | 2.731717 |
| N | 4.037086 | -1.507596 | 1.155291 |
| C | 5.071686 | -1.177831 | 0.375255 |
| H | 5.553716 | -0.231210 | 0.629235 |
| C | 5.970378 | -2.200531 | -0.182999 |
| C | 7.764838 | -4.047107 | -1.283976 |
| C | 7.294306 | -1.829746 | -0.460680 |
| C | 5.555654 | -3.512029 | -0.454004 |
| C | 6.450179 | -4.424340 | -1.007516 |
| C | 8.188059 | -2.747415 | -1.003808 |
| H | 7.622704 | -0.807037 | -0.252001 |
| H | 4.535710 | -3.844628 | -0.246970 |
| H | 6.110595 | -5.440820 | -1.222655 |
| H | 9.218329 | -2.446412 | -1.212057 |
| H | 8.462995 | -4.769330 | -1.716521 |
| O | 1.366712 | -1.585655 | 1.213109 |
| H | 0.367371 | -1.403342 | 1.074518 |
| C | -2.471307 | 3.360510 | 0.147606 |
| C | 4.231370 | -0.381613 | -1.554375 |
| C | 4.125378 | 0.908602 | -1.015327 |
| O | 5.201479 | 1.654108 | -0.932978 |
| Si | 5.223497 | 3.379843 | -0.624343 |
| C | 4.799379 | 3.706805 | 1.158621 |
| C | 4.064418 | 4.176084 | -1.853391 |
| C | 7.010361 | 3.782452 | -1.002502 |
| O | 3.083957 | 1.493389 | -0.471037 |
| C | 1.709637 | 1.241744 | -0.795820 |
| H | 4.686322 | 4.792209 | 1.328529 |
| H | 5.584519 | 3.326032 | 1.835765 |
| H | 3.845304 | 3.233174 | 1.439509 |
| H | 4.260315 | 3.809540 | -2.876946 |
| H | 4.210631 | 5.271018 | -1.847612 |
| H | 3.009078 | 3.990264 | -1.598102 |
| H | 7.694351 | 3.217317 | -0.344990 |
| H | 7.264757 | 3.542116 | -2.049584 |
| H | 7.204678 | 4.858449 | -0.843359 |
| H | 1.584836 | 1.091773 | -1.876138 |
| H | 1.162581 | 2.137143 | -0.479022 |
| H | 1.328558 | 0.380372 | -0.242647 |
| C | -2.282818 | -3.616264 | -0.127193 |
| C | -1.593158 | -4.005070 | 1.029103 |
| C | -0.238394 | -4.308248 | 0.984806 |
| C | 0.412827 | -4.249687 | -0.243093 |
| C | -0.263100 | -3.953451 | -1.425004 |
| C | -1.611847 | -3.632948 | -1.357913 |
| H | -2.105318 | -3.972193 | 1.993713 |
| H | 0.326312 | -4.528739 | 1.890841 |
| N | 1.859850 | -4.426888 | -0.293653 |
| H | 0.279257 | -3.931133 | -2.370729 |
| H | -2.139160 | -3.333813 | -2.265537 |
| C | -1.667031 | 3.993365 | -0.808430 |
| C | -0.429331 | 4.525177 | -0.463619 |
| C | 0.003494 | 4.410430 | 0.854258 |
| C | -0.786466 | 3.817050 | 1.835709 |
| C | -2.023024 | 3.299128 | 1.475687 |
| H | -1.993199 | 4.017922 | -1.850902 |
| H | 0.214109 | 4.995485 | -1.208064 |
| N | 1.339533 | 4.897567 | 1.216110 |
| H | -0.421534 | 3.755351 | 2.861031 |
| H | -2.639209 | 2.807961 | 2.230797 |
| O | 2.382738 | -4.574187 | -1.379535 |
| O | 2.480926 | -4.397622 | 0.754764 |
| O | 1.703237 | 4.761747 | 2.364712 |
| O | 2.014626 | 5.403151 | 0.340765 |
| C | -5.886879 | -2.953382 | 0.941960 |
| C | -6.006022 | -1.568964 | 0.616793 |
| C | -6.951031 | -3.604872 | 1.624133 |
| C | -8.076082 | -2.914914 | 2.002835 |
| H | -6.850347 | -4.670115 | 1.854316 |
| H | -8.886049 | -3.426157 | 2.530587 |
| C | -7.168942 | -0.876150 | 1.057086 |
| C | -8.175387 | -1.530441 | 1.726563 |
| H | -7.256697 | 0.194789 | 0.864122 |
| H | -9.057974 | -0.973833 | 2.054467 |
| C | -5.926569 | 1.166376 | -1.246184 |
| C | -5.820264 | 2.565194 | -1.507169 |
| C | -6.994974 | 0.449145 | -1.853892 |
| C | -7.929416 | 1.090946 | -2.630979 |
| H | -7.064168 | -0.630236 | -1.703138 |
| H | -8.739772 | 0.516564 | -3.088873 |
| C | -6.810519 | 3.202506 | -2.304444 |
| C | -7.847416 | 2.486855 | -2.850479 |
| H | -6.723837 | 4.278383 | -2.485634 |
| H | -8.600103 | 2.987813 | -3.465668 |
| C | 3.049910 | -1.305440 | -1.719385 |
| H | 3.422879 | -2.332594 | -1.876715 |
| H | 2.381074 | -1.328904 | -0.846831 |
| H | 2.442900 | -1.053627 | -2.607824 |
| C | 5.320427 | -0.569641 | -2.590990 |
| H | 4.967732 | -0.203360 | -3.574562 |
| H | 6.243574 | -0.027615 | -2.340643 |
| H | 5.564538 | -1.637770 | -2.708516 |
| Charge: | 0 |
| Multiplicity: | 1 |