| Title: | Mannich_S_second_TS63 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490165 |
| 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_TS63 | |||
| C | -3.691124 | -3.005567 | -0.135550 |
| H | -4.644059 | -4.751648 | 0.649702 |
| C | -4.745371 | -3.685846 | 0.421971 |
| C | -5.002993 | -0.917979 | -0.101717 |
| C | -3.852550 | -1.616619 | -0.426838 |
| C | -3.957426 | 1.296974 | 0.150707 |
| C | -5.012984 | 0.552516 | -0.349823 |
| C | -4.793764 | 3.330484 | -0.826903 |
| C | -3.809792 | 2.691471 | -0.111553 |
| H | -4.707868 | 4.402557 | -1.030412 |
| O | -2.984154 | 0.677841 | 0.869540 |
| O | -2.805577 | -0.954846 | -0.989751 |
| P | -1.787748 | -0.111854 | 0.021040 |
| O | -0.978438 | 0.817260 | -0.804198 |
| O | -1.192210 | -1.065354 | 1.026202 |
| H | 3.450107 | -2.329742 | 0.875432 |
| H | 1.163206 | 1.930569 | 4.016420 |
| C | 1.749734 | 1.240804 | 3.403715 |
| C | 3.236600 | -0.518367 | 1.850839 |
| C | 1.097048 | 0.270831 | 2.651309 |
| C | 3.142408 | 1.346250 | 3.385673 |
| C | 3.882863 | 0.451430 | 2.619265 |
| C | 1.831521 | -0.617098 | 1.847305 |
| H | 0.008344 | 0.188223 | 2.646431 |
| H | 3.649931 | 2.113124 | 3.974926 |
| H | 4.974206 | 0.507172 | 2.631040 |
| N | 3.944085 | -1.450611 | 1.050392 |
| C | 5.117994 | -1.221511 | 0.484907 |
| H | 5.607007 | -0.291618 | 0.782118 |
| C | 6.001277 | -2.292574 | 0.012167 |
| C | 7.799558 | -4.259878 | -0.847952 |
| C | 7.384089 | -2.050962 | 0.024150 |
| C | 5.528229 | -3.536105 | -0.430913 |
| C | 6.426119 | -4.507818 | -0.862413 |
| C | 8.278725 | -3.029239 | -0.398610 |
| H | 7.761689 | -1.085338 | 0.373118 |
| H | 4.460928 | -3.763544 | -0.457336 |
| H | 6.042779 | -5.469643 | -1.212654 |
| H | 9.353441 | -2.829633 | -0.378164 |
| H | 8.499163 | -5.029704 | -1.185627 |
| O | 1.286280 | -1.538668 | 1.064366 |
| H | 0.269907 | -1.416247 | 1.016897 |
| C | -2.537963 | 3.355768 | 0.272255 |
| C | 4.748485 | -0.249880 | -1.656562 |
| C | 4.116049 | 0.819885 | -1.044120 |
| O | 4.760070 | 1.806658 | -0.460358 |
| Si | 5.326513 | 3.406320 | -0.753434 |
| C | 4.275501 | 4.170813 | -2.097002 |
| C | 7.111680 | 3.268231 | -1.308681 |
| C | 5.207199 | 4.241218 | 0.905166 |
| O | 2.805533 | 0.787453 | -0.951437 |
| C | 2.067659 | 1.812509 | -0.294170 |
| H | 4.111449 | 3.464122 | -2.930724 |
| H | 4.783701 | 5.061077 | -2.510085 |
| H | 3.297381 | 4.497862 | -1.706576 |
| H | 7.204499 | 2.787643 | -2.297631 |
| H | 7.717547 | 2.692513 | -0.586727 |
| H | 7.554166 | 4.278778 | -1.383264 |
| H | 5.726571 | 3.646031 | 1.677006 |
| H | 5.684380 | 5.237169 | 0.865619 |
| H | 4.160728 | 4.388111 | 1.220583 |
| H | 2.443207 | 1.969441 | 0.729921 |
| H | 1.021972 | 1.466188 | -0.294418 |
| H | 2.140915 | 2.749776 | -0.869724 |
| C | -2.333313 | -3.586748 | -0.297856 |
| C | -1.662233 | -4.065893 | 0.834900 |
| C | -0.301665 | -4.339028 | 0.793540 |
| C | 0.372056 | -4.158880 | -0.410137 |
| C | -0.284920 | -3.777094 | -1.577675 |
| C | -1.640728 | -3.489827 | -1.512352 |
| H | -2.193497 | -4.120970 | 1.787975 |
| H | 0.249848 | -4.624588 | 1.689452 |
| N | 1.823440 | -4.280802 | -0.438232 |
| H | 0.277784 | -3.656080 | -2.503652 |
| H | -2.155331 | -3.119631 | -2.400842 |
| C | -1.784473 | 4.002580 | -0.715658 |
| C | -0.516736 | 4.496445 | -0.439119 |
| C | -0.004754 | 4.334117 | 0.844536 |
| C | -0.745016 | 3.735735 | 1.861481 |
| C | -2.013261 | 3.254082 | 1.569247 |
| H | -2.173679 | 4.059344 | -1.734936 |
| H | 0.089947 | 4.967909 | -1.212586 |
| N | 1.366405 | 4.762039 | 1.120097 |
| H | -0.315768 | 3.637663 | 2.858542 |
| H | -2.591690 | 2.755710 | 2.348695 |
| O | 2.378741 | -4.290395 | -1.518475 |
| O | 2.418063 | -4.342156 | 0.623909 |
| O | 1.817691 | 4.563489 | 2.228810 |
| O | 1.994069 | 5.278943 | 0.214429 |
| C | -5.956285 | -3.024164 | 0.759411 |
| C | -6.076847 | -1.619879 | 0.539479 |
| C | -7.027957 | -3.729756 | 1.372588 |
| C | -8.161794 | -3.074425 | 1.785182 |
| H | -6.925981 | -4.809153 | 1.522201 |
| H | -8.977414 | -3.627249 | 2.259659 |
| C | -7.249766 | -0.966472 | 1.012194 |
| C | -8.263392 | -1.673171 | 1.613982 |
| H | -7.338791 | 0.115810 | 0.899121 |
| H | -9.153437 | -1.146272 | 1.969651 |
| C | -6.000316 | 1.212133 | -1.153436 |
| C | -5.906311 | 2.621552 | -1.351840 |
| C | -7.055167 | 0.513063 | -1.805304 |
| C | -7.990257 | 1.180803 | -2.559250 |
| H | -7.114245 | -0.572807 | -1.708421 |
| H | -8.789761 | 0.619504 | -3.051196 |
| C | -6.897407 | 3.286120 | -2.125752 |
| C | -7.922984 | 2.586478 | -2.711894 |
| H | -6.819315 | 4.369893 | -2.257031 |
| H | -8.676710 | 3.107624 | -3.308778 |
| C | 3.873031 | -1.296006 | -2.293343 |
| H | 4.462224 | -2.188372 | -2.561581 |
| H | 3.058807 | -1.603425 | -1.615213 |
| H | 3.390281 | -0.922533 | -3.216386 |
| C | 6.153205 | -0.076833 | -2.169822 |
| H | 6.165055 | 0.490073 | -3.121764 |
| H | 6.798905 | 0.462587 | -1.457309 |
| H | 6.617353 | -1.056091 | -2.371587 |
| Charge: | 0 |
| Multiplicity: | 1 |