| Title: | Mannich_S_initial_TS370_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490082 |
| 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_TS370_0 | |||
| C | -2.886312 | -3.355735 | 0.022961 |
| H | -3.506475 | -5.220198 | 0.866854 |
| C | -3.803700 | -4.202855 | 0.593586 |
| C | -4.564727 | -1.556725 | -0.047798 |
| C | -3.297040 | -2.035558 | -0.328978 |
| C | -3.987829 | 0.829431 | 0.166221 |
| C | -4.855126 | -0.124595 | -0.340022 |
| C | -5.262344 | 2.632596 | -0.786536 |
| C | -4.167726 | 2.226235 | -0.060212 |
| H | -5.434317 | 3.700101 | -0.956137 |
| O | -2.901223 | 0.431844 | 0.881891 |
| O | -2.383113 | -1.215001 | -0.913093 |
| P | -1.575641 | -0.114364 | 0.041059 |
| O | -1.015604 | 0.925621 | -0.859718 |
| O | -0.760063 | -0.859781 | 1.063709 |
| H | 4.024583 | -1.593625 | 1.168430 |
| H | 1.212225 | 3.077855 | 3.166554 |
| C | 1.878078 | 2.302986 | 2.777565 |
| C | 3.574551 | 0.356525 | 1.721826 |
| C | 1.357648 | 1.079283 | 2.372223 |
| C | 3.248847 | 2.554355 | 2.685091 |
| C | 4.091621 | 1.574362 | 2.171931 |
| C | 2.197244 | 0.087441 | 1.840452 |
| H | 0.288414 | 0.867467 | 2.435799 |
| H | 3.659599 | 3.508495 | 3.024275 |
| H | 5.166887 | 1.764841 | 2.127741 |
| N | 4.397866 | -0.642354 | 1.138715 |
| C | 5.534098 | -0.384407 | 0.487151 |
| H | 5.859813 | 0.654244 | 0.555017 |
| C | 6.615046 | -1.370020 | 0.344406 |
| C | 8.766983 | -3.143205 | 0.059109 |
| C | 7.931403 | -0.889273 | 0.258131 |
| C | 6.390261 | -2.752691 | 0.297405 |
| C | 7.462102 | -3.628617 | 0.153187 |
| C | 9.000734 | -1.769270 | 0.116648 |
| H | 8.121547 | 0.186182 | 0.320407 |
| H | 5.378974 | -3.160607 | 0.353541 |
| H | 7.271283 | -4.704168 | 0.110337 |
| H | 10.020858 | -1.380290 | 0.057418 |
| H | 9.604426 | -3.837394 | -0.054269 |
| O | 1.757236 | -1.099728 | 1.421819 |
| H | 0.748315 | -1.078949 | 1.300495 |
| C | -3.139666 | 3.185799 | 0.415499 |
| C | 5.254791 | 0.000262 | -1.772371 |
| C | 3.942274 | 0.394808 | -1.528939 |
| O | 3.635991 | 1.597867 | -1.143411 |
| Si | 2.962175 | 3.113276 | -1.625886 |
| C | 2.784839 | 3.016768 | -3.487178 |
| C | 4.243083 | 4.363540 | -1.089649 |
| C | 1.366029 | 3.364944 | -0.717902 |
| O | 2.997720 | -0.516365 | -1.544969 |
| C | 1.627666 | -0.129839 | -1.416505 |
| H | 2.051645 | 2.246211 | -3.783646 |
| H | 3.749934 | 2.784559 | -3.971971 |
| H | 2.429468 | 3.982840 | -3.888897 |
| H | 3.868917 | 5.391421 | -1.245261 |
| H | 5.192682 | 4.255991 | -1.641952 |
| H | 4.449071 | 4.246519 | -0.010606 |
| H | 0.554074 | 2.665825 | -0.989369 |
| H | 1.540737 | 3.264871 | 0.368043 |
| H | 1.024736 | 4.399249 | -0.904797 |
| H | 1.475868 | 0.537469 | -0.561486 |
| H | 1.067612 | -1.058070 | -1.261238 |
| H | 1.286604 | 0.363602 | -2.339942 |
| C | -1.443608 | -3.686959 | -0.095124 |
| C | -0.720147 | -3.950922 | 1.074514 |
| C | 0.665302 | -4.027169 | 1.052284 |
| C | 1.315519 | -3.867894 | -0.166637 |
| C | 0.621750 | -3.688919 | -1.361802 |
| C | -0.762056 | -3.588897 | -1.315834 |
| H | -1.248396 | -4.002577 | 2.029275 |
| H | 1.245156 | -4.148631 | 1.966943 |
| N | 2.771183 | -3.816532 | -0.187191 |
| H | 1.171487 | -3.583367 | -2.297814 |
| H | -1.320508 | -3.383681 | -2.231285 |
| C | -2.622767 | 3.125235 | 1.718767 |
| C | -1.592584 | 3.967198 | 2.115388 |
| C | -1.081595 | 4.882106 | 1.199092 |
| C | -1.606913 | 5.003069 | -0.082814 |
| C | -2.631184 | 4.147438 | -0.467682 |
| H | -3.016352 | 2.391838 | 2.423722 |
| H | -1.176570 | 3.916278 | 3.122099 |
| N | 0.066958 | 5.710852 | 1.580203 |
| H | -1.190039 | 5.736753 | -0.773118 |
| H | -3.012321 | 4.191800 | -1.490924 |
| O | 3.335245 | -3.846248 | -1.259148 |
| O | 3.351444 | -3.733469 | 0.883059 |
| O | 0.505584 | 6.485780 | 0.755379 |
| O | 0.526707 | 5.566064 | 2.694433 |
| C | -5.124652 | -3.771434 | 0.885581 |
| C | -5.501435 | -2.424348 | 0.607186 |
| C | -6.056774 | -4.644554 | 1.510950 |
| C | -7.302359 | -4.200835 | 1.880352 |
| H | -5.756079 | -5.678810 | 1.705175 |
| H | -8.009625 | -4.879897 | 2.364683 |
| C | -6.786525 | -1.987779 | 1.036996 |
| C | -7.661555 | -2.851057 | 1.651816 |
| H | -7.076400 | -0.947078 | 0.880818 |
| H | -8.642156 | -2.488867 | 1.973498 |
| C | -5.949630 | 0.303123 | -1.160851 |
| C | -6.168278 | 1.698467 | -1.352912 |
| C | -6.811680 | -0.610104 | -1.830630 |
| C | -7.856735 | -0.162508 | -2.602776 |
| H | -6.631042 | -1.682547 | -1.732766 |
| H | -8.503172 | -0.884341 | -3.110055 |
| C | -7.267219 | 2.131068 | -2.145440 |
| C | -8.099356 | 1.224072 | -2.753566 |
| H | -7.430659 | 3.205805 | -2.272167 |
| H | -8.938297 | 1.568017 | -3.364986 |
| C | 5.490040 | -1.324722 | -2.452033 |
| H | 6.537068 | -1.645214 | -2.320433 |
| H | 4.835356 | -2.118620 | -2.061195 |
| H | 5.305050 | -1.241110 | -3.540786 |
| C | 6.280631 | 1.077482 | -2.016797 |
| H | 6.246520 | 1.430240 | -3.066196 |
| H | 6.134037 | 1.956185 | -1.367126 |
| H | 7.298082 | 0.684036 | -1.849795 |
| Charge: | 0 |
| Multiplicity: | 1 |