| Title: | Mannich_S_second_TS77 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490171 |
| 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_TS77 | |||
| C | -2.884215 | -3.354115 | 0.028815 |
| H | -3.507332 | -5.219529 | 0.868494 |
| C | -3.803730 | -4.202113 | 0.594625 |
| C | -4.563126 | -1.555858 | -0.048700 |
| C | -3.293882 | -2.033957 | -0.324070 |
| C | -3.988173 | 0.830374 | 0.169208 |
| C | -4.852449 | -0.123736 | -0.341968 |
| C | -5.256376 | 2.633549 | -0.791369 |
| C | -4.165890 | 2.227250 | -0.058825 |
| H | -5.427116 | 3.701003 | -0.962553 |
| O | -2.905557 | 0.432265 | 0.890816 |
| O | -2.377424 | -1.212658 | -0.903147 |
| P | -1.575788 | -0.111330 | 0.055128 |
| O | -1.014387 | 0.930516 | -0.842809 |
| O | -0.762615 | -0.855927 | 1.080299 |
| H | 4.026418 | -1.586468 | 1.172599 |
| H | 1.218037 | 3.089970 | 3.164978 |
| C | 1.882470 | 2.314499 | 2.774740 |
| C | 3.575070 | 0.366065 | 1.716246 |
| C | 1.361084 | 1.089030 | 2.376142 |
| C | 3.252357 | 2.567203 | 2.673204 |
| C | 4.093227 | 1.586350 | 2.158615 |
| C | 2.198595 | 0.096087 | 1.843048 |
| H | 0.292377 | 0.876663 | 2.446214 |
| H | 3.663940 | 3.522992 | 3.006670 |
| H | 5.168066 | 1.777681 | 2.107887 |
| N | 4.397077 | -0.634600 | 1.134210 |
| C | 5.530603 | -0.379331 | 0.477072 |
| H | 5.854267 | 0.660536 | 0.535128 |
| C | 6.612889 | -1.363906 | 0.337597 |
| C | 8.767440 | -3.134742 | 0.056593 |
| C | 7.927751 | -0.881033 | 0.240818 |
| C | 6.391039 | -2.747469 | 0.303511 |
| C | 7.464146 | -3.622203 | 0.161347 |
| C | 8.998324 | -1.759839 | 0.101362 |
| H | 8.115647 | 0.195389 | 0.292779 |
| H | 5.381057 | -3.157398 | 0.368044 |
| H | 7.275555 | -4.698519 | 0.128627 |
| H | 10.017241 | -1.369108 | 0.033585 |
| H | 9.605854 | -3.828036 | -0.055229 |
| O | 1.757012 | -1.092832 | 1.431131 |
| H | 0.747600 | -1.072706 | 1.314111 |
| C | -3.139172 | 3.186136 | 0.421118 |
| C | 5.243694 | -0.013870 | -1.786250 |
| C | 3.933142 | 0.384581 | -1.539458 |
| O | 3.630899 | 1.591304 | -1.162737 |
| Si | 2.956003 | 3.106789 | -1.642812 |
| C | 1.368974 | 3.363768 | -0.720587 |
| C | 2.761613 | 3.007509 | -3.502138 |
| C | 4.245096 | 4.354538 | -1.120514 |
| O | 2.986979 | -0.525178 | -1.542890 |
| C | 1.618586 | -0.134244 | -1.410658 |
| H | 0.551849 | 2.668529 | -0.986421 |
| H | 1.030134 | 4.400008 | -0.901320 |
| H | 1.553026 | 3.260085 | 0.363461 |
| H | 2.022326 | 2.239711 | -3.790366 |
| H | 3.721203 | 2.770139 | -3.995166 |
| H | 2.406817 | 3.974334 | -3.902383 |
| H | 5.190869 | 4.240052 | -1.678133 |
| H | 3.874316 | 5.383198 | -1.279434 |
| H | 4.457308 | 4.242490 | -0.042048 |
| H | 1.473099 | 0.540725 | -0.560582 |
| H | 1.057024 | -1.059687 | -1.244820 |
| H | 1.273942 | 0.352355 | -2.336411 |
| C | -1.440948 | -3.684690 | -0.084449 |
| C | -0.720248 | -3.945215 | 1.087583 |
| C | 0.665248 | -4.022277 | 1.068773 |
| C | 1.318238 | -3.867419 | -0.149203 |
| C | 0.627255 | -3.691229 | -1.346421 |
| C | -0.756600 | -3.590084 | -1.303852 |
| H | -1.250716 | -3.993828 | 2.041262 |
| H | 1.242591 | -4.141474 | 1.985290 |
| N | 2.774056 | -3.818541 | -0.167386 |
| H | 1.179269 | -3.588809 | -2.281456 |
| H | -1.312967 | -3.386820 | -2.221041 |
| C | -2.628284 | 4.149398 | -0.458867 |
| C | -1.603449 | 5.002680 | -0.070319 |
| C | -1.080050 | 4.878098 | 1.212120 |
| C | -1.593982 | 3.961868 | 2.125493 |
| C | -2.624572 | 3.122170 | 1.725161 |
| H | -3.007618 | 4.196691 | -1.482653 |
| H | -1.184506 | 5.737531 | -0.758118 |
| N | 0.068886 | 5.704972 | 1.596248 |
| H | -1.180579 | 3.907187 | 3.132996 |
| H | -3.019682 | 2.386758 | 2.427173 |
| O | 3.339831 | -3.856317 | -1.238202 |
| O | 3.352737 | -3.729397 | 0.903190 |
| O | 0.525469 | 5.560038 | 2.711798 |
| O | 0.510874 | 6.479028 | 0.772429 |
| C | -5.126263 | -3.771442 | 0.880672 |
| C | -5.502464 | -2.424311 | 0.601445 |
| C | -6.060854 | -4.645538 | 1.500977 |
| C | -7.308414 | -4.202794 | 1.864804 |
| H | -5.760565 | -5.679800 | 1.695814 |
| H | -8.017594 | -4.882647 | 2.345189 |
| C | -6.789672 | -1.988722 | 1.026012 |
| C | -7.667126 | -2.852982 | 1.635917 |
| H | -7.079369 | -0.947927 | 0.870259 |
| H | -8.649308 | -2.491467 | 1.953484 |
| C | -5.942031 | 0.304006 | -1.169256 |
| C | -6.159317 | 1.699455 | -1.362613 |
| C | -6.799811 | -0.609082 | -1.844648 |
| C | -7.840013 | -0.161352 | -2.623233 |
| H | -6.619187 | -1.681488 | -1.746158 |
| H | -8.483068 | -0.883128 | -3.134860 |
| C | -7.253408 | 2.132145 | -2.161787 |
| C | -8.081788 | 1.225262 | -2.775190 |
| H | -7.416037 | 3.206898 | -2.289418 |
| H | -8.916925 | 1.569265 | -3.391747 |
| C | 5.474216 | -1.344949 | -2.455433 |
| H | 6.522467 | -1.663681 | -2.329503 |
| H | 4.823379 | -2.135888 | -2.052365 |
| H | 5.280537 | -1.271520 | -3.543430 |
| C | 6.269925 | 1.059827 | -2.044223 |
| H | 6.229612 | 1.405927 | -3.095620 |
| H | 6.129244 | 1.943054 | -1.399341 |
| H | 7.287677 | 0.665496 | -1.881285 |
| Charge: | 0 |
| Multiplicity: | 1 |