| Title: | Mannich_S_initial_TS9_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489927 |
| 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_TS9_0 | |||
| C | 1.431840 | -3.282506 | 0.030838 |
| H | 1.477253 | -5.002191 | -1.240722 |
| C | 2.008871 | -4.105632 | -0.907657 |
| C | 3.400790 | -1.797492 | -0.070064 |
| C | 2.172103 | -2.142332 | 0.462771 |
| C | 3.327250 | 0.648461 | 0.313068 |
| C | 4.050124 | -0.531277 | 0.376174 |
| C | 5.234171 | 1.970734 | 0.958092 |
| C | 3.912110 | 1.918872 | 0.593153 |
| H | 5.702141 | 2.938281 | 1.164187 |
| O | 2.024954 | 0.631256 | -0.084840 |
| O | 1.617066 | -1.335629 | 1.411699 |
| P | 0.841435 | 0.027699 | 0.904322 |
| O | 0.582497 | 0.875036 | 2.094536 |
| O | -0.275180 | -0.352028 | -0.044292 |
| H | -1.971331 | -0.710014 | -0.147385 |
| H | -3.707945 | -2.705249 | -5.377332 |
| C | -3.557566 | -2.329985 | -4.361272 |
| C | -3.149562 | -1.340678 | -1.765697 |
| C | -2.352694 | -1.731799 | -4.017094 |
| C | -4.561144 | -2.464495 | -3.400773 |
| C | -4.344600 | -1.981569 | -2.115733 |
| C | -2.117697 | -1.235110 | -2.726273 |
| H | -1.541565 | -1.628940 | -4.742453 |
| H | -5.505898 | -2.957711 | -3.642621 |
| H | -5.116018 | -2.131751 | -1.358195 |
| N | -2.948728 | -0.839714 | -0.458334 |
| C | -3.914135 | -0.463353 | 0.390685 |
| H | -4.916444 | -0.820039 | 0.145783 |
| C | -3.614456 | -0.427552 | 1.841218 |
| C | -3.063627 | -0.498465 | 4.584285 |
| C | -4.542975 | -0.975625 | 2.734941 |
| C | -2.417899 | 0.101355 | 2.336062 |
| C | -2.140919 | 0.062411 | 3.698750 |
| C | -4.264923 | -1.016687 | 4.099851 |
| H | -5.472285 | -1.413614 | 2.358394 |
| H | -1.680634 | 0.552031 | 1.672830 |
| H | -1.182669 | 0.461079 | 4.041742 |
| H | -4.986049 | -1.472728 | 4.783009 |
| H | -2.843726 | -0.538604 | 5.655165 |
| O | -0.929309 | -0.657407 | -2.517009 |
| H | -0.643543 | -0.549885 | -1.566756 |
| C | 3.061048 | 3.136501 | 0.473460 |
| C | -4.650230 | 1.502326 | -0.017207 |
| C | -3.387884 | 2.050758 | -0.302571 |
| O | -2.850766 | 1.795504 | -1.452464 |
| Si | -1.695877 | 2.771296 | -2.351278 |
| C | -2.258123 | 4.544047 | -2.113259 |
| C | -1.967363 | 2.180971 | -4.096482 |
| C | 0.034151 | 2.509799 | -1.742950 |
| O | -2.561981 | 2.698349 | 0.497631 |
| C | -2.919719 | 3.521590 | 1.598854 |
| H | -3.322171 | 4.675111 | -2.380429 |
| H | -1.668193 | 5.212028 | -2.767517 |
| H | -2.112096 | 4.896442 | -1.077550 |
| H | -3.028160 | 2.256918 | -4.391616 |
| H | -1.649763 | 1.128990 | -4.189571 |
| H | -1.369137 | 2.785541 | -4.802021 |
| H | 0.111209 | 2.676407 | -0.656426 |
| H | 0.399139 | 1.495681 | -1.961127 |
| H | 0.705342 | 3.230202 | -2.245137 |
| H | -2.923028 | 2.929758 | 2.527017 |
| H | -3.895311 | 4.000959 | 1.433268 |
| H | -2.140583 | 4.295562 | 1.648632 |
| C | 0.040169 | -3.504682 | 0.503125 |
| C | -0.958023 | -3.787513 | -0.440759 |
| C | -2.285990 | -3.933405 | -0.058589 |
| C | -2.609624 | -3.795532 | 1.285833 |
| C | -1.642626 | -3.541823 | 2.254454 |
| C | -0.320344 | -3.392661 | 1.855700 |
| H | -0.699848 | -3.845267 | -1.501454 |
| H | -3.067929 | -4.116757 | -0.796263 |
| N | -4.013218 | -3.874674 | 1.689371 |
| H | -1.936332 | -3.436690 | 3.300002 |
| H | 0.440526 | -3.164702 | 2.602955 |
| C | 2.047882 | 3.364854 | 1.413376 |
| C | 1.157810 | 4.417380 | 1.250165 |
| C | 1.299340 | 5.252705 | 0.146860 |
| C | 2.336294 | 5.092282 | -0.767349 |
| C | 3.216198 | 4.026722 | -0.596347 |
| H | 1.904774 | 2.665734 | 2.238140 |
| H | 0.343550 | 4.574173 | 1.957236 |
| N | 0.285884 | 6.286674 | -0.095220 |
| H | 2.420673 | 5.772899 | -1.615480 |
| H | 4.010108 | 3.856795 | -1.328650 |
| O | -4.260605 | -4.134849 | 2.845254 |
| O | -4.857410 | -3.652088 | 0.840004 |
| O | 0.461423 | 7.049748 | -1.018655 |
| O | -0.688056 | 6.305171 | 0.633811 |
| C | 3.266919 | -3.806625 | -1.491172 |
| C | 3.956587 | -2.619368 | -1.108222 |
| C | 3.821436 | -4.647052 | -2.495612 |
| C | 4.993665 | -4.313105 | -3.126831 |
| H | 3.285939 | -5.562113 | -2.766736 |
| H | 5.409064 | -4.963725 | -3.901385 |
| C | 5.149480 | -2.284406 | -1.808779 |
| C | 5.653520 | -3.108235 | -2.786717 |
| H | 5.667156 | -1.353725 | -1.571007 |
| H | 6.570700 | -2.825660 | -3.311193 |
| C | 5.397946 | -0.480889 | 0.865769 |
| C | 5.997435 | 0.784664 | 1.130971 |
| C | 6.160452 | -1.653770 | 1.126976 |
| C | 7.452992 | -1.571437 | 1.586265 |
| H | 5.702837 | -2.632348 | 0.966892 |
| H | 8.016267 | -2.487444 | 1.785639 |
| C | 7.341132 | 0.838097 | 1.592790 |
| C | 8.058624 | -0.312058 | 1.811431 |
| H | 7.791102 | 1.817365 | 1.783150 |
| H | 9.089687 | -0.259113 | 2.171871 |
| C | -5.451834 | 1.845532 | 1.219403 |
| H | -4.855838 | 1.921008 | 2.137457 |
| H | -6.021670 | 2.783848 | 1.082237 |
| H | -6.194232 | 1.047233 | 1.394917 |
| C | -5.522812 | 1.228355 | -1.231720 |
| H | -6.035563 | 2.154319 | -1.555860 |
| H | -4.948454 | 0.835723 | -2.082499 |
| H | -6.311482 | 0.497273 | -0.981713 |
| Charge: | 0 |
| Multiplicity: | 1 |