| Title: | Mannich_S_initial_TS17_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489932 |
| 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_TS17_0 | |||
| C | 1.720420 | 3.116010 | -0.260394 |
| H | 1.961866 | 5.076611 | 0.562736 |
| C | 2.413263 | 4.089791 | 0.423171 |
| C | 3.628056 | 1.582016 | 0.022483 |
| C | 2.358872 | 1.855640 | -0.457366 |
| C | 3.485523 | -0.880693 | 0.117416 |
| C | 4.212019 | 0.238096 | -0.245023 |
| C | 5.164582 | -2.373563 | -0.739940 |
| C | 3.943829 | -2.205470 | -0.133084 |
| H | 5.537896 | -3.384067 | -0.932980 |
| O | 2.259503 | -0.724315 | 0.699719 |
| O | 1.682974 | 0.884091 | -1.135082 |
| P | 0.987574 | -0.353803 | -0.287432 |
| O | 0.659368 | -1.436079 | -1.248186 |
| O | -0.065798 | 0.222810 | 0.637120 |
| H | -1.695412 | 0.851859 | 0.549619 |
| H | -2.966553 | 3.921008 | 5.372383 |
| C | -2.892424 | 3.384855 | 4.422068 |
| C | -2.687973 | 1.987334 | 2.002533 |
| C | -1.935934 | 2.389562 | 4.264789 |
| C | -3.746010 | 3.701978 | 3.364049 |
| C | -3.632734 | 3.007694 | 2.164456 |
| C | -1.810696 | 1.672406 | 3.066126 |
| H | -1.254936 | 2.120479 | 5.075854 |
| H | -4.492502 | 4.493960 | 3.464493 |
| H | -4.278588 | 3.282413 | 1.326601 |
| N | -2.617447 | 1.250427 | 0.793897 |
| C | -3.656040 | 1.029068 | -0.017440 |
| H | -4.520634 | 1.678010 | 0.123704 |
| C | -3.414270 | 0.619166 | -1.414046 |
| C | -2.946137 | -0.013982 | -4.101792 |
| C | -4.331925 | 1.001624 | -2.401747 |
| C | -2.280165 | -0.115127 | -1.784704 |
| C | -2.041564 | -0.423489 | -3.119336 |
| C | -4.094153 | 0.693168 | -3.739445 |
| H | -5.218324 | 1.581270 | -2.127143 |
| H | -1.561547 | -0.458597 | -1.041651 |
| H | -1.133274 | -0.978571 | -3.368825 |
| H | -4.801913 | 1.025954 | -4.503019 |
| H | -2.755915 | -0.243844 | -5.154303 |
| O | -0.913018 | 0.681289 | 3.036984 |
| H | -0.521107 | 0.487420 | 2.142486 |
| C | 3.059585 | -3.351277 | 0.197325 |
| C | -4.904206 | -0.533283 | 0.941857 |
| C | -4.644726 | -1.497053 | -0.035316 |
| O | -3.585754 | -2.225537 | -0.076399 |
| Si | -2.518564 | -3.474609 | 0.493742 |
| C | -1.563914 | -3.915826 | -1.040982 |
| C | -3.635549 | -4.850595 | 1.087284 |
| C | -1.451399 | -2.789138 | 1.850056 |
| O | -5.476505 | -1.597731 | -1.056057 |
| C | -5.131292 | -2.422329 | -2.159669 |
| H | -2.224813 | -3.915930 | -1.925780 |
| H | -1.134788 | -4.929101 | -0.950884 |
| H | -0.742834 | -3.192298 | -1.208043 |
| H | -4.291596 | -5.227004 | 0.282673 |
| H | -4.268170 | -4.528427 | 1.933357 |
| H | -3.008976 | -5.692446 | 1.436260 |
| H | -0.974362 | -1.841795 | 1.546548 |
| H | -2.003452 | -2.623414 | 2.789335 |
| H | -0.652542 | -3.521396 | 2.056620 |
| H | -5.080154 | -3.479963 | -1.851918 |
| H | -4.169683 | -2.112076 | -2.597034 |
| H | -5.938417 | -2.285442 | -2.891135 |
| C | 0.336665 | 3.364811 | -0.740342 |
| C | -0.569634 | 4.036085 | 0.093433 |
| C | -1.872310 | 4.287525 | -0.318495 |
| C | -2.266743 | 3.858818 | -1.579662 |
| C | -1.390413 | 3.207270 | -2.442926 |
| C | -0.093620 | 2.956981 | -2.014620 |
| H | -0.264905 | 4.334260 | 1.099743 |
| H | -2.580909 | 4.790433 | 0.339296 |
| N | -3.656751 | 4.048131 | -1.991733 |
| H | -1.737904 | 2.877735 | -3.423644 |
| H | 0.592948 | 2.425235 | -2.674085 |
| C | 2.635942 | -4.212701 | -0.821326 |
| C | 1.728658 | -5.231990 | -0.559405 |
| C | 1.245346 | -5.375052 | 0.736848 |
| C | 1.685793 | -4.565978 | 1.781708 |
| C | 2.591963 | -3.552110 | 1.503093 |
| H | 2.980357 | -4.043614 | -1.844247 |
| H | 1.362259 | -5.885403 | -1.351612 |
| N | 0.183522 | -6.352734 | 0.993927 |
| H | 1.301673 | -4.722465 | 2.790318 |
| H | 2.921917 | -2.887366 | 2.304240 |
| O | -3.904271 | 4.058982 | -3.176070 |
| O | -4.495010 | 4.159742 | -1.113948 |
| O | -0.381308 | -6.301032 | 2.069491 |
| O | -0.099210 | -7.133474 | 0.110304 |
| C | 3.698179 | 3.851212 | 0.973004 |
| C | 4.307093 | 2.575277 | 0.800985 |
| C | 4.373573 | 4.853957 | 1.722288 |
| C | 5.588966 | 4.597586 | 2.306526 |
| H | 3.898716 | 5.833423 | 1.835134 |
| H | 6.097687 | 5.373263 | 2.885569 |
| C | 5.553921 | 2.332718 | 1.442876 |
| C | 6.176447 | 3.316280 | 2.173304 |
| H | 6.015457 | 1.346798 | 1.358684 |
| H | 7.132104 | 3.105067 | 2.661361 |
| C | 5.458056 | 0.059053 | -0.933226 |
| C | 5.946083 | -1.262319 | -1.151858 |
| C | 6.214812 | 1.147775 | -1.450869 |
| C | 7.406669 | 0.936699 | -2.101742 |
| H | 5.835523 | 2.164875 | -1.335417 |
| H | 7.967883 | 1.789971 | -2.492963 |
| C | 7.189102 | -1.448103 | -1.817158 |
| C | 7.910204 | -0.374418 | -2.277523 |
| H | 7.556264 | -2.468227 | -1.965942 |
| H | 8.862864 | -0.528800 | -2.791737 |
| C | -6.259785 | 0.133720 | 0.934448 |
| H | -6.236633 | 1.047295 | 1.552990 |
| H | -6.578252 | 0.409145 | -0.084042 |
| H | -7.040084 | -0.528182 | 1.355503 |
| C | -4.220791 | -0.714993 | 2.273997 |
| H | -4.498739 | -1.677836 | 2.744005 |
| H | -3.123007 | -0.692381 | 2.186199 |
| H | -4.508814 | 0.089257 | 2.968520 |
| Charge: | 0 |
| Multiplicity: | 1 |