| Title: | Mannich_S_second_TS17 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490146 |
| 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_TS17 | |||
| C | -2.286138 | 3.051560 | -0.382365 |
| H | -2.472806 | 4.521577 | -1.923407 |
| C | -2.884950 | 3.606293 | -1.487569 |
| C | -3.933430 | 1.212222 | -0.411615 |
| C | -2.864680 | 1.868959 | 0.166911 |
| C | -3.419437 | -1.103756 | 0.307810 |
| C | -4.363339 | -0.101661 | 0.150626 |
| C | -5.094776 | -2.730719 | 0.894116 |
| C | -3.774069 | -2.441846 | 0.653754 |
| H | -5.387968 | -3.754239 | 1.147371 |
| O | -2.102130 | -0.851635 | 0.061752 |
| O | -2.293660 | 1.331165 | 1.284942 |
| P | -1.218846 | 0.106574 | 1.081476 |
| O | -0.945050 | -0.499478 | 2.407656 |
| O | -0.072964 | 0.572690 | 0.205255 |
| H | 1.570881 | 1.019037 | 0.213297 |
| H | 3.475611 | 2.588623 | -5.077660 |
| C | 3.302266 | 2.248847 | -4.052745 |
| C | 2.825241 | 1.372027 | -1.430551 |
| C | 2.129614 | 1.573696 | -3.738925 |
| C | 4.247932 | 2.496515 | -3.056126 |
| C | 3.995143 | 2.070032 | -1.756592 |
| C | 1.865296 | 1.118538 | -2.438670 |
| H | 1.372048 | 1.365869 | -4.498540 |
| H | 5.165609 | 3.046921 | -3.278128 |
| H | 4.697022 | 2.332096 | -0.962446 |
| N | 2.560037 | 1.013669 | -0.085169 |
| C | 3.492301 | 0.714964 | 0.830187 |
| H | 4.522773 | 0.798748 | 0.475336 |
| C | 3.290557 | 1.089051 | 2.245693 |
| C | 3.007241 | 1.921039 | 4.904553 |
| C | 4.404052 | 1.526246 | 2.976992 |
| C | 2.032034 | 1.075493 | 2.861450 |
| C | 1.896589 | 1.478688 | 4.186024 |
| C | 4.261680 | 1.947917 | 4.295819 |
| H | 5.386450 | 1.564564 | 2.497912 |
| H | 1.145575 | 0.722584 | 2.333109 |
| H | 0.907194 | 1.441749 | 4.649503 |
| H | 5.133558 | 2.310409 | 4.846363 |
| H | 2.895358 | 2.251764 | 5.940902 |
| O | 0.722415 | 0.450491 | -2.253838 |
| H | 0.361814 | 0.473605 | -1.325056 |
| C | -2.706234 | -3.479127 | 0.671252 |
| C | 3.717995 | -1.452641 | 1.136893 |
| C | 3.743319 | -1.634830 | -0.249969 |
| O | 4.873149 | -1.480335 | -0.891539 |
| Si | 5.287334 | -2.086602 | -2.471704 |
| C | 4.986359 | -3.932356 | -2.407616 |
| C | 7.102665 | -1.659067 | -2.563395 |
| C | 4.307984 | -1.231453 | -3.801297 |
| O | 2.737261 | -1.816637 | -1.073600 |
| C | 1.435204 | -2.306336 | -0.748658 |
| H | 5.536507 | -4.399037 | -1.571583 |
| H | 5.326257 | -4.410920 | -3.343918 |
| H | 3.914413 | -4.164294 | -2.284220 |
| H | 7.668343 | -2.121263 | -1.735816 |
| H | 7.247421 | -0.565479 | -2.510641 |
| H | 7.539492 | -2.011425 | -3.514976 |
| H | 4.439491 | -0.137633 | -3.742257 |
| H | 4.657887 | -1.563449 | -4.796305 |
| H | 3.229989 | -1.445421 | -3.720319 |
| H | 0.844831 | -1.527347 | -0.251936 |
| H | 1.511232 | -3.216591 | -0.136156 |
| H | 0.972980 | -2.535717 | -1.717234 |
| C | -0.990011 | 3.547943 | 0.150186 |
| C | 0.083642 | 3.716300 | -0.735432 |
| C | 1.359222 | 4.009592 | -0.266207 |
| C | 1.549679 | 4.138510 | 1.104714 |
| C | 0.492869 | 4.043206 | 2.005683 |
| C | -0.774603 | 3.745334 | 1.522192 |
| H | -0.065744 | 3.545768 | -1.804986 |
| H | 2.205941 | 4.093573 | -0.948157 |
| N | 2.908461 | 4.332160 | 1.624264 |
| H | 0.681871 | 4.167159 | 3.072457 |
| H | -1.601762 | 3.625164 | 2.223668 |
| C | -1.626471 | -3.371611 | 1.559911 |
| C | -0.556568 | -4.251951 | 1.477561 |
| C | -0.584457 | -5.257672 | 0.515554 |
| C | -1.673293 | -5.435720 | -0.331336 |
| C | -2.731564 | -4.533608 | -0.250563 |
| H | -1.592258 | -2.554989 | 2.285230 |
| H | 0.302517 | -4.151325 | 2.142141 |
| N | 0.590304 | -6.122589 | 0.360248 |
| H | -1.666334 | -6.246694 | -1.061136 |
| H | -3.572297 | -4.623343 | -0.943988 |
| O | 3.029976 | 4.674304 | 2.779052 |
| O | 3.836366 | 4.124281 | 0.866499 |
| O | 0.451932 | -7.168109 | -0.233332 |
| O | 1.643104 | -5.725110 | 0.823425 |
| C | -4.002698 | 2.995018 | -2.113920 |
| C | -4.508102 | 1.760585 | -1.608986 |
| C | -4.582586 | 3.565193 | -3.280476 |
| C | -5.598695 | 2.927644 | -3.947867 |
| H | -4.191957 | 4.519981 | -3.645647 |
| H | -6.034587 | 3.373056 | -4.846415 |
| C | -5.534764 | 1.107872 | -2.347667 |
| C | -6.065886 | 1.676408 | -3.480850 |
| H | -5.900421 | 0.135769 | -2.013529 |
| H | -6.853099 | 1.152107 | -4.029959 |
| C | -5.722064 | -0.384344 | 0.514215 |
| C | -6.087702 | -1.714863 | 0.870955 |
| C | -6.723737 | 0.625003 | 0.560896 |
| C | -8.018412 | 0.322494 | 0.908532 |
| H | -6.450451 | 1.656189 | 0.326225 |
| H | -8.769338 | 1.116746 | 0.944915 |
| C | -7.438059 | -1.999338 | 1.213369 |
| C | -8.386439 | -1.006402 | 1.228324 |
| H | -7.706491 | -3.026914 | 1.477224 |
| H | -9.420813 | -1.235685 | 1.499077 |
| C | 2.556991 | -1.892776 | 2.006627 |
| H | 1.571767 | -1.518482 | 1.698095 |
| H | 2.510220 | -2.996244 | 2.065547 |
| H | 2.718966 | -1.521240 | 3.030549 |
| C | 5.061478 | -1.554875 | 1.830095 |
| H | 5.336477 | -2.615372 | 1.986235 |
| H | 5.871901 | -1.081278 | 1.255173 |
| H | 5.010074 | -1.080082 | 2.823721 |
| Charge: | 0 |
| Multiplicity: | 1 |