| Title: | Mannich_S_initial_TS64_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489952 |
| 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_TS64_0 | |||
| C | 2.933594 | -2.863754 | -0.415870 |
| H | 4.066015 | -4.230094 | -1.607653 |
| C | 4.028776 | -3.232507 | -1.159249 |
| C | 3.949744 | -0.659684 | 0.000263 |
| C | 2.918925 | -1.565350 | 0.167465 |
| C | 2.693148 | 1.444568 | 0.287681 |
| C | 3.816157 | 0.699284 | 0.597253 |
| C | 3.456465 | 3.320150 | 1.576490 |
| C | 2.491460 | 2.772079 | 0.763754 |
| H | 3.339018 | 4.345923 | 1.939230 |
| O | 1.724747 | 0.893707 | -0.497509 |
| O | 1.813111 | -1.198249 | 0.883885 |
| P | 0.703429 | -0.230315 | 0.145182 |
| O | -0.188681 | 0.328021 | 1.196240 |
| O | 0.119394 | -0.935850 | -1.060333 |
| H | -1.446739 | -0.280995 | -1.536089 |
| H | -0.995924 | 3.966250 | -5.542903 |
| C | -1.262094 | 3.205314 | -4.804143 |
| C | -1.903553 | 1.250719 | -2.884875 |
| C | -0.341737 | 2.224348 | -4.458987 |
| C | -2.520453 | 3.210398 | -4.203908 |
| C | -2.823003 | 2.238990 | -3.257644 |
| C | -0.631665 | 1.225718 | -3.515436 |
| H | 0.646027 | 2.182162 | -4.924658 |
| H | -3.258209 | 3.978218 | -4.445416 |
| H | -3.802175 | 2.266893 | -2.781846 |
| N | -2.236098 | 0.261401 | -1.925804 |
| C | -3.469981 | -0.060224 | -1.514495 |
| H | -4.280332 | 0.306397 | -2.150269 |
| C | -3.698589 | -1.403346 | -0.935132 |
| C | -4.205612 | -3.965342 | 0.090351 |
| C | -4.875492 | -2.087013 | -1.272006 |
| C | -2.784962 | -2.008512 | -0.060746 |
| C | -3.049201 | -3.273671 | 0.454866 |
| C | -5.120766 | -3.365678 | -0.775476 |
| H | -5.599335 | -1.618597 | -1.945909 |
| H | -1.876672 | -1.484618 | 0.239454 |
| H | -2.342403 | -3.723373 | 1.155440 |
| H | -6.030446 | -3.896948 | -1.068776 |
| H | -4.382414 | -4.971749 | 0.480799 |
| O | 0.311197 | 0.298841 | -3.336802 |
| H | 0.254942 | -0.231459 | -2.497070 |
| C | 1.252577 | 3.512083 | 0.412736 |
| C | -4.136696 | 1.352927 | 0.035147 |
| C | -4.386870 | 0.435444 | 1.066008 |
| O | -3.504046 | 0.017763 | 1.905431 |
| Si | -2.676592 | 0.269662 | 3.414660 |
| C | -4.042012 | 0.327823 | 4.704483 |
| C | -1.744458 | 1.879932 | 3.400168 |
| C | -1.625513 | -1.253805 | 3.585089 |
| O | -5.580699 | -0.122996 | 1.105577 |
| C | -5.836286 | -1.220288 | 1.970065 |
| H | -4.810953 | 1.081102 | 4.453953 |
| H | -3.613055 | 0.612286 | 5.682967 |
| H | -4.537837 | -0.649834 | 4.833477 |
| H | -2.411393 | 2.746457 | 3.250561 |
| H | -0.976246 | 1.856746 | 2.609547 |
| H | -1.241324 | 2.003943 | 4.377625 |
| H | -1.151186 | -1.285613 | 4.582549 |
| H | -2.230440 | -2.169230 | 3.461051 |
| H | -0.831929 | -1.228258 | 2.819766 |
| H | -6.773286 | -1.666409 | 1.611813 |
| H | -5.964326 | -0.867354 | 3.005564 |
| H | -5.024989 | -1.962110 | 1.916150 |
| C | 1.761316 | -3.761958 | -0.256860 |
| C | 1.100279 | -4.249907 | -1.390488 |
| C | -0.011775 | -5.076157 | -1.268103 |
| C | -0.456747 | -5.408100 | 0.006153 |
| C | 0.182738 | -4.945584 | 1.154014 |
| C | 1.289553 | -4.118970 | 1.014591 |
| H | 1.441499 | -3.944615 | -2.382679 |
| H | -0.549838 | -5.443918 | -2.142277 |
| N | -1.665552 | -6.229143 | 0.146314 |
| H | -0.195646 | -5.228540 | 2.136988 |
| H | 1.794448 | -3.737314 | 1.904620 |
| C | 0.530404 | 4.169938 | 1.417743 |
| C | -0.648262 | 4.845617 | 1.125690 |
| C | -1.100696 | 4.858794 | -0.188738 |
| C | -0.398952 | 4.234269 | -1.216047 |
| C | 0.776104 | 3.560964 | -0.907357 |
| H | 0.877265 | 4.117700 | 2.453007 |
| H | -1.233279 | 5.334422 | 1.905154 |
| N | -2.395850 | 5.486023 | -0.482862 |
| H | -0.786930 | 4.252574 | -2.236653 |
| H | 1.319273 | 3.049842 | -1.704303 |
| O | -2.128055 | -6.364038 | 1.263037 |
| O | -2.147403 | -6.706911 | -0.856135 |
| O | -2.789290 | 5.462956 | -1.630020 |
| O | -3.011170 | 5.971645 | 0.443591 |
| C | 5.109478 | -2.339835 | -1.382145 |
| C | 5.064673 | -1.028924 | -0.824400 |
| C | 6.217688 | -2.720541 | -2.187796 |
| C | 7.229591 | -1.833610 | -2.459580 |
| H | 6.242765 | -3.734437 | -2.598732 |
| H | 8.074802 | -2.134924 | -3.084551 |
| C | 6.113990 | -0.124739 | -1.151760 |
| C | 7.166155 | -0.517038 | -1.944074 |
| H | 6.075150 | 0.898896 | -0.774781 |
| H | 7.958154 | 0.197891 | -2.184189 |
| C | 4.781079 | 1.251144 | 1.502011 |
| C | 4.603334 | 2.584240 | 1.973600 |
| C | 5.897405 | 0.509994 | 1.980754 |
| C | 6.804212 | 1.075587 | 2.844755 |
| H | 6.026737 | -0.525905 | 1.660228 |
| H | 7.652432 | 0.485132 | 3.202476 |
| C | 5.566576 | 3.146465 | 2.856119 |
| C | 6.646957 | 2.413301 | 3.280655 |
| H | 5.424754 | 4.175693 | 3.199932 |
| H | 7.379113 | 2.854103 | 3.962899 |
| C | -5.370500 | 1.975566 | -0.591071 |
| H | -6.044215 | 1.222652 | -1.034841 |
| H | -5.961448 | 2.532287 | 0.159215 |
| H | -5.088414 | 2.701243 | -1.369520 |
| C | -2.917847 | 2.224304 | 0.189027 |
| H | -3.073975 | 2.997459 | 0.964733 |
| H | -2.017192 | 1.644700 | 0.453264 |
| H | -2.712585 | 2.750317 | -0.752709 |
| Charge: | 0 |
| Multiplicity: | 1 |