| Title: | Mannich_S_initial_TS260_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490037 |
| 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_TS260_0 | |||
| C | 1.049458 | -3.561817 | -0.770137 |
| H | 1.286710 | -5.374060 | -1.874309 |
| C | 1.791409 | -4.512175 | -1.427068 |
| C | 3.092470 | -2.290191 | -0.274925 |
| C | 1.722948 | -2.455024 | -0.178330 |
| C | 3.317261 | 0.157508 | 0.054781 |
| C | 3.754640 | -1.118741 | 0.363610 |
| C | 5.186325 | 1.157797 | 1.189138 |
| C | 4.059937 | 1.322785 | 0.415953 |
| H | 5.770009 | 2.036220 | 1.480926 |
| O | 2.170353 | 0.310808 | -0.672844 |
| O | 0.981906 | -1.569473 | 0.548914 |
| P | 0.729667 | -0.014127 | 0.061206 |
| O | 0.514176 | 0.802154 | 1.289938 |
| O | -0.298313 | -0.013883 | -1.049125 |
| H | -2.085291 | -0.051140 | -0.609089 |
| H | -4.627716 | 2.141820 | -5.398119 |
| C | -4.303859 | 1.687331 | -4.457629 |
| C | -3.471835 | 0.563935 | -2.037186 |
| C | -3.111002 | 2.094379 | -3.871424 |
| C | -5.066647 | 0.680383 | -3.863118 |
| C | -4.640944 | 0.117548 | -2.664784 |
| C | -2.662337 | 1.535326 | -2.667567 |
| H | -2.482168 | 2.860397 | -4.331687 |
| H | -5.984716 | 0.322191 | -4.335553 |
| H | -5.219730 | -0.691144 | -2.209858 |
| N | -3.098976 | 0.057700 | -0.764738 |
| C | -3.964495 | -0.287026 | 0.192278 |
| H | -5.007013 | -0.349976 | -0.125399 |
| C | -3.573750 | -1.235400 | 1.251441 |
| C | -2.885172 | -3.118590 | 3.205715 |
| C | -4.553997 | -2.060685 | 1.818283 |
| C | -2.249359 | -1.356634 | 1.685973 |
| C | -1.904891 | -2.293521 | 2.652766 |
| C | -4.210763 | -2.999918 | 2.787087 |
| H | -5.588441 | -1.993690 | 1.470936 |
| H | -1.474575 | -0.693772 | 1.300104 |
| H | -0.859773 | -2.374282 | 2.962518 |
| H | -4.982385 | -3.652072 | 3.204162 |
| H | -2.614940 | -3.861438 | 3.961765 |
| O | -1.514121 | 1.989353 | -2.148400 |
| H | -0.982819 | 1.273900 | -1.695737 |
| C | 3.684829 | 2.672549 | -0.084317 |
| C | -4.672024 | 1.486745 | 1.295804 |
| C | -3.431182 | 1.704598 | 1.890541 |
| O | -2.466560 | 2.332660 | 1.281580 |
| Si | -1.928373 | 3.986782 | 1.400574 |
| C | -0.304631 | 3.961854 | 2.320224 |
| C | -3.267896 | 4.848700 | 2.390557 |
| C | -1.802302 | 4.622675 | -0.339759 |
| O | -3.180259 | 1.156898 | 3.062037 |
| C | -1.865078 | 1.185393 | 3.617334 |
| H | -0.456767 | 3.982388 | 3.413186 |
| H | 0.313476 | 4.837587 | 2.054587 |
| H | 0.255857 | 3.044048 | 2.070577 |
| H | -3.418445 | 4.371032 | 3.375715 |
| H | -4.234162 | 4.850378 | 1.856756 |
| H | -2.983558 | 5.901182 | 2.572466 |
| H | -1.268197 | 3.907874 | -0.989116 |
| H | -2.804960 | 4.766164 | -0.779505 |
| H | -1.277999 | 5.595509 | -0.363419 |
| H | -1.728745 | 2.126145 | 4.176097 |
| H | -1.089169 | 1.082414 | 2.840869 |
| H | -1.823899 | 0.337340 | 4.313945 |
| C | -0.435841 | -3.665754 | -0.724600 |
| C | -1.207017 | -2.865719 | -1.578362 |
| C | -2.591892 | -2.962388 | -1.577318 |
| C | -3.197872 | -3.864519 | -0.708268 |
| C | -2.459385 | -4.691830 | 0.130586 |
| C | -1.072189 | -4.585499 | 0.115859 |
| H | -0.715283 | -2.142219 | -2.230285 |
| H | -3.200212 | -2.339805 | -2.234614 |
| N | -4.660794 | -3.911290 | -0.640275 |
| H | -2.973627 | -5.386862 | 0.794735 |
| H | -0.472396 | -5.213339 | 0.780032 |
| C | 4.657155 | 3.479708 | -0.694698 |
| C | 4.345643 | 4.754548 | -1.157202 |
| C | 3.042673 | 5.216742 | -1.006628 |
| C | 2.055924 | 4.439501 | -0.410480 |
| C | 2.382355 | 3.171765 | 0.051915 |
| H | 5.672189 | 3.095141 | -0.826568 |
| H | 5.092443 | 5.387649 | -1.637792 |
| N | 2.696284 | 6.563992 | -1.485384 |
| H | 1.044186 | 4.832975 | -0.315088 |
| H | 1.621449 | 2.560208 | 0.538608 |
| O | -5.174647 | -4.815320 | -0.020955 |
| O | -5.281153 | -3.018625 | -1.188050 |
| O | 1.565406 | 6.956855 | -1.289383 |
| O | 3.562006 | 7.203205 | -2.042052 |
| C | 3.192554 | -4.369925 | -1.600098 |
| C | 3.849425 | -3.228131 | -1.058544 |
| C | 3.937736 | -5.322948 | -2.347207 |
| C | 5.278417 | -5.142894 | -2.580223 |
| H | 3.416864 | -6.198843 | -2.746002 |
| H | 5.842427 | -5.878600 | -3.160210 |
| C | 5.232816 | -3.055367 | -1.348482 |
| C | 5.925476 | -3.985659 | -2.085532 |
| H | 5.748663 | -2.163352 | -0.989749 |
| H | 6.986138 | -3.824935 | -2.298164 |
| C | 4.866712 | -1.271774 | 1.256892 |
| C | 5.589722 | -0.116055 | 1.665487 |
| C | 5.261939 | -2.534435 | 1.779818 |
| C | 6.330786 | -2.641054 | 2.637157 |
| H | 4.696993 | -3.427055 | 1.502888 |
| H | 6.611641 | -3.620970 | 3.033367 |
| C | 6.699033 | -0.258628 | 2.543625 |
| C | 7.067215 | -1.493474 | 3.017776 |
| H | 7.250136 | 0.638223 | 2.842797 |
| H | 7.918947 | -1.592492 | 3.696417 |
| C | -5.799639 | 0.951040 | 2.140678 |
| H | -6.537565 | 0.418951 | 1.513014 |
| H | -5.444747 | 0.264465 | 2.922974 |
| H | -6.338917 | 1.781520 | 2.634842 |
| C | -5.073308 | 2.373494 | 0.141401 |
| H | -5.548799 | 3.302823 | 0.510682 |
| H | -4.215908 | 2.651861 | -0.488697 |
| H | -5.813371 | 1.870602 | -0.504175 |
| Charge: | 0 |
| Multiplicity: | 1 |