| Title: | Mannich_S_second_TS129 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490199 |
| 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_TS129 | |||
| C | -2.178604 | -3.397734 | 1.058176 |
| H | -2.874609 | -5.183702 | 2.004672 |
| C | -3.155883 | -4.242136 | 1.522796 |
| C | -3.892827 | -1.844277 | 0.219885 |
| C | -2.566177 | -2.183207 | 0.416144 |
| C | -3.694466 | 0.592715 | -0.248535 |
| C | -4.236115 | -0.636854 | -0.584647 |
| C | -5.026086 | 1.727220 | -1.901432 |
| C | -4.101820 | 1.804097 | -0.886730 |
| H | -5.357185 | 2.645161 | -2.396996 |
| O | -2.797544 | 0.674662 | 0.770265 |
| O | -1.583336 | -1.385090 | -0.075788 |
| P | -1.258618 | 0.099877 | 0.592760 |
| O | -0.475216 | 0.848241 | -0.429661 |
| O | -0.767374 | -0.072881 | 2.009350 |
| H | 3.581241 | 0.616189 | 1.589818 |
| H | -0.017847 | 4.895064 | 2.553657 |
| C | 0.809351 | 4.220126 | 2.319392 |
| C | 2.902218 | 2.517371 | 1.671333 |
| C | 0.642518 | 2.844110 | 2.466919 |
| C | 2.018784 | 4.749898 | 1.865834 |
| C | 3.072033 | 3.893688 | 1.544825 |
| C | 1.692363 | 1.977774 | 2.150203 |
| H | -0.305171 | 2.420127 | 2.806930 |
| H | 2.137833 | 5.830812 | 1.759840 |
| H | 4.019296 | 4.307360 | 1.188057 |
| N | 3.861381 | 1.552822 | 1.302923 |
| C | 4.886027 | 1.701360 | 0.459741 |
| H | 5.253332 | 2.722964 | 0.341158 |
| C | 5.925119 | 0.650819 | 0.419456 |
| C | 7.954643 | -1.282498 | 0.334180 |
| C | 7.234199 | 1.007107 | 0.066407 |
| C | 5.645351 | -0.690331 | 0.721580 |
| C | 6.653183 | -1.650223 | 0.680513 |
| C | 8.243643 | 0.048372 | 0.028865 |
| H | 7.464137 | 2.049543 | -0.172883 |
| H | 4.638323 | -1.019721 | 0.994699 |
| H | 6.404020 | -2.684426 | 0.932502 |
| H | 9.262743 | 0.343631 | -0.235718 |
| H | 8.747547 | -2.035359 | 0.309719 |
| O | 1.637571 | 0.645396 | 2.246932 |
| H | 0.668804 | 0.315878 | 2.221572 |
| C | -3.583149 | 3.125674 | -0.436906 |
| C | 4.025893 | 1.898768 | -1.553902 |
| C | 4.647971 | 0.758523 | -2.077003 |
| O | 4.207924 | -0.443393 | -1.945528 |
| Si | 2.986050 | -1.658316 | -2.189761 |
| C | 4.006538 | -3.215615 | -2.053311 |
| C | 2.332800 | -1.355274 | -3.913737 |
| C | 1.687339 | -1.520479 | -0.883960 |
| O | 5.830266 | 0.886633 | -2.649408 |
| C | 6.541181 | -0.280907 | -3.037513 |
| H | 4.556491 | -3.236162 | -1.095754 |
| H | 4.746848 | -3.293417 | -2.868778 |
| H | 3.366208 | -4.114946 | -2.089893 |
| H | 3.136370 | -1.371609 | -4.670934 |
| H | 1.812243 | -0.383319 | -3.972859 |
| H | 1.598727 | -2.136649 | -4.181637 |
| H | 0.996962 | -0.676454 | -1.054454 |
| H | 1.076903 | -2.441794 | -0.869233 |
| H | 2.121711 | -1.394724 | 0.122278 |
| H | 6.670107 | -0.966404 | -2.185445 |
| H | 7.519293 | 0.073846 | -3.387775 |
| H | 6.014390 | -0.796699 | -3.857452 |
| C | -0.730671 | -3.724443 | 1.182712 |
| C | 0.088939 | -2.967437 | 2.030853 |
| C | 1.458363 | -3.191404 | 2.075820 |
| C | 1.999650 | -4.196575 | 1.279236 |
| C | 1.204787 | -5.009219 | 0.475704 |
| C | -0.164763 | -4.762870 | 0.430857 |
| H | -0.346700 | -2.149229 | 2.607289 |
| H | 2.107011 | -2.569212 | 2.693796 |
| N | 3.454196 | -4.349118 | 1.218426 |
| H | 1.664118 | -5.796124 | -0.124225 |
| H | -0.802412 | -5.361955 | -0.224933 |
| C | -2.208500 | 3.403066 | -0.422916 |
| C | -1.743761 | 4.644207 | -0.004147 |
| C | -2.661532 | 5.609678 | 0.397870 |
| C | -4.032415 | 5.372417 | 0.377035 |
| C | -4.484599 | 4.124788 | -0.040875 |
| H | -1.490200 | 2.634870 | -0.723121 |
| H | -0.675543 | 4.862866 | 0.018989 |
| N | -2.169434 | 6.913079 | 0.867253 |
| H | -4.722744 | 6.153279 | 0.698150 |
| H | -5.557436 | 3.912797 | -0.039440 |
| O | 3.908165 | -5.330739 | 0.674258 |
| O | 4.133089 | -3.455892 | 1.693252 |
| O | -2.986852 | 7.781066 | 1.083590 |
| O | -0.971204 | 7.044482 | 1.014571 |
| C | -4.530418 | -3.893319 | 1.442295 |
| C | -4.907137 | -2.673046 | 0.810072 |
| C | -5.532652 | -4.730084 | 2.005069 |
| C | -6.856160 | -4.366293 | 1.971031 |
| H | -5.226668 | -5.667802 | 2.479231 |
| H | -7.618643 | -5.014341 | 2.412086 |
| C | -6.284391 | -2.314039 | 0.815243 |
| C | -7.230113 | -3.136338 | 1.379275 |
| H | -6.588944 | -1.363094 | 0.373950 |
| H | -8.280919 | -2.833154 | 1.376917 |
| C | -5.114661 | -0.718226 | -1.717978 |
| C | -5.525134 | 0.482216 | -2.364794 |
| C | -5.574200 | -1.956014 | -2.249657 |
| C | -6.419622 | -1.993126 | -3.332752 |
| H | -5.238300 | -2.890046 | -1.795235 |
| H | -6.753133 | -2.957808 | -3.725795 |
| C | -6.410672 | 0.413501 | -3.475118 |
| C | -6.856085 | -0.795909 | -3.948555 |
| H | -6.723575 | 1.346623 | -3.953800 |
| H | -7.533838 | -0.838074 | -4.805780 |
| C | 4.570801 | 3.242858 | -1.983532 |
| H | 4.179140 | 4.038115 | -1.327856 |
| H | 5.672460 | 3.273824 | -1.959212 |
| H | 4.258101 | 3.489170 | -3.015570 |
| C | 2.539243 | 1.799087 | -1.302248 |
| H | 1.985241 | 1.507852 | -2.213370 |
| H | 2.281372 | 1.065345 | -0.524674 |
| H | 2.130617 | 2.764210 | -0.969795 |
| Charge: | 0 |
| Multiplicity: | 1 |