| Title: | Mannich_R_initial_TS438_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490421 |
| 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_TS438_0 | |||
| C | 3.175621 | 2.662717 | -0.127242 |
| H | 4.000664 | 4.394239 | 0.816899 |
| C | 4.128724 | 3.327826 | 0.606413 |
| C | 4.454789 | 0.564724 | 0.120068 |
| C | 3.386097 | 1.277112 | -0.395643 |
| C | 3.369283 | -1.649123 | 0.206499 |
| C | 4.491625 | -0.907985 | -0.118712 |
| C | 4.356367 | -3.705303 | -0.554847 |
| C | 3.275567 | -3.052500 | -0.017881 |
| H | 4.307460 | -4.783688 | -0.734485 |
| O | 2.267849 | -1.026079 | 0.720029 |
| O | 2.456089 | 0.616192 | -1.141735 |
| P | 1.286575 | -0.220573 | -0.333369 |
| O | 0.645598 | -1.147342 | -1.325568 |
| O | 0.438756 | 0.705476 | 0.482209 |
| H | -1.106729 | 1.276819 | -0.345917 |
| H | -4.075653 | 1.480577 | -5.446574 |
| C | -3.680768 | 1.455818 | -4.427304 |
| C | -2.637339 | 1.381240 | -1.812842 |
| C | -2.382016 | 1.019418 | -4.193715 |
| C | -4.458396 | 1.886108 | -3.353932 |
| C | -3.932538 | 1.856011 | -2.067403 |
| C | -1.835238 | 0.976546 | -2.905118 |
| H | -1.733262 | 0.698945 | -5.012550 |
| H | -5.465181 | 2.280070 | -3.515311 |
| H | -4.528389 | 2.271212 | -1.252388 |
| N | -2.128243 | 1.349750 | -0.493393 |
| C | -2.930928 | 1.222992 | 0.583992 |
| H | -3.985570 | 1.290299 | 0.317007 |
| C | -2.652000 | 1.864454 | 1.889658 |
| C | -2.315446 | 3.135820 | 4.367260 |
| C | -3.759763 | 2.314953 | 2.622081 |
| C | -1.366793 | 2.064202 | 2.411130 |
| C | -1.207431 | 2.694112 | 3.642758 |
| C | -3.596957 | 2.948260 | 3.850955 |
| H | -4.766703 | 2.196255 | 2.209496 |
| H | -0.493964 | 1.712323 | 1.856055 |
| H | -0.199130 | 2.838888 | 4.041474 |
| H | -4.472080 | 3.305189 | 4.401206 |
| H | -2.180080 | 3.631792 | 5.332830 |
| O | -0.538283 | 0.651769 | -2.792229 |
| H | -0.278499 | -0.134905 | -2.230696 |
| C | 1.961818 | -3.697055 | 0.251414 |
| C | -2.944305 | -0.862631 | 1.038405 |
| C | -4.304723 | -0.831870 | 1.354653 |
| O | -5.268392 | -0.837696 | 0.475898 |
| Si | -6.067542 | -1.984838 | -0.562251 |
| C | -5.889522 | -3.646898 | 0.263852 |
| C | -5.353057 | -1.899834 | -2.283068 |
| C | -7.824761 | -1.347968 | -0.540095 |
| O | -4.659923 | -0.630105 | 2.608179 |
| C | -6.023412 | -0.433053 | 2.936739 |
| H | -4.843056 | -3.996672 | 0.318357 |
| H | -6.453015 | -4.407481 | -0.307155 |
| H | -6.300296 | -3.631658 | 1.289250 |
| H | -6.091192 | -2.305997 | -2.999286 |
| H | -4.427021 | -2.488661 | -2.384993 |
| H | -5.135395 | -0.857172 | -2.579509 |
| H | -7.873245 | -0.317897 | -0.935626 |
| H | -8.244474 | -1.344330 | 0.480942 |
| H | -8.475482 | -1.979985 | -1.170706 |
| H | -6.465711 | 0.381439 | 2.341396 |
| H | -6.033659 | -0.170200 | 4.002742 |
| H | -6.599838 | -1.359294 | 2.776065 |
| C | 1.883078 | 3.292062 | -0.512106 |
| C | 1.099214 | 3.886978 | 0.487610 |
| C | -0.192970 | 4.321198 | 0.221293 |
| C | -0.682958 | 4.187774 | -1.073571 |
| C | 0.089934 | 3.662348 | -2.102995 |
| C | 1.369457 | 3.203223 | -1.812166 |
| H | 1.482148 | 3.937699 | 1.510317 |
| H | -0.834493 | 4.721346 | 1.007346 |
| N | -2.075396 | 4.558104 | -1.349033 |
| H | -0.330286 | 3.571450 | -3.104852 |
| H | 1.954639 | 2.725796 | -2.599369 |
| C | 1.182351 | -4.144981 | -0.820267 |
| C | -0.130400 | -4.554879 | -0.620480 |
| C | -0.650244 | -4.520511 | 0.669416 |
| C | 0.120849 | -4.140582 | 1.766280 |
| C | 1.427174 | -3.726095 | 1.546736 |
| H | 1.584386 | -4.093365 | -1.834279 |
| H | -0.765145 | -4.850799 | -1.455768 |
| N | -2.069847 | -4.817193 | 0.869409 |
| H | -0.314615 | -4.140817 | 2.765848 |
| H | 2.030292 | -3.373871 | 2.386671 |
| O | -2.832676 | 4.640766 | -0.401493 |
| O | -2.393651 | 4.743836 | -2.502397 |
| O | -2.732677 | -5.106938 | -0.109150 |
| O | -2.523811 | -4.723258 | 1.990756 |
| C | 5.259693 | 2.656616 | 1.142695 |
| C | 5.408688 | 1.252653 | 0.940557 |
| C | 6.215509 | 3.353307 | 1.932340 |
| C | 7.258794 | 2.689155 | 2.528699 |
| H | 6.096234 | 4.432926 | 2.066420 |
| H | 7.985472 | 3.235214 | 3.136738 |
| C | 6.480287 | 0.589474 | 1.602072 |
| H | 6.582857 | -0.492657 | 1.499700 |
| C | 7.380567 | 1.287918 | 2.370766 |
| H | 8.195051 | 0.754597 | 2.869203 |
| C | 5.595742 | -1.584272 | -0.736352 |
| C | 5.532941 | -2.997470 | -0.922200 |
| C | 6.742852 | -0.894076 | -1.219343 |
| C | 7.785173 | -1.572224 | -1.804466 |
| H | 6.786785 | 0.193239 | -1.129636 |
| H | 8.654062 | -1.018013 | -2.170528 |
| C | 6.633311 | -3.671903 | -1.519233 |
| C | 7.739713 | -2.979723 | -1.945816 |
| H | 6.576302 | -4.757630 | -1.644390 |
| H | 8.577504 | -3.509175 | -2.408083 |
| C | -1.957677 | -1.088160 | 2.158394 |
| H | -0.961842 | -0.730672 | 1.850055 |
| H | -2.249125 | -0.572399 | 3.084701 |
| H | -1.891269 | -2.171199 | 2.371099 |
| C | -2.559953 | -1.458277 | -0.293382 |
| H | -2.718625 | -2.552103 | -0.295970 |
| H | -3.135351 | -1.035086 | -1.127688 |
| H | -1.490783 | -1.287601 | -0.496924 |
| Charge: | 0 |
| Multiplicity: | 1 |