| Title: | Mannich_S_initial_TS333_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490063 |
| 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_TS333_0 | |||
| C | -1.244309 | 3.369742 | 0.052179 |
| H | -1.224839 | 5.115468 | -1.184104 |
| C | -1.791161 | 4.234359 | -0.867561 |
| C | -3.277740 | 1.977023 | -0.063122 |
| C | -2.030687 | 2.253633 | 0.464666 |
| C | -3.344895 | -0.474594 | 0.305718 |
| C | -3.992116 | 0.747367 | 0.383107 |
| C | -5.322987 | -1.673308 | 0.976730 |
| C | -4.005594 | -1.704560 | 0.591440 |
| H | -5.847406 | -2.610674 | 1.186244 |
| O | -2.047504 | -0.539446 | -0.111279 |
| O | -1.509067 | 1.399513 | 1.393058 |
| P | -0.818560 | 0.007465 | 0.849422 |
| O | -0.557732 | -0.860059 | 2.027780 |
| O | 0.295123 | 0.345275 | -0.116794 |
| H | 2.001727 | 0.663920 | -0.195863 |
| H | 3.571851 | 2.461468 | -5.549566 |
| C | 3.445156 | 2.132457 | -4.514406 |
| C | 3.105358 | 1.253825 | -1.875264 |
| C | 2.297380 | 1.443617 | -4.145912 |
| C | 4.420135 | 2.420564 | -3.556843 |
| C | 4.236219 | 1.991864 | -2.248401 |
| C | 2.094176 | 1.000704 | -2.829426 |
| H | 1.509434 | 1.222393 | -4.870283 |
| H | 5.314020 | 2.990629 | -3.821927 |
| H | 4.974763 | 2.255327 | -1.487004 |
| N | 2.967059 | 0.780954 | -0.547478 |
| C | 3.979080 | 0.413574 | 0.239007 |
| H | 4.975711 | 0.684445 | -0.113437 |
| C | 3.816720 | 0.363219 | 1.701588 |
| C | 3.554958 | 0.359098 | 4.488799 |
| C | 4.916518 | 0.664392 | 2.516573 |
| C | 2.589635 | 0.054310 | 2.300016 |
| C | 2.458001 | 0.048368 | 3.683381 |
| C | 4.782427 | 0.670717 | 3.902474 |
| H | 5.873266 | 0.936623 | 2.062420 |
| H | 1.715004 | -0.185595 | 1.696872 |
| H | 1.483666 | -0.197304 | 4.114112 |
| H | 5.639906 | 0.934033 | 4.526898 |
| H | 3.453409 | 0.365372 | 5.577897 |
| O | 0.971965 | 0.314801 | -2.589480 |
| H | 0.667616 | 0.303850 | -1.637343 |
| C | -3.255912 | -2.984183 | 0.453593 |
| C | 4.629952 | -1.665982 | -0.274603 |
| C | 3.363209 | -2.183626 | -0.021369 |
| O | 2.370799 | -2.058131 | -0.856628 |
| Si | 1.631951 | -3.046146 | -2.080542 |
| C | 2.154028 | -4.809869 | -1.716030 |
| C | 2.292766 | -2.539459 | -3.751065 |
| C | -0.194053 | -2.761392 | -1.901997 |
| O | 3.116588 | -2.701159 | 1.165484 |
| C | 1.803113 | -3.116022 | 1.531588 |
| H | 1.694381 | -5.239424 | -0.809586 |
| H | 3.252078 | -4.886465 | -1.612838 |
| H | 1.862072 | -5.456543 | -2.563964 |
| H | 2.158245 | -1.459447 | -3.922253 |
| H | 1.726607 | -3.078422 | -4.533548 |
| H | 3.359183 | -2.793699 | -3.873920 |
| H | -0.472037 | -1.746901 | -2.229729 |
| H | -0.753538 | -3.489517 | -2.516846 |
| H | -0.519359 | -2.880130 | -0.855076 |
| H | 1.529414 | -4.033848 | 0.987327 |
| H | 1.054074 | -2.326438 | 1.367412 |
| H | 1.862027 | -3.335155 | 2.605942 |
| C | 0.155892 | 3.530378 | 0.523462 |
| C | 1.157862 | 3.815187 | -0.415652 |
| C | 2.491535 | 3.903322 | -0.036810 |
| C | 2.819358 | 3.702915 | 1.298128 |
| C | 1.848918 | 3.454381 | 2.264356 |
| C | 0.519879 | 3.364852 | 1.869917 |
| H | 0.897623 | 3.920380 | -1.472097 |
| H | 3.273645 | 4.090113 | -0.772851 |
| N | 4.229581 | 3.701409 | 1.690552 |
| H | 2.145660 | 3.303844 | 3.303306 |
| H | -0.244480 | 3.140544 | 2.614786 |
| C | -3.534943 | -3.865400 | -0.597949 |
| C | -2.791547 | -5.030316 | -0.766250 |
| C | -1.766679 | -5.300272 | 0.134212 |
| C | -1.494657 | -4.463628 | 1.212530 |
| C | -2.244285 | -3.304907 | 1.369046 |
| H | -4.324280 | -3.617940 | -1.312756 |
| H | -2.978317 | -5.714579 | -1.594852 |
| N | -0.914407 | -6.475835 | -0.086260 |
| H | -0.696794 | -4.718329 | 1.910627 |
| H | -2.005170 | -2.612618 | 2.178344 |
| O | 4.496546 | 3.883344 | 2.856074 |
| O | 5.056082 | 3.496503 | 0.819168 |
| O | 0.086113 | -6.580334 | 0.596687 |
| O | -1.244668 | -7.262801 | -0.944593 |
| C | -3.062211 | 3.999824 | -1.452243 |
| C | -3.801667 | 2.838314 | -1.085140 |
| C | -3.583973 | 4.879918 | -2.440229 |
| C | -4.772800 | 4.607423 | -3.070041 |
| H | -3.010338 | 5.774931 | -2.699917 |
| H | -5.162791 | 5.287726 | -3.832174 |
| C | -5.012401 | 2.567443 | -1.782460 |
| C | -5.484085 | 3.427880 | -2.744805 |
| H | -5.569400 | 1.656983 | -1.555201 |
| H | -6.415536 | 3.194799 | -3.268401 |
| C | -5.332700 | 0.781732 | 0.894117 |
| C | -6.007439 | -0.443407 | 1.165700 |
| C | -6.014772 | 1.999889 | 1.170825 |
| C | -7.302484 | 1.997814 | 1.650462 |
| H | -5.498929 | 2.948470 | 1.007861 |
| H | -7.802956 | 2.946978 | 1.861788 |
| C | -7.344466 | -0.413830 | 1.648719 |
| C | -7.983676 | 0.778707 | 1.881709 |
| H | -7.852353 | -1.363353 | 1.843712 |
| H | -9.010149 | 0.790298 | 2.258545 |
| C | 5.743480 | -1.959701 | 0.696981 |
| H | 5.383641 | -2.029263 | 1.733719 |
| H | 6.243413 | -2.913965 | 0.442527 |
| H | 6.514385 | -1.169288 | 0.649086 |
| C | 5.046273 | -1.437760 | -1.708046 |
| H | 5.440230 | -2.372181 | -2.153665 |
| H | 4.219018 | -1.081462 | -2.338187 |
| H | 5.856866 | -0.690521 | -1.766848 |
| Charge: | 0 |
| Multiplicity: | 1 |