| Title: | Mannich_R_second_TS189 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490531 |
| 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_R_second_TS189 | |||
| C | 0.385579 | 3.156202 | -0.407617 |
| H | 0.014503 | 4.781234 | 0.938296 |
| C | 0.724041 | 4.014748 | 0.616884 |
| C | 2.624761 | 2.126251 | -0.224565 |
| C | 1.381860 | 2.220210 | -0.830521 |
| C | 3.152956 | -0.239778 | -0.703953 |
| C | 3.579972 | 1.074539 | -0.674512 |
| C | 5.351031 | -1.062145 | -1.232045 |
| C | 4.033783 | -1.329206 | -0.959657 |
| H | 6.046255 | -1.886022 | -1.419167 |
| O | 1.847493 | -0.533973 | -0.439195 |
| O | 1.105895 | 1.387958 | -1.872216 |
| P | 0.707239 | -0.193147 | -1.607668 |
| O | 0.903864 | -0.948723 | -2.859952 |
| O | -0.583774 | -0.252699 | -0.812203 |
| H | -1.731929 | 0.407348 | 0.287917 |
| H | -7.160697 | 0.872867 | -1.816494 |
| C | -6.229832 | 0.784473 | -1.250841 |
| C | -3.811974 | 0.591561 | 0.152808 |
| C | -5.145006 | 0.124366 | -1.808743 |
| C | -6.113669 | 1.368518 | 0.012447 |
| C | -4.907924 | 1.276562 | 0.692858 |
| C | -3.922241 | 0.009072 | -1.128449 |
| H | -5.203216 | -0.320465 | -2.804844 |
| H | -6.947344 | 1.923359 | 0.448351 |
| H | -4.804880 | 1.775510 | 1.660076 |
| N | -2.585336 | 0.526966 | 0.856917 |
| C | -2.453561 | 0.507244 | 2.183122 |
| H | -3.347284 | 0.771630 | 2.751928 |
| C | -1.172847 | 0.873737 | 2.817468 |
| C | 1.213943 | 1.607870 | 4.091873 |
| C | -1.199176 | 1.530449 | 4.056006 |
| C | 0.065296 | 0.595060 | 2.222378 |
| C | 1.247210 | 0.945562 | 2.864701 |
| C | -0.013476 | 1.906121 | 4.683743 |
| H | -2.158728 | 1.759513 | 4.529793 |
| H | 0.117907 | 0.103669 | 1.249818 |
| H | 2.202053 | 0.705328 | 2.392148 |
| H | -0.049387 | 2.431649 | 5.641944 |
| H | 2.147809 | 1.900246 | 4.579860 |
| O | -2.960580 | -0.688870 | -1.739379 |
| H | -2.034778 | -0.559591 | -1.388808 |
| C | 3.458597 | -2.701079 | -0.872619 |
| C | -2.856974 | -1.538735 | 2.974237 |
| C | -1.929041 | -2.107359 | 2.105242 |
| O | -2.194244 | -2.315277 | 0.851326 |
| Si | -2.549725 | -3.693044 | -0.154474 |
| C | -1.420095 | -3.588493 | -1.626244 |
| C | -4.358769 | -3.585819 | -0.593683 |
| C | -2.235846 | -5.198912 | 0.916891 |
| O | -0.698160 | -2.310786 | 2.534302 |
| C | 0.339349 | -2.673056 | 1.628945 |
| H | -1.356923 | -4.576354 | -2.118017 |
| H | -0.399246 | -3.284694 | -1.343313 |
| H | -1.785827 | -2.849988 | -2.358069 |
| H | -4.611677 | -4.391029 | -1.307829 |
| H | -4.590193 | -2.621660 | -1.075398 |
| H | -5.005352 | -3.704961 | 0.292598 |
| H | -2.587183 | -6.099558 | 0.380824 |
| H | -2.800200 | -5.139310 | 1.865400 |
| H | -1.173633 | -5.372741 | 1.158888 |
| H | 0.236587 | -2.143936 | 0.671739 |
| H | 0.335112 | -3.763635 | 1.472195 |
| H | 1.278384 | -2.377283 | 2.114447 |
| C | -0.981244 | 3.208631 | -0.999222 |
| C | -2.060802 | 3.603340 | -0.188577 |
| C | -3.345809 | 3.729618 | -0.699157 |
| C | -3.569738 | 3.406182 | -2.031536 |
| C | -2.536646 | 2.981950 | -2.858415 |
| C | -1.246184 | 2.902365 | -2.345395 |
| H | -1.900058 | 3.797470 | 0.874440 |
| H | -4.180702 | 4.047379 | -0.075210 |
| N | -4.932252 | 3.507612 | -2.571396 |
| H | -2.746658 | 2.727081 | -3.897690 |
| H | -0.435080 | 2.595648 | -3.004081 |
| C | 2.689429 | -3.209783 | -1.925553 |
| C | 1.995540 | -4.405285 | -1.775316 |
| C | 2.067894 | -5.073150 | -0.557561 |
| C | 2.875976 | -4.625375 | 0.483843 |
| C | 3.579150 | -3.437787 | 0.312924 |
| H | 2.563731 | -2.623788 | -2.837422 |
| H | 1.360607 | -4.792389 | -2.572520 |
| N | 1.199014 | -6.235676 | -0.332759 |
| H | 2.916010 | -5.184497 | 1.419467 |
| H | 4.192735 | -3.047470 | 1.129663 |
| O | -5.772672 | 4.040308 | -1.877775 |
| O | -5.134357 | 3.056665 | -3.677457 |
| O | 0.610784 | -6.699420 | -1.284188 |
| O | 1.094825 | -6.642929 | 0.807891 |
| C | 1.960519 | 3.934969 | 1.300712 |
| C | 2.918664 | 2.962418 | 0.902596 |
| C | 2.230209 | 4.773183 | 2.417593 |
| C | 3.386533 | 4.630328 | 3.142546 |
| H | 1.486251 | 5.524003 | 2.700669 |
| H | 3.581848 | 5.273445 | 4.005104 |
| C | 4.097760 | 2.824066 | 1.688748 |
| H | 4.828159 | 2.055383 | 1.430796 |
| C | 4.322364 | 3.632289 | 2.777635 |
| H | 5.233992 | 3.502159 | 3.367862 |
| C | 4.933946 | 1.357705 | -1.055119 |
| C | 5.825103 | 0.276094 | -1.317094 |
| C | 5.420678 | 2.685468 | -1.209813 |
| C | 6.725109 | 2.923744 | -1.570833 |
| H | 4.739052 | 3.523738 | -1.049322 |
| H | 7.074664 | 3.952904 | -1.691683 |
| C | 7.171939 | 0.554989 | -1.676677 |
| C | 7.617150 | 1.848541 | -1.797098 |
| H | 7.847841 | -0.284106 | -1.867950 |
| H | 8.653803 | 2.050602 | -2.080407 |
| C | -2.527815 | -1.454547 | 4.441942 |
| H | -3.092218 | -0.631892 | 4.917112 |
| H | -2.820202 | -2.387442 | 4.961131 |
| H | -1.455920 | -1.285988 | 4.620392 |
| C | -4.322600 | -1.662359 | 2.628581 |
| H | -4.912303 | -0.871977 | 3.125822 |
| H | -4.508452 | -1.588777 | 1.547049 |
| H | -4.726527 | -2.630914 | 2.982901 |
| Charge: | 0 |
| Multiplicity: | 1 |