| Title: | Mannich_R_initial_TS206_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490345 |
| 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_TS206_1 | |||
| C | 3.143762 | 2.668787 | 0.591904 |
| H | 4.196398 | 4.337347 | 1.421245 |
| C | 4.204446 | 3.259445 | 1.232092 |
| C | 4.261917 | 0.466830 | 0.741136 |
| C | 3.198717 | 1.264240 | 0.362093 |
| C | 3.055821 | -1.697677 | 0.726798 |
| C | 4.191910 | -0.982166 | 0.384944 |
| C | 3.775326 | -3.637000 | -0.501139 |
| C | 2.801976 | -3.014695 | 0.241164 |
| H | 3.602716 | -4.648910 | -0.880479 |
| O | 2.099549 | -1.118922 | 1.508665 |
| O | 2.102474 | 0.684930 | -0.204678 |
| P | 1.052344 | -0.020682 | 0.861051 |
| O | 0.047693 | -0.715329 | -0.036435 |
| O | 0.589670 | 0.884867 | 1.939723 |
| H | -1.029900 | 0.388564 | -0.891802 |
| H | 0.205513 | 0.483216 | -6.631539 |
| C | -0.167158 | 0.543491 | -5.605056 |
| C | -1.112086 | 0.662983 | -2.971821 |
| C | 0.230028 | -0.407136 | -4.672624 |
| C | -1.022698 | 1.578757 | -5.225085 |
| C | -1.475531 | 1.637059 | -3.911486 |
| C | -0.223772 | -0.371973 | -3.346420 |
| H | 0.906409 | -1.221259 | -4.944523 |
| H | -1.322251 | 2.349518 | -5.939683 |
| H | -2.107053 | 2.470072 | -3.588433 |
| N | -1.629758 | 0.743994 | -1.655323 |
| C | -2.894197 | 1.086336 | -1.374714 |
| H | -3.491368 | 1.371570 | -2.245527 |
| C | -3.224784 | 1.812483 | -0.131302 |
| C | -3.937117 | 3.186065 | 2.205606 |
| C | -4.438293 | 2.510801 | -0.056986 |
| C | -2.357442 | 1.838314 | 0.966461 |
| C | -2.718618 | 2.513353 | 2.129852 |
| C | -4.791935 | 3.193825 | 1.101906 |
| H | -5.098652 | 2.543963 | -0.927873 |
| H | -1.380765 | 1.348202 | 0.955345 |
| H | -2.017638 | 2.517679 | 2.969170 |
| H | -5.730778 | 3.753156 | 1.136957 |
| H | -4.210952 | 3.730781 | 3.113678 |
| O | 0.173243 | -1.359953 | -2.536835 |
| H | 0.144210 | -1.143096 | -1.560821 |
| C | 1.435274 | -3.581021 | 0.401534 |
| C | -4.035008 | -0.782695 | -1.283912 |
| C | -3.864188 | -0.920058 | 0.097154 |
| O | -4.711853 | -0.456298 | 0.968965 |
| Si | -6.098756 | -1.079267 | 1.789209 |
| C | -5.679389 | -0.963762 | 3.604276 |
| C | -6.327989 | -2.827791 | 1.180155 |
| C | -7.500019 | 0.072400 | 1.345963 |
| O | -2.733885 | -1.405298 | 0.548442 |
| C | -2.413813 | -1.345412 | 1.938240 |
| H | -5.350729 | 0.060189 | 3.856675 |
| H | -4.872404 | -1.663272 | 3.881208 |
| H | -6.561307 | -1.201752 | 4.225820 |
| H | -6.567741 | -2.848368 | 0.102375 |
| H | -7.160009 | -3.317988 | 1.717639 |
| H | -5.421523 | -3.441364 | 1.335978 |
| H | -7.197712 | 1.120257 | 1.521629 |
| H | -8.388934 | -0.135533 | 1.968492 |
| H | -7.795994 | -0.028215 | 0.287949 |
| H | -2.870357 | -2.206001 | 2.452376 |
| H | -2.755814 | -0.399451 | 2.379450 |
| H | -1.320647 | -1.404929 | 1.978001 |
| C | 1.897759 | 3.374277 | 0.187065 |
| C | 1.118455 | 4.044268 | 1.137579 |
| C | -0.134099 | 4.549299 | 0.802802 |
| C | -0.605800 | 4.363769 | -0.492512 |
| C | 0.161677 | 3.739862 | -1.471209 |
| C | 1.415937 | 3.256811 | -1.125386 |
| H | 1.469982 | 4.109455 | 2.169987 |
| H | -0.768475 | 5.037870 | 1.542843 |
| N | -1.969372 | 4.792804 | -0.825241 |
| H | -0.228895 | 3.615940 | -2.481434 |
| H | 2.012052 | 2.736618 | -1.878007 |
| C | 0.678476 | -3.826622 | -0.751201 |
| C | -0.667791 | -4.160495 | -0.664740 |
| C | -1.245522 | -4.270238 | 0.594589 |
| C | -0.501635 | -4.104410 | 1.761928 |
| C | 0.837461 | -3.752103 | 1.658099 |
| H | 1.123755 | -3.659206 | -1.734175 |
| H | -1.276806 | -4.284551 | -1.560239 |
| N | -2.690014 | -4.491157 | 0.694957 |
| H | -0.983215 | -4.217064 | 2.733686 |
| H | 1.419920 | -3.570266 | 2.563645 |
| O | -2.568599 | 5.461324 | -0.013149 |
| O | -2.427338 | 4.444485 | -1.897274 |
| O | -3.322663 | -4.637781 | -0.327650 |
| O | -3.188692 | -4.491652 | 1.807044 |
| C | 5.311317 | 2.488966 | 1.685972 |
| C | 5.338099 | 1.079310 | 1.463280 |
| C | 6.383423 | 3.099346 | 2.392949 |
| C | 7.423937 | 2.350513 | 2.885880 |
| H | 6.358711 | 4.182424 | 2.547977 |
| H | 8.239290 | 2.832484 | 3.432511 |
| C | 6.416368 | 0.329567 | 2.009259 |
| H | 6.427026 | -0.755163 | 1.880107 |
| C | 7.431245 | 0.947565 | 2.700125 |
| H | 8.247826 | 0.349591 | 3.114574 |
| C | 5.179269 | -1.618493 | -0.441036 |
| C | 4.985023 | -2.975012 | -0.837714 |
| C | 6.332403 | -0.940607 | -0.929114 |
| C | 7.262890 | -1.588507 | -1.705886 |
| H | 6.475937 | 0.113903 | -0.688193 |
| H | 8.139316 | -1.042754 | -2.066741 |
| C | 5.971818 | -3.622021 | -1.631448 |
| C | 7.093085 | -2.950383 | -2.050795 |
| H | 5.812427 | -4.667055 | -1.914569 |
| H | 7.843688 | -3.456680 | -2.664066 |
| C | -3.205309 | -1.663863 | -2.182915 |
| H | -3.624418 | -2.686900 | -2.204923 |
| H | -3.201455 | -1.273493 | -3.214356 |
| H | -2.163620 | -1.740672 | -1.839914 |
| C | -5.406856 | -0.407265 | -1.787425 |
| H | -6.079057 | -1.286210 | -1.824223 |
| H | -5.886030 | 0.358000 | -1.157091 |
| H | -5.341623 | -0.014289 | -2.817114 |
| Charge: | 0 |
| Multiplicity: | 1 |