| Title: | Mannich_S_second_TS180 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490228 |
| 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_TS180 | |||
| C | 3.094639 | 2.492110 | 1.150052 |
| H | 4.277726 | 4.099888 | 1.917023 |
| C | 4.276050 | 3.072438 | 1.540128 |
| C | 4.307006 | 0.447597 | 0.478261 |
| C | 3.128689 | 1.156474 | 0.646147 |
| C | 3.344771 | -1.812938 | 0.134031 |
| C | 4.258743 | -0.852076 | -0.256395 |
| C | 3.901214 | -3.266272 | -1.694933 |
| C | 3.112827 | -3.015117 | -0.599649 |
| H | 3.751684 | -4.184574 | -2.271275 |
| O | 2.585209 | -1.593816 | 1.243864 |
| O | 1.947821 | 0.608000 | 0.255351 |
| P | 1.263066 | -0.626749 | 1.135372 |
| O | 0.255598 | -1.185931 | 0.138979 |
| O | 0.847869 | -0.240245 | 2.501198 |
| H | -1.080329 | -0.084928 | 0.096506 |
| H | -4.650941 | -1.240441 | 4.565780 |
| C | -4.107926 | -0.909217 | 3.676184 |
| C | -2.711448 | -0.088515 | 1.396832 |
| C | -3.269191 | -1.797663 | 3.013686 |
| C | -4.235519 | 0.405790 | 3.222757 |
| C | -3.528885 | 0.809232 | 2.093963 |
| C | -2.550362 | -1.409585 | 1.874771 |
| H | -3.143547 | -2.829651 | 3.350866 |
| H | -4.863336 | 1.123375 | 3.756954 |
| H | -3.574465 | 1.851290 | 1.763038 |
| N | -2.016253 | 0.336160 | 0.239414 |
| C | -2.505493 | 1.163906 | -0.679127 |
| H | -3.473750 | 1.610506 | -0.447197 |
| C | -1.619491 | 1.987658 | -1.517257 |
| C | 0.002129 | 3.658998 | -3.068255 |
| C | -2.137141 | 3.167530 | -2.070733 |
| C | -0.275727 | 1.656154 | -1.741590 |
| C | 0.525863 | 2.489780 | -2.514622 |
| C | -1.330912 | 4.001102 | -2.840079 |
| H | -3.174940 | 3.449394 | -1.870894 |
| H | 0.162289 | 0.752343 | -1.313961 |
| H | 1.574307 | 2.222676 | -2.671349 |
| H | -1.743429 | 4.927119 | -3.248651 |
| H | 0.639688 | 4.314014 | -3.669107 |
| O | -1.819101 | -2.340095 | 1.256552 |
| H | -1.028379 | -1.975403 | 0.766382 |
| C | 1.922168 | -3.832800 | -0.244786 |
| C | -3.335395 | -0.094752 | -2.389923 |
| C | -4.221970 | -0.777557 | -1.563790 |
| O | -5.455467 | -0.419862 | -1.347669 |
| Si | -6.683465 | 0.553791 | -0.653754 |
| C | -8.046439 | 0.478864 | -1.927325 |
| C | -6.087603 | 2.309440 | -0.405465 |
| C | -7.165703 | -0.243968 | 0.961512 |
| O | -3.800106 | -1.879175 | -0.987226 |
| C | -4.660505 | -2.634463 | -0.144450 |
| H | -8.358763 | -0.563587 | -2.112896 |
| H | -7.716281 | 0.911446 | -2.888065 |
| H | -8.932783 | 1.043320 | -1.586273 |
| H | -5.690324 | 2.759747 | -1.331156 |
| H | -5.324947 | 2.407277 | 0.384139 |
| H | -6.951797 | 2.924423 | -0.091695 |
| H | -7.995940 | 0.316385 | 1.429224 |
| H | -7.503008 | -1.284324 | 0.811142 |
| H | -6.320183 | -0.250657 | 1.672291 |
| H | -4.096914 | -3.539475 | 0.114384 |
| H | -5.584541 | -2.897565 | -0.684463 |
| H | -4.902117 | -2.065520 | 0.766708 |
| C | 1.787051 | 3.207333 | 1.147301 |
| C | 0.706613 | 2.712745 | 1.892907 |
| C | -0.563779 | 3.247369 | 1.734975 |
| C | -0.741380 | 4.307814 | 0.850639 |
| C | 0.326512 | 4.880579 | 0.167603 |
| C | 1.591110 | 4.318136 | 0.317619 |
| H | 0.842416 | 1.850485 | 2.550027 |
| H | -1.412402 | 2.825602 | 2.275096 |
| N | -2.096036 | 4.790682 | 0.580164 |
| H | 0.150989 | 5.717885 | -0.508212 |
| H | 2.429068 | 4.712741 | -0.263758 |
| C | 0.921866 | -4.016302 | -1.208293 |
| C | -0.314180 | -4.549060 | -0.861807 |
| C | -0.534946 | -4.907281 | 0.462761 |
| C | 0.459122 | -4.801021 | 1.429668 |
| C | 1.690000 | -4.270052 | 1.066856 |
| H | 1.085755 | -3.655389 | -2.226930 |
| H | -1.123297 | -4.634909 | -1.587364 |
| N | -1.879840 | -5.326296 | 0.870677 |
| H | 0.245447 | -5.090724 | 2.458639 |
| H | 2.460779 | -4.135306 | 1.827710 |
| O | -2.224623 | 5.825019 | -0.035367 |
| O | -3.029526 | 4.105311 | 0.961023 |
| O | -2.068024 | -5.581156 | 2.038448 |
| O | -2.737065 | -5.386658 | 0.010027 |
| C | 5.498425 | 2.346616 | 1.511224 |
| C | 5.518194 | 1.018377 | 0.992886 |
| C | 6.702675 | 2.918615 | 2.005222 |
| C | 7.874630 | 2.202614 | 2.011491 |
| H | 6.675939 | 3.941438 | 2.393552 |
| H | 8.792958 | 2.651510 | 2.400117 |
| C | 6.743252 | 0.296574 | 1.033515 |
| C | 7.888683 | 0.872065 | 1.529112 |
| H | 6.763541 | -0.734498 | 0.673110 |
| H | 8.816986 | 0.294542 | 1.557623 |
| C | 5.030761 | -1.091372 | -1.445643 |
| C | 4.877820 | -2.332249 | -2.133572 |
| C | 5.914621 | -0.125204 | -2.004029 |
| C | 6.644197 | -0.397809 | -3.136906 |
| H | 6.010058 | 0.851519 | -1.527254 |
| H | 7.315643 | 0.363964 | -3.543273 |
| C | 5.657662 | -2.590461 | -3.294227 |
| C | 6.529929 | -1.650344 | -3.784479 |
| H | 5.538727 | -3.553715 | -3.799905 |
| H | 7.121749 | -1.859166 | -4.680035 |
| C | -2.085069 | -0.840424 | -2.793580 |
| H | -1.531913 | -1.226003 | -1.919899 |
| H | -2.327745 | -1.710545 | -3.432716 |
| H | -1.412425 | -0.181173 | -3.365527 |
| C | -3.915716 | 0.877449 | -3.386960 |
| H | -4.409330 | 0.339447 | -4.219509 |
| H | -4.663765 | 1.552311 | -2.940523 |
| H | -3.121813 | 1.502997 | -3.825152 |
| Charge: | 0 |
| Multiplicity: | 1 |