| Title: | Mannich_S_second_TS85 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490176 |
| 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_second_TS85 | |||
| C | 2.564687 | -2.810824 | -0.963823 |
| H | 3.675612 | -4.422918 | -1.817700 |
| C | 3.704565 | -3.383209 | -1.477051 |
| C | 3.792790 | -0.712378 | -0.586731 |
| C | 2.621706 | -1.454495 | -0.514451 |
| C | 2.866931 | 1.571942 | -0.478400 |
| C | 3.822164 | 0.675439 | -0.044073 |
| C | 3.774755 | 3.359216 | 0.846824 |
| C | 2.817292 | 2.929012 | -0.039407 |
| H | 3.771787 | 4.398970 | 1.188826 |
| O | 1.890551 | 1.132884 | -1.321814 |
| O | 1.508287 | -0.928281 | 0.058840 |
| P | 0.633408 | 0.342263 | -0.594423 |
| O | 0.114689 | 1.108207 | 0.580473 |
| O | -0.268860 | -0.154886 | -1.678494 |
| H | -1.952090 | -0.133158 | -1.258014 |
| H | -5.940664 | 1.943574 | -5.030190 |
| C | -5.330321 | 1.494077 | -4.242091 |
| C | -3.759129 | 0.376817 | -2.207882 |
| C | -4.215385 | 2.177112 | -3.764939 |
| C | -5.656016 | 0.240701 | -3.725780 |
| C | -4.862906 | -0.310444 | -2.723152 |
| C | -3.416122 | 1.629769 | -2.754536 |
| H | -3.954238 | 3.161410 | -4.165352 |
| H | -6.514111 | -0.315685 | -4.110872 |
| H | -5.092780 | -1.307400 | -2.336497 |
| N | -2.991182 | -0.181653 | -1.155085 |
| C | -3.568538 | -0.741374 | -0.080390 |
| H | -4.641382 | -0.911626 | -0.197684 |
| C | -2.896986 | -1.817248 | 0.690412 |
| C | -1.736928 | -3.916433 | 2.137820 |
| C | -3.643283 | -2.961866 | 1.006656 |
| C | -1.568762 | -1.733035 | 1.117620 |
| C | -0.990320 | -2.779137 | 1.830573 |
| C | -3.068122 | -4.005478 | 1.727293 |
| H | -4.682151 | -3.045010 | 0.673927 |
| H | -0.999019 | -0.821694 | 0.938642 |
| H | 0.057419 | -2.700242 | 2.130879 |
| H | -3.652209 | -4.903793 | 1.944577 |
| H | -1.278686 | -4.745656 | 2.684141 |
| O | -2.341916 | 2.267787 | -2.265373 |
| H | -2.333818 | 3.198147 | -2.560852 |
| C | 1.681775 | 3.776086 | -0.479609 |
| C | -4.033136 | 0.857241 | 1.280645 |
| C | -3.606524 | 0.243330 | 2.465845 |
| O | -2.417239 | 0.337393 | 2.950824 |
| Si | -1.154838 | 1.170660 | 3.798235 |
| C | 0.313404 | 0.039633 | 3.679837 |
| C | -1.809547 | 1.315280 | 5.552236 |
| C | -0.836835 | 2.848345 | 3.062441 |
| O | -4.430185 | -0.596208 | 3.066667 |
| C | -3.946634 | -1.428815 | 4.110578 |
| H | 0.073698 | -0.977958 | 4.032885 |
| H | 1.140910 | 0.433568 | 4.297888 |
| H | 0.657346 | -0.003153 | 2.631537 |
| H | -1.111133 | 1.912844 | 6.166290 |
| H | -1.914945 | 0.328604 | 6.036201 |
| H | -2.790514 | 1.823204 | 5.579631 |
| H | -1.717732 | 3.511552 | 3.093801 |
| H | -0.025289 | 3.329412 | 3.640785 |
| H | -0.495840 | 2.716651 | 2.021442 |
| H | -4.753947 | -2.144839 | 4.313030 |
| H | -3.741603 | -0.833318 | 5.014906 |
| H | -3.038912 | -1.967300 | 3.795569 |
| C | 1.307597 | -3.604714 | -0.888639 |
| C | 0.140886 | -3.162646 | -1.526227 |
| C | -1.022462 | -3.921500 | -1.479707 |
| C | -1.012830 | -5.127015 | -0.788358 |
| C | 0.133606 | -5.603414 | -0.159636 |
| C | 1.292160 | -4.836842 | -0.218090 |
| H | 0.124388 | -2.196162 | -2.034973 |
| H | -1.940066 | -3.573595 | -1.955088 |
| N | -2.259985 | -5.891371 | -0.670580 |
| H | 0.101636 | -6.551192 | 0.378726 |
| H | 2.198451 | -5.189413 | 0.282444 |
| C | 0.938380 | 4.499467 | 0.461904 |
| C | -0.236933 | 5.148007 | 0.100820 |
| C | -0.664884 | 5.052999 | -1.218877 |
| C | 0.089348 | 4.407720 | -2.195330 |
| C | 1.268844 | 3.784943 | -1.820933 |
| H | 1.247636 | 4.494870 | 1.509511 |
| H | -0.847624 | 5.673405 | 0.836562 |
| N | -1.968778 | 5.598296 | -1.583394 |
| H | -0.254513 | 4.377076 | -3.230170 |
| H | 1.852489 | 3.253917 | -2.573265 |
| O | -2.263654 | -6.853821 | 0.069493 |
| O | -3.222206 | -5.507667 | -1.300414 |
| O | -2.532331 | 5.101697 | -2.551302 |
| O | -2.432359 | 6.489008 | -0.915281 |
| C | 4.903391 | -2.644374 | -1.643665 |
| C | 4.943692 | -1.283626 | -1.227222 |
| C | 6.047746 | -3.227963 | -2.253379 |
| C | 7.184387 | -2.489494 | -2.470845 |
| H | 6.000304 | -4.277846 | -2.558710 |
| H | 8.057923 | -2.945648 | -2.944878 |
| C | 6.126641 | -0.538030 | -1.496096 |
| C | 7.214139 | -1.124366 | -2.098132 |
| H | 6.164830 | 0.520162 | -1.230869 |
| H | 8.108186 | -0.527060 | -2.298562 |
| C | 4.771563 | 1.111000 | 0.940787 |
| C | 4.759215 | 2.473693 | 1.360986 |
| C | 5.705944 | 0.228775 | 1.551507 |
| C | 6.602260 | 0.683005 | 2.489355 |
| H | 5.702525 | -0.826527 | 1.271755 |
| H | 7.308160 | -0.016160 | 2.946548 |
| C | 5.710007 | 2.917103 | 2.321172 |
| C | 6.616863 | 2.045500 | 2.871910 |
| H | 5.698241 | 3.969114 | 2.622890 |
| H | 7.340495 | 2.396844 | 3.612754 |
| C | -5.526425 | 0.965598 | 1.046259 |
| H | -6.065767 | 0.056229 | 1.355759 |
| H | -5.952184 | 1.816492 | 1.611364 |
| H | -5.730847 | 1.149558 | -0.022534 |
| C | -3.198618 | 2.004424 | 0.772089 |
| H | -3.287186 | 2.881869 | 1.440163 |
| H | -2.131870 | 1.744412 | 0.666683 |
| H | -3.553429 | 2.317177 | -0.218853 |
| Charge: | 0 |
| Multiplicity: | 1 |