| Title: | Mannich_S_second_TS183 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490230 |
| 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_TS183 | |||
| C | -3.485329 | 2.697214 | 0.650714 |
| H | -4.505068 | 4.530045 | 0.234324 |
| C | -4.555486 | 3.436921 | 0.208896 |
| C | -4.692235 | 0.616304 | 0.099669 |
| C | -3.586763 | 1.272340 | 0.616114 |
| C | -3.559384 | -1.488303 | -0.516884 |
| C | -4.659895 | -0.874663 | 0.058953 |
| C | -4.367784 | -3.685917 | 0.038811 |
| C | -3.370219 | -2.903173 | -0.491627 |
| H | -4.252010 | -4.774237 | 0.055472 |
| O | -2.585967 | -0.722166 | -1.079196 |
| O | -2.529758 | 0.540770 | 1.061644 |
| P | -1.457487 | -0.034128 | -0.074536 |
| O | -0.604658 | -1.052827 | 0.589185 |
| O | -0.898175 | 1.125929 | -0.853754 |
| H | 3.593099 | 1.770323 | 0.127606 |
| H | 1.019692 | 3.798332 | -4.595556 |
| C | 1.662364 | 3.399729 | -3.805297 |
| C | 3.282628 | 2.348321 | -1.815048 |
| C | 1.083600 | 2.938204 | -2.623524 |
| C | 3.045757 | 3.362644 | -3.987611 |
| C | 3.859152 | 2.837745 | -2.983294 |
| C | 1.893723 | 2.421370 | -1.607864 |
| H | 0.000535 | 2.933042 | -2.479467 |
| H | 3.494579 | 3.747391 | -4.906818 |
| H | 4.945841 | 2.812936 | -3.107533 |
| N | 4.033160 | 1.727335 | -0.790509 |
| C | 5.011183 | 0.839090 | -0.987235 |
| H | 5.366666 | 0.774203 | -2.019240 |
| C | 6.020986 | 0.604185 | 0.063075 |
| C | 7.960324 | 0.086825 | 2.020829 |
| C | 7.207217 | -0.068173 | -0.265832 |
| C | 5.831435 | 1.040026 | 1.381787 |
| C | 6.797010 | 0.780119 | 2.351036 |
| C | 8.168290 | -0.329585 | 0.705312 |
| H | 7.386803 | -0.372683 | -1.300712 |
| H | 4.942972 | 1.611422 | 1.664274 |
| H | 6.640791 | 1.132487 | 3.374057 |
| H | 9.090388 | -0.849991 | 0.431986 |
| H | 8.715506 | -0.112887 | 2.786013 |
| O | 1.442303 | 1.948118 | -0.448641 |
| H | 0.462667 | 1.659443 | -0.527761 |
| C | -2.046506 | -3.456942 | -0.877058 |
| C | 4.049142 | -1.139621 | -1.344170 |
| C | 4.031106 | -1.387282 | 0.034362 |
| O | 3.221008 | -0.717155 | 0.795432 |
| Si | 2.580755 | -1.127994 | 2.379344 |
| C | 3.984186 | -1.261551 | 3.614404 |
| C | 1.671020 | -2.731744 | 2.125625 |
| C | 1.492420 | 0.324481 | 2.756826 |
| O | 4.879235 | -2.137267 | 0.720723 |
| C | 5.415868 | -3.370536 | 0.258844 |
| H | 3.560324 | -1.497616 | 4.608495 |
| H | 4.532523 | -0.308830 | 3.703688 |
| H | 4.706404 | -2.049922 | 3.348246 |
| H | 2.310490 | -3.504629 | 1.663253 |
| H | 0.806584 | -2.521912 | 1.468973 |
| H | 1.292021 | -3.126966 | 3.085562 |
| H | 0.618873 | 0.295135 | 2.085038 |
| H | 1.134598 | 0.279308 | 3.801554 |
| H | 2.028244 | 1.278595 | 2.613056 |
| H | 5.509333 | -4.004587 | 1.152486 |
| H | 6.413949 | -3.214565 | -0.177546 |
| H | 4.736949 | -3.859090 | -0.455396 |
| C | -2.176504 | 3.305106 | 1.006700 |
| C | -1.545852 | 4.149298 | 0.082273 |
| C | -0.218336 | 4.523881 | 0.245987 |
| C | 0.474776 | 4.045944 | 1.352955 |
| C | -0.152942 | 3.298390 | 2.343656 |
| C | -1.481945 | 2.935556 | 2.166779 |
| H | -2.075697 | 4.435753 | -0.829891 |
| H | 0.307215 | 5.106021 | -0.511930 |
| N | 1.928053 | 4.222084 | 1.402220 |
| H | 0.412399 | 2.960596 | 3.211700 |
| H | -1.965949 | 2.298521 | 2.908974 |
| C | -1.357534 | -4.253884 | 0.047367 |
| C | -0.039839 | -4.630053 | -0.173024 |
| C | 0.585292 | -4.206407 | -1.341618 |
| C | -0.095486 | -3.480328 | -2.317505 |
| C | -1.411116 | -3.109171 | -2.078326 |
| H | -1.838870 | -4.516723 | 0.992478 |
| H | 0.518498 | -5.200462 | 0.569104 |
| N | 2.009907 | -4.477082 | -1.520265 |
| H | 0.415442 | -3.188026 | -3.235428 |
| H | -1.938635 | -2.500585 | -2.814080 |
| O | 2.546626 | 3.628677 | 2.268144 |
| O | 2.446501 | 4.921978 | 0.561340 |
| O | 2.528584 | -4.155297 | -2.571212 |
| O | 2.616575 | -4.990210 | -0.598551 |
| C | -5.714397 | 2.818298 | -0.330620 |
| C | -5.772342 | 1.396917 | -0.429601 |
| C | -6.794616 | 3.597693 | -0.828926 |
| C | -7.875035 | 3.003820 | -1.433288 |
| H | -6.742040 | 4.686698 | -0.733123 |
| H | -8.697448 | 3.613947 | -1.817163 |
| C | -6.889697 | 0.816115 | -1.092937 |
| C | -7.911928 | 1.596279 | -1.578034 |
| H | -6.927566 | -0.267354 | -1.223151 |
| H | -8.758136 | 1.125229 | -2.086297 |
| C | -5.660497 | -1.695145 | 0.678231 |
| C | -5.530854 | -3.114160 | 0.617173 |
| C | -6.766030 | -1.155503 | 1.394796 |
| C | -7.713922 | -1.974070 | 1.960564 |
| H | -6.855459 | -0.072851 | 1.501038 |
| H | -8.552668 | -1.533123 | 2.506742 |
| C | -6.536079 | -3.935035 | 1.199273 |
| C | -7.610409 | -3.381495 | 1.850288 |
| H | -6.429123 | -5.022075 | 1.130043 |
| H | -8.375165 | -4.022236 | 2.298126 |
| C | 4.994011 | -1.835047 | -2.296388 |
| H | 5.100045 | -1.219342 | -3.207599 |
| H | 6.000574 | -1.996449 | -1.887155 |
| H | 4.585717 | -2.808948 | -2.620557 |
| C | 2.736928 | -0.733477 | -1.976513 |
| H | 2.217273 | -1.644861 | -2.324439 |
| H | 2.070823 | -0.210505 | -1.276838 |
| H | 2.902280 | -0.099124 | -2.862351 |
| Charge: | 0 |
| Multiplicity: | 1 |