| Title: | Mannich_R_initial_TS132_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490305 |
| 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_TS132_0 | |||
| C | -0.267336 | -3.666329 | -0.041605 |
| H | 0.059142 | -5.274735 | 1.336421 |
| C | -0.627819 | -4.493178 | 0.998814 |
| C | -2.475164 | -2.571586 | 0.082833 |
| C | -1.219381 | -2.696203 | -0.483333 |
| C | -3.088700 | -0.264831 | -0.607791 |
| C | -3.449246 | -1.594957 | -0.483008 |
| C | -5.307884 | 0.366700 | -1.279597 |
| C | -4.022520 | 0.749091 | -0.976367 |
| H | -6.042429 | 1.127688 | -1.560589 |
| O | -1.823352 | 0.115445 | -0.293584 |
| O | -0.876576 | -1.878987 | -1.514762 |
| P | -0.526741 | -0.287994 | -1.244255 |
| O | -0.503947 | 0.404248 | -2.550000 |
| O | 0.628777 | -0.169674 | -0.258199 |
| H | 1.432777 | 1.419301 | -0.332664 |
| H | -1.627695 | 5.724448 | 2.177474 |
| C | -0.928971 | 5.035620 | 1.695393 |
| C | 0.837194 | 3.260289 | 0.452087 |
| C | -1.013353 | 3.671363 | 1.952362 |
| C | 0.019179 | 5.520480 | 0.792959 |
| C | 0.879115 | 4.627298 | 0.162760 |
| C | -0.136014 | 2.766220 | 1.345901 |
| H | -1.760805 | 3.267137 | 2.639333 |
| H | 0.063498 | 6.585082 | 0.551914 |
| H | 1.599510 | 4.993071 | -0.574511 |
| N | 1.775465 | 2.369222 | -0.119299 |
| C | 3.094996 | 2.606329 | -0.219614 |
| H | 3.381700 | 3.656331 | -0.102863 |
| C | 3.888798 | 1.849960 | -1.220031 |
| C | 5.468155 | 0.455451 | -3.075279 |
| C | 5.091027 | 2.396022 | -1.690542 |
| C | 3.465358 | 0.611751 | -1.725749 |
| C | 4.254173 | -0.077537 | -2.642075 |
| C | 5.878378 | 1.703518 | -2.607254 |
| H | 5.413419 | 3.380106 | -1.339827 |
| H | 2.513898 | 0.172121 | -1.412726 |
| H | 3.914631 | -1.041731 | -3.029036 |
| H | 6.814517 | 2.144070 | -2.960905 |
| H | 6.083612 | -0.099712 | -3.788377 |
| O | -0.209170 | 1.477229 | 1.717381 |
| H | 0.126399 | 0.842612 | 1.034073 |
| C | -3.634153 | 2.185804 | -0.964550 |
| C | 4.047831 | 2.283478 | 1.648129 |
| C | 3.716253 | 0.920847 | 1.669909 |
| O | 2.550464 | 0.494010 | 2.031884 |
| Si | 1.813042 | -0.272188 | 3.415708 |
| C | 3.200077 | -1.236994 | 4.241457 |
| C | 0.495234 | -1.404623 | 2.752598 |
| C | 1.210398 | 1.057204 | 4.575238 |
| O | 4.566192 | 0.065535 | 1.147758 |
| C | 4.150309 | -1.252465 | 0.806483 |
| H | 2.892793 | -1.506975 | 5.268440 |
| H | 4.127894 | -0.642295 | 4.324517 |
| H | 3.437999 | -2.176605 | 3.714115 |
| H | 0.845757 | -1.912009 | 1.838321 |
| H | -0.427281 | -0.861280 | 2.492182 |
| H | 0.244540 | -2.172814 | 3.506890 |
| H | 0.713483 | 0.582136 | 5.441458 |
| H | 0.476437 | 1.706723 | 4.072159 |
| H | 2.039325 | 1.676009 | 4.959786 |
| H | 4.243179 | -1.910193 | 1.684816 |
| H | 4.841283 | -1.589888 | 0.022941 |
| H | 3.114507 | -1.258256 | 0.434557 |
| C | 1.087672 | -3.744477 | -0.645134 |
| C | 2.195827 | -4.025414 | 0.171578 |
| C | 3.485597 | -4.054656 | -0.343725 |
| C | 3.672497 | -3.772869 | -1.692342 |
| C | 2.596067 | -3.541325 | -2.542902 |
| C | 1.310383 | -3.534686 | -2.017201 |
| H | 2.051893 | -4.189355 | 1.242635 |
| H | 4.349581 | -4.252491 | 0.291771 |
| N | 5.040193 | -3.670047 | -2.216978 |
| H | 2.771019 | -3.356689 | -3.603592 |
| H | 0.469042 | -3.339903 | -2.681012 |
| C | -2.542314 | 2.658504 | -1.707475 |
| C | -2.207023 | 4.007369 | -1.684402 |
| C | -2.964331 | 4.878923 | -0.909417 |
| C | -4.052840 | 4.441710 | -0.163108 |
| C | -4.384580 | 3.092082 | -0.201121 |
| H | -1.939921 | 1.968020 | -2.304951 |
| H | -1.358463 | 4.386163 | -2.254621 |
| N | -2.589433 | 6.296240 | -0.855047 |
| H | -4.616324 | 5.152789 | 0.441863 |
| H | -5.229419 | 2.728082 | 0.390233 |
| O | 5.954636 | -3.774464 | -1.425561 |
| O | 5.175861 | -3.463683 | -3.403705 |
| O | -1.753052 | 6.691362 | -1.638588 |
| O | -3.129364 | 6.991557 | -0.018900 |
| C | -1.866045 | -4.353119 | 1.673198 |
| C | -2.793085 | -3.364271 | 1.236101 |
| C | -2.182599 | -5.163315 | 2.798916 |
| C | -3.354541 | -4.981172 | 3.489875 |
| H | -1.466746 | -5.929858 | 3.111761 |
| H | -3.586922 | -5.604762 | 4.357582 |
| C | -3.987986 | -3.185833 | 1.988352 |
| H | -4.692224 | -2.405572 | 1.694132 |
| C | -4.258695 | -3.970215 | 3.083764 |
| H | -5.180590 | -3.808928 | 3.649519 |
| C | -4.762836 | -1.996862 | -0.898290 |
| C | -5.700643 | -0.997463 | -1.285937 |
| C | -5.165565 | -3.359853 | -0.967848 |
| C | -6.434782 | -3.704003 | -1.367730 |
| H | -4.448878 | -4.143070 | -0.712004 |
| H | -6.718153 | -4.759022 | -1.420745 |
| C | -7.009616 | -1.383464 | -1.684772 |
| C | -7.374744 | -2.706652 | -1.720924 |
| H | -7.720589 | -0.603298 | -1.973598 |
| H | -8.382579 | -2.992970 | -2.034104 |
| C | 5.497818 | 2.656767 | 1.452042 |
| H | 6.033818 | 2.620973 | 2.419252 |
| H | 6.015418 | 1.986340 | 0.751668 |
| H | 5.580150 | 3.692965 | 1.078651 |
| C | 3.274175 | 3.210058 | 2.558711 |
| H | 3.293156 | 4.243921 | 2.173559 |
| H | 2.221803 | 2.914882 | 2.667017 |
| H | 3.733356 | 3.231651 | 3.565747 |
| Charge: | 0 |
| Multiplicity: | 1 |