| Title: | Mannich_S_initial_TS365_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490079 |
| 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_initial_TS365_0 | |||
| C | 3.266161 | -2.634905 | -0.197286 |
| H | 4.476976 | -4.264951 | -0.871072 |
| C | 4.400661 | -3.179765 | -0.752404 |
| C | 4.260172 | -0.386882 | -0.395727 |
| C | 3.219100 | -1.221178 | -0.032733 |
| C | 2.977256 | 1.716572 | -0.604347 |
| C | 4.105495 | 1.070811 | -0.128982 |
| C | 3.597076 | 3.781043 | 0.466173 |
| C | 2.687101 | 3.074964 | -0.284135 |
| H | 3.396635 | 4.828926 | 0.710518 |
| O | 2.083164 | 1.030628 | -1.374680 |
| O | 2.071968 | -0.668379 | 0.461748 |
| P | 1.042078 | -0.035466 | -0.664458 |
| O | -0.029008 | 0.697803 | 0.084512 |
| O | 0.693414 | -1.071640 | -1.690690 |
| H | -1.486099 | -0.112843 | 0.572016 |
| H | -3.399866 | -5.561326 | -0.492870 |
| C | -3.191792 | -4.530074 | -0.198231 |
| C | -2.641067 | -1.876641 | 0.548247 |
| C | -2.573117 | -3.657805 | -1.090451 |
| C | -3.517571 | -4.084238 | 1.081568 |
| C | -3.225537 | -2.773385 | 1.451244 |
| C | -2.296411 | -2.331458 | -0.744442 |
| H | -2.305911 | -3.979060 | -2.100540 |
| H | -3.967429 | -4.765551 | 1.807337 |
| H | -3.433672 | -2.449001 | 2.474440 |
| N | -2.359267 | -0.544223 | 0.937646 |
| C | -3.142395 | 0.162880 | 1.775158 |
| H | -4.007778 | -0.401090 | 2.130843 |
| C | -2.580336 | 1.092348 | 2.777457 |
| C | -1.639048 | 2.825561 | 4.770072 |
| C | -3.302084 | 1.276668 | 3.966459 |
| C | -1.372680 | 1.781640 | 2.596924 |
| C | -0.912698 | 2.639843 | 3.593337 |
| C | -2.837214 | 2.136905 | 4.957340 |
| H | -4.239683 | 0.732955 | 4.121264 |
| H | -0.783376 | 1.639901 | 1.685702 |
| H | 0.037481 | 3.163241 | 3.452791 |
| H | -3.409187 | 2.264730 | 5.880495 |
| H | -1.266270 | 3.499770 | 5.546430 |
| O | -1.808697 | -1.487771 | -1.671943 |
| H | -0.791795 | -1.417782 | -1.707431 |
| C | 1.375081 | 3.663127 | -0.658608 |
| C | -4.529513 | 1.578241 | 0.814213 |
| C | -4.006052 | 1.226641 | -0.437334 |
| O | -4.340213 | 0.149123 | -1.060099 |
| Si | -5.442721 | -0.620940 | -2.139905 |
| C | -6.783354 | 0.642836 | -2.466329 |
| C | -6.062579 | -2.131743 | -1.242011 |
| C | -4.448900 | -1.042404 | -3.656495 |
| O | -3.005796 | 1.923785 | -0.905569 |
| C | -2.312202 | 1.525519 | -2.093820 |
| H | -7.328255 | 0.902842 | -1.542162 |
| H | -7.518096 | 0.248716 | -3.191610 |
| H | -6.360927 | 1.571390 | -2.890390 |
| H | -6.677731 | -2.749767 | -1.921131 |
| H | -6.685885 | -1.869909 | -0.369854 |
| H | -5.219820 | -2.753112 | -0.891502 |
| H | -5.019837 | -1.708051 | -4.328536 |
| H | -4.177065 | -0.135259 | -4.223860 |
| H | -3.513770 | -1.549569 | -3.358835 |
| H | -2.750941 | 2.067330 | -2.947122 |
| H | -2.352159 | 0.436016 | -2.216058 |
| H | -1.272581 | 1.831909 | -1.934078 |
| C | 2.119231 | -3.485371 | 0.213552 |
| C | 1.647770 | -4.490048 | -0.643045 |
| C | 0.621284 | -5.342041 | -0.251248 |
| C | 0.059977 | -5.176314 | 1.010332 |
| C | 0.479320 | -4.167183 | 1.871425 |
| C | 1.507280 | -3.324717 | 1.466493 |
| H | 2.084160 | -4.594271 | -1.639566 |
| H | 0.251118 | -6.129992 | -0.907722 |
| N | -0.987503 | -6.103714 | 1.453906 |
| H | 0.007849 | -4.061447 | 2.848792 |
| H | 1.848074 | -2.535082 | 2.138156 |
| C | 0.933269 | 3.715284 | -1.987374 |
| C | -0.333008 | 4.199084 | -2.292166 |
| C | -1.160250 | 4.622579 | -1.255265 |
| C | -0.737736 | 4.619438 | 0.068558 |
| C | 0.534500 | 4.139726 | 0.355367 |
| H | 1.581259 | 3.351014 | -2.787284 |
| H | -0.699098 | 4.224925 | -3.319153 |
| N | -2.536853 | 5.030112 | -1.561221 |
| H | -1.409514 | 4.961608 | 0.856569 |
| H | 0.871095 | 4.089958 | 1.393680 |
| O | -1.427187 | -5.965809 | 2.575442 |
| O | -1.350158 | -6.960556 | 0.675263 |
| O | -3.181399 | 5.552427 | -0.677800 |
| O | -2.954158 | 4.810028 | -2.679821 |
| C | 5.480627 | -2.369882 | -1.192546 |
| C | 5.409388 | -0.955506 | -1.034729 |
| C | 6.624126 | -2.944838 | -1.812417 |
| C | 7.643056 | -2.154617 | -2.284425 |
| H | 6.672353 | -4.033133 | -1.916770 |
| H | 8.515061 | -2.607476 | -2.764402 |
| C | 6.469357 | -0.163262 | -1.556887 |
| C | 7.555634 | -0.746852 | -2.163752 |
| H | 6.409553 | 0.924505 | -1.478547 |
| H | 8.356777 | -0.117833 | -2.562030 |
| C | 5.020362 | 1.795081 | 0.705912 |
| C | 4.778081 | 3.175232 | 0.966469 |
| C | 6.146831 | 1.185194 | 1.327682 |
| C | 7.006796 | 1.916340 | 2.111495 |
| H | 6.324729 | 0.118025 | 1.184308 |
| H | 7.864104 | 1.423195 | 2.578338 |
| C | 5.693065 | 3.909005 | 1.770966 |
| C | 6.789553 | 3.298462 | 2.326859 |
| H | 5.499233 | 4.971363 | 1.948551 |
| H | 7.485437 | 3.870463 | 2.946859 |
| C | -4.251917 | 2.980882 | 1.299121 |
| H | -3.199749 | 3.265341 | 1.157770 |
| H | -4.870909 | 3.712850 | 0.747317 |
| H | -4.489709 | 3.075131 | 2.371046 |
| C | -5.860512 | 0.999311 | 1.228138 |
| H | -6.701561 | 1.602901 | 0.836080 |
| H | -5.994438 | -0.040365 | 0.889739 |
| H | -5.952176 | 1.010684 | 2.328966 |
| Charge: | 0 |
| Multiplicity: | 1 |