| Title: | Mannich_R_initial_TS316_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490387 |
| 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_TS316_0 | |||
| C | 2.664159 | 3.044794 | -0.524974 |
| H | 3.169387 | 4.904221 | 0.404819 |
| C | 3.422429 | 3.844955 | 0.295546 |
| C | 4.045352 | 1.095298 | 0.086521 |
| C | 3.028544 | 1.670407 | -0.657154 |
| C | 3.130331 | -1.188322 | 0.181902 |
| C | 4.237553 | -0.380682 | -0.013003 |
| C | 4.384679 | -3.199657 | -0.216749 |
| C | 3.178548 | -2.607370 | 0.065368 |
| H | 4.447825 | -4.288636 | -0.306296 |
| O | 1.918632 | -0.616879 | 0.424484 |
| O | 2.306288 | 0.896476 | -1.511234 |
| P | 1.093250 | -0.061687 | -0.910915 |
| O | 0.804220 | -1.126116 | -1.892420 |
| O | 0.023258 | 0.833984 | -0.309486 |
| H | -1.480390 | 0.090954 | 0.217903 |
| H | -1.258023 | -1.302769 | 5.863991 |
| C | -1.440684 | -1.167786 | 4.794412 |
| C | -1.899423 | -0.794326 | 2.042455 |
| C | -0.822538 | -0.126048 | 4.109718 |
| C | -2.287120 | -2.032781 | 4.103856 |
| C | -2.507250 | -1.840935 | 2.742224 |
| C | -1.031753 | 0.084488 | 2.741661 |
| H | -0.148891 | 0.569074 | 4.616703 |
| H | -2.779677 | -2.863337 | 4.616067 |
| H | -3.155623 | -2.540282 | 2.216253 |
| N | -2.117235 | -0.586813 | 0.664983 |
| C | -2.783750 | -1.398995 | -0.192775 |
| H | -2.938615 | -2.424054 | 0.159041 |
| C | -2.411025 | -1.277190 | -1.622624 |
| C | -1.730400 | -1.109569 | -4.330660 |
| C | -2.276700 | -2.435674 | -2.392170 |
| C | -2.199099 | -0.029973 | -2.223395 |
| C | -1.873848 | 0.052032 | -3.571515 |
| C | -1.926120 | -2.353765 | -3.736914 |
| H | -2.447283 | -3.417270 | -1.941527 |
| H | -2.280844 | 0.888182 | -1.637018 |
| H | -1.730621 | 1.033964 | -4.028476 |
| H | -1.807972 | -3.269708 | -4.322041 |
| H | -1.459022 | -1.042401 | -5.387818 |
| O | -0.443790 | 1.160062 | 2.193006 |
| H | -0.172884 | 1.052064 | 1.232935 |
| C | 1.899324 | -3.359929 | 0.147994 |
| C | -4.863103 | -1.173012 | -0.256434 |
| C | -4.813302 | 0.185074 | 0.135965 |
| O | -4.651526 | 0.447326 | 1.385023 |
| Si | -4.572544 | 1.969220 | 2.259173 |
| C | -6.234038 | 2.785897 | 1.980278 |
| C | -3.163063 | 2.982214 | 1.604276 |
| C | -4.354368 | 1.372883 | 4.008028 |
| O | -4.730864 | 1.258875 | -0.619389 |
| C | -5.238616 | 1.437807 | -1.941666 |
| H | -7.066178 | 2.113097 | 2.253033 |
| H | -6.358498 | 3.092631 | 0.927552 |
| H | -6.318850 | 3.693847 | 2.604689 |
| H | -2.206576 | 2.431907 | 1.651995 |
| H | -3.053229 | 3.899909 | 2.211600 |
| H | -3.365430 | 3.280901 | 0.562684 |
| H | -4.309570 | 2.228554 | 4.705622 |
| H | -3.418586 | 0.796916 | 4.114553 |
| H | -5.193694 | 0.724657 | 4.314504 |
| H | -6.246900 | 1.006281 | -2.027615 |
| H | -4.555516 | 1.002195 | -2.683129 |
| H | -5.267028 | 2.526644 | -2.084664 |
| C | 1.377786 | 3.489808 | -1.119446 |
| C | 0.413190 | 4.060654 | -0.278742 |
| C | -0.889231 | 4.259410 | -0.717107 |
| C | -1.222812 | 3.868623 | -2.010024 |
| C | -0.264047 | 3.388140 | -2.900094 |
| C | 1.036683 | 3.212099 | -2.451806 |
| H | 0.664187 | 4.270719 | 0.764003 |
| H | -1.653277 | 4.658513 | -0.051244 |
| N | -2.626455 | 3.892704 | -2.421254 |
| H | -0.547226 | 3.132382 | -3.921370 |
| H | 1.784088 | 2.794918 | -3.127830 |
| C | 1.462126 | -4.097380 | -0.959240 |
| C | 0.206578 | -4.690522 | -0.969056 |
| C | -0.612037 | -4.535773 | 0.146602 |
| C | -0.190357 | -3.843694 | 1.279775 |
| C | 1.067396 | -3.255960 | 1.271461 |
| H | 2.090231 | -4.146855 | -1.851355 |
| H | -0.158426 | -5.232283 | -1.841937 |
| N | -1.976256 | -5.062935 | 0.102150 |
| H | -0.847673 | -3.749078 | 2.144009 |
| H | 1.392488 | -2.677792 | 2.139043 |
| O | -3.444327 | 4.359459 | -1.650550 |
| O | -2.914485 | 3.413750 | -3.500135 |
| O | -2.306831 | -5.720277 | -0.862614 |
| O | -2.725980 | -4.787273 | 1.022267 |
| C | 4.500536 | 3.318231 | 1.053839 |
| C | 4.786265 | 1.921945 | 0.994728 |
| C | 5.253491 | 4.150168 | 1.927826 |
| C | 6.226890 | 3.623539 | 2.740035 |
| H | 5.031517 | 5.221621 | 1.950898 |
| H | 6.796620 | 4.272031 | 3.411443 |
| C | 5.774681 | 1.403609 | 1.878293 |
| H | 5.971549 | 0.329943 | 1.887437 |
| C | 6.476314 | 2.230313 | 2.722701 |
| H | 7.229881 | 1.805962 | 3.392246 |
| C | 5.480931 | -1.000010 | -0.368627 |
| C | 5.554505 | -2.423131 | -0.435414 |
| C | 6.642707 | -0.251112 | -0.707464 |
| C | 7.819321 | -0.878150 | -1.040974 |
| H | 6.591000 | 0.839651 | -0.709160 |
| H | 8.697349 | -0.279712 | -1.300173 |
| C | 6.790039 | -3.042432 | -0.770331 |
| C | 7.902055 | -2.290971 | -1.060395 |
| H | 6.835100 | -4.135387 | -0.804936 |
| H | 8.845292 | -2.778983 | -1.321365 |
| C | -5.302120 | -1.606861 | -1.641827 |
| H | -6.402618 | -1.549099 | -1.736355 |
| H | -4.843807 | -1.052864 | -2.468305 |
| H | -5.024132 | -2.664878 | -1.782115 |
| C | -5.375925 | -2.138770 | 0.800641 |
| H | -4.911556 | -3.133502 | 0.675057 |
| H | -5.182974 | -1.789939 | 1.823333 |
| H | -6.467144 | -2.277148 | 0.682454 |
| Charge: | 0 |
| Multiplicity: | 1 |