| Title: | Mannich_R_initial_TS350_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490396 |
| 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_R_initial_TS350_0 | |||
| C | 0.381075 | 3.155664 | -0.408126 |
| H | 0.006385 | 4.778278 | 0.939836 |
| C | 0.716956 | 4.012722 | 0.618477 |
| C | 2.620688 | 2.127237 | -0.222388 |
| C | 1.378914 | 2.221114 | -0.830439 |
| C | 3.151173 | -0.237653 | -0.705841 |
| C | 3.577070 | 1.077045 | -0.673269 |
| C | 5.350336 | -1.056139 | -1.236231 |
| C | 4.033350 | -1.325363 | -0.964349 |
| H | 6.046388 | -1.878821 | -1.425486 |
| O | 1.846019 | -0.533840 | -0.441815 |
| O | 1.106006 | 1.389518 | -1.873496 |
| P | 0.704742 | -0.190883 | -1.608912 |
| O | 0.898200 | -0.946819 | -2.861325 |
| O | -0.585640 | -0.247172 | -0.812160 |
| H | -1.729187 | 0.407662 | 0.294880 |
| H | -7.165306 | 0.886369 | -1.789425 |
| C | -6.232402 | 0.795307 | -1.227564 |
| C | -3.809530 | 0.595406 | 0.166645 |
| C | -5.149682 | 0.137743 | -1.792399 |
| C | -6.111478 | 1.373781 | 0.037829 |
| C | -4.903361 | 1.278486 | 0.713488 |
| C | -3.924339 | 0.019393 | -1.117147 |
| H | -5.211386 | -0.302269 | -2.790428 |
| H | -6.943480 | 1.926801 | 0.479245 |
| H | -4.796760 | 1.772994 | 1.682596 |
| N | -2.580767 | 0.526655 | 0.866804 |
| C | -2.445120 | 0.502612 | 2.192526 |
| H | -3.336918 | 0.766576 | 2.764595 |
| C | -1.162111 | 0.865068 | 2.824444 |
| C | 1.229298 | 1.593460 | 4.093474 |
| C | -1.184013 | 1.517543 | 4.065276 |
| C | 0.073920 | 0.587607 | 2.224479 |
| C | 1.258186 | 0.935509 | 2.863866 |
| C | 0.003981 | 1.890083 | 4.690471 |
| H | -2.141874 | 1.745758 | 4.542860 |
| H | 0.123184 | 0.099532 | 1.250115 |
| H | 2.211207 | 0.697814 | 2.386238 |
| H | -0.028482 | 2.412266 | 5.650600 |
| H | 2.164833 | 1.883876 | 4.579396 |
| O | -2.964802 | -0.674888 | -1.735402 |
| H | -2.037597 | -0.546402 | -1.388347 |
| C | 3.459772 | -2.698094 | -0.880175 |
| C | -2.849592 | -1.545340 | 2.979522 |
| C | -1.924762 | -2.113883 | 2.107188 |
| O | -2.193695 | -2.319174 | 0.853723 |
| Si | -2.552406 | -3.691806 | -0.157271 |
| C | -1.423490 | -3.582142 | -1.629165 |
| C | -4.361480 | -3.578862 | -0.594763 |
| C | -2.240500 | -5.203596 | 0.906281 |
| O | -0.693123 | -2.320475 | 2.532571 |
| C | 0.341042 | -2.683676 | 1.623846 |
| H | -1.775741 | -2.823380 | -2.346731 |
| H | -1.380897 | -4.561690 | -2.139454 |
| H | -0.396236 | -3.304822 | -1.342361 |
| H | -5.007582 | -3.699133 | 0.291728 |
| H | -4.616942 | -4.381461 | -1.310921 |
| H | -4.591398 | -2.612915 | -1.073534 |
| H | -2.594590 | -6.100737 | 0.366141 |
| H | -2.803458 | -5.147631 | 1.855853 |
| H | -1.178292 | -5.381022 | 1.145894 |
| H | 0.238912 | -2.150766 | 0.668622 |
| H | 0.331969 | -3.773669 | 1.463145 |
| H | 1.282291 | -2.393691 | 2.108562 |
| C | -0.984435 | 3.207911 | -1.002758 |
| C | -2.066487 | 3.599717 | -0.194128 |
| C | -3.350583 | 3.724576 | -0.707483 |
| C | -3.570652 | 3.403185 | -2.040978 |
| C | -2.534778 | 2.982377 | -2.866189 |
| C | -1.245499 | 2.903920 | -2.350242 |
| H | -1.908669 | 3.792685 | 0.869545 |
| H | -4.187531 | 4.039510 | -0.084885 |
| N | -4.932098 | 3.502353 | -2.583966 |
| H | -2.741860 | 2.729128 | -3.906443 |
| H | -0.432313 | 2.599650 | -3.007521 |
| C | 2.690882 | -3.205666 | -1.933873 |
| C | 1.997831 | -4.401885 | -1.785243 |
| C | 2.070408 | -5.071144 | -0.568261 |
| C | 2.878396 | -4.624645 | 0.473694 |
| C | 3.581086 | -3.436597 | 0.304172 |
| H | 2.564620 | -2.618370 | -2.844841 |
| H | 1.362676 | -4.788647 | -2.582507 |
| N | 1.200948 | -6.233420 | -0.344787 |
| H | 2.918608 | -5.184895 | 1.408644 |
| H | 4.194627 | -3.047110 | 1.121351 |
| O | -5.775753 | 4.030888 | -1.891115 |
| O | -5.130303 | 3.052983 | -3.691397 |
| O | 0.615548 | -6.698163 | -1.297386 |
| O | 1.093275 | -6.639224 | 0.796136 |
| C | 1.952404 | 3.933056 | 1.304261 |
| C | 2.912224 | 2.962119 | 0.906261 |
| C | 2.219447 | 4.769902 | 2.422790 |
| C | 3.374995 | 4.627572 | 3.149062 |
| H | 1.474143 | 5.519366 | 2.705935 |
| H | 3.568274 | 5.269681 | 4.012828 |
| C | 4.090446 | 2.824181 | 1.693792 |
| H | 4.821920 | 2.056305 | 1.436519 |
| C | 4.312608 | 3.631294 | 2.783992 |
| H | 5.223592 | 3.501492 | 3.375292 |
| C | 4.930747 | 1.362612 | -1.053052 |
| C | 5.823023 | 0.282739 | -1.317935 |
| C | 5.415949 | 2.691328 | -1.204340 |
| C | 6.720050 | 2.932004 | -1.564975 |
| H | 4.733548 | 3.528424 | -1.040913 |
| H | 7.068490 | 3.961871 | -1.683045 |
| C | 7.169509 | 0.564024 | -1.677031 |
| C | 7.613258 | 1.858374 | -1.794225 |
| H | 7.846321 | -0.273819 | -1.870549 |
| H | 8.649657 | 2.062323 | -2.077119 |
| C | -2.516902 | -1.464880 | 4.446613 |
| H | -2.812465 | -2.397256 | 4.964951 |
| H | -1.443828 | -1.301633 | 4.622889 |
| H | -3.076386 | -0.640353 | 4.924421 |
| C | -4.316165 | -1.665546 | 2.636636 |
| H | -4.903671 | -0.876985 | 3.139316 |
| H | -4.504410 | -1.585956 | 1.555923 |
| H | -4.720519 | -2.635449 | 2.986745 |
| Charge: | 0 |
| Multiplicity: | 1 |