| Title: | Mannich_S_initial_TS72_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489954 |
| 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_TS72_0 | |||
| C | 1.994947 | -3.258598 | 0.334167 |
| H | 2.467959 | -5.132318 | -0.583659 |
| C | 2.823005 | -4.126667 | -0.338316 |
| C | 3.760842 | -1.541084 | 0.285584 |
| C | 2.503350 | -1.967886 | 0.661484 |
| C | 3.383104 | 0.911854 | 0.205944 |
| C | 4.176728 | -0.148550 | 0.614576 |
| C | 5.015491 | 2.516935 | 0.943013 |
| C | 3.809042 | 2.268029 | 0.329789 |
| H | 5.360648 | 3.550331 | 1.045154 |
| O | 2.180828 | 0.666478 | -0.397410 |
| O | 1.695455 | -1.100664 | 1.339671 |
| P | 0.918078 | 0.059847 | 0.469246 |
| O | 0.327095 | 1.027335 | 1.427978 |
| O | 0.047399 | -0.635169 | -0.565230 |
| H | -1.483000 | -1.199372 | -0.674603 |
| H | -2.469657 | -3.122599 | -6.137454 |
| C | -2.444805 | -2.799062 | -5.093103 |
| C | -2.372345 | -1.937317 | -2.442506 |
| C | -1.500082 | -1.869035 | -4.688435 |
| C | -3.346010 | -3.338117 | -4.168764 |
| C | -3.298038 | -2.908492 | -2.851433 |
| C | -1.423888 | -1.423337 | -3.356823 |
| H | -0.777745 | -1.446922 | -5.390928 |
| H | -4.072167 | -4.096684 | -4.469949 |
| H | -3.970758 | -3.347684 | -2.109673 |
| N | -2.408581 | -1.468260 | -1.097465 |
| C | -3.499434 | -1.346899 | -0.405587 |
| H | -4.438450 | -1.579695 | -0.916367 |
| C | -3.575745 | -1.032019 | 1.005726 |
| C | -3.848489 | -0.470639 | 3.724170 |
| C | -4.790075 | -1.292553 | 1.661913 |
| C | -2.509517 | -0.465388 | 1.719306 |
| C | -2.647017 | -0.186386 | 3.071702 |
| C | -4.919337 | -1.023025 | 3.019149 |
| H | -5.622977 | -1.732380 | 1.107578 |
| H | -1.573814 | -0.196541 | 1.229855 |
| H | -1.805177 | 0.262533 | 3.605037 |
| H | -5.857451 | -1.250176 | 3.531675 |
| H | -3.954137 | -0.257700 | 4.792078 |
| O | -0.497715 | -0.510275 | -3.077973 |
| H | -0.216707 | -0.476213 | -2.118158 |
| C | 3.020573 | 3.392223 | -0.245487 |
| C | -3.984032 | 1.403648 | -1.387221 |
| C | -4.745266 | 1.433059 | -0.272182 |
| O | -4.333352 | 1.836177 | 0.930376 |
| Si | -3.886985 | 3.348456 | 1.581752 |
| C | -4.581704 | 4.679811 | 0.461167 |
| C | -2.028889 | 3.478008 | 1.711811 |
| C | -4.683166 | 3.349357 | 3.276442 |
| O | -5.999910 | 0.914545 | -0.281773 |
| C | -6.924897 | 1.410418 | 0.654974 |
| H | -4.188560 | 4.571551 | -0.565339 |
| H | -4.291663 | 5.682056 | 0.825188 |
| H | -5.684192 | 4.644613 | 0.408436 |
| H | -1.586865 | 3.725409 | 0.733424 |
| H | -1.550129 | 2.542482 | 2.049420 |
| H | -1.753957 | 4.283100 | 2.418115 |
| H | -4.438301 | 4.272879 | 3.831160 |
| H | -5.782449 | 3.274278 | 3.205952 |
| H | -4.320539 | 2.489976 | 3.867752 |
| H | -7.074032 | 2.500481 | 0.538438 |
| H | -6.609069 | 1.196111 | 1.690363 |
| H | -7.875762 | 0.897924 | 0.446918 |
| C | 0.581733 | -3.608000 | 0.625578 |
| C | -0.211108 | -4.146041 | -0.398754 |
| C | -1.559323 | -4.412178 | -0.195747 |
| C | -2.110720 | -4.141405 | 1.051724 |
| C | -1.344466 | -3.647319 | 2.103706 |
| C | -0.000453 | -3.375220 | 1.881482 |
| H | 0.223871 | -4.311650 | -1.387653 |
| H | -2.184583 | -4.795663 | -1.002684 |
| N | -3.551200 | -4.311482 | 1.245557 |
| H | -1.813413 | -3.449204 | 3.068515 |
| H | 0.601781 | -2.954551 | 2.688063 |
| C | 1.679869 | 3.616605 | 0.102029 |
| C | 0.989296 | 4.696521 | -0.436420 |
| C | 1.639751 | 5.548874 | -1.322274 |
| C | 2.967573 | 5.354042 | -1.684591 |
| C | 3.649827 | 4.271337 | -1.139874 |
| H | 1.169897 | 2.943351 | 0.797454 |
| H | -0.050776 | 4.892270 | -0.175282 |
| N | 0.900420 | 6.686319 | -1.892945 |
| H | 3.444787 | 6.038703 | -2.386570 |
| H | 4.689496 | 4.092194 | -1.427344 |
| O | -3.968661 | -4.401900 | 2.376354 |
| O | -4.254994 | -4.321603 | 0.249765 |
| O | 1.497091 | 7.422826 | -2.648136 |
| O | -0.261798 | 6.819268 | -1.573552 |
| C | 4.124180 | -3.744615 | -0.755086 |
| C | 4.591536 | -2.426433 | -0.480433 |
| C | 4.948805 | -4.642636 | -1.487396 |
| C | 6.174760 | -4.246445 | -1.960804 |
| H | 4.580723 | -5.655414 | -1.678075 |
| H | 6.799488 | -4.942711 | -2.527052 |
| C | 5.852329 | -2.037927 | -1.014048 |
| C | 6.621070 | -2.923090 | -1.731233 |
| H | 6.208972 | -1.018469 | -0.857998 |
| H | 7.584874 | -2.598846 | -2.133631 |
| C | 5.382923 | 0.126354 | 1.339622 |
| C | 5.807193 | 1.476274 | 1.492043 |
| C | 6.164076 | -0.897786 | 1.945018 |
| C | 7.314715 | -0.596014 | 2.633016 |
| H | 5.834703 | -1.936248 | 1.868992 |
| H | 7.895017 | -1.399032 | 3.096160 |
| C | 7.008240 | 1.757313 | 2.199740 |
| C | 7.751212 | 0.745263 | 2.755243 |
| H | 7.325062 | 2.799753 | 2.301892 |
| H | 8.670897 | 0.971745 | 3.301754 |
| C | -4.555325 | 1.004842 | -2.721174 |
| H | -5.633485 | 0.794816 | -2.662228 |
| H | -4.399779 | 1.812071 | -3.461658 |
| H | -4.047781 | 0.109997 | -3.128785 |
| C | -2.532339 | 1.794741 | -1.352730 |
| H | -2.375177 | 2.841461 | -1.679175 |
| H | -2.084075 | 1.685087 | -0.351909 |
| H | -1.946701 | 1.165530 | -2.045765 |
| Charge: | 0 |
| Multiplicity: | 1 |