| Title: | Mannich_S_initial_TS14_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489930 |
| 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_TS14_0 | |||
| C | 1.241130 | 3.368941 | -0.047132 |
| H | 1.220678 | 5.112239 | 1.192726 |
| C | 1.787323 | 4.231920 | 0.874619 |
| C | 3.275587 | 1.977364 | 0.065668 |
| C | 2.028427 | 2.254175 | -0.461680 |
| C | 3.345320 | -0.473471 | -0.308408 |
| C | 3.991263 | 0.749310 | -0.382939 |
| C | 5.324929 | -1.669000 | -0.980501 |
| C | 4.007431 | -1.702312 | -0.595702 |
| H | 5.850518 | -2.605404 | -1.191382 |
| O | 2.047750 | -0.540552 | 0.107483 |
| O | 1.507826 | 1.401810 | -1.392243 |
| P | 0.819143 | 0.007209 | -0.853017 |
| O | 0.560603 | -0.857194 | -2.034097 |
| O | -0.295719 | 0.340316 | 0.113520 |
| H | -1.999558 | 0.666785 | 0.191876 |
| H | -3.563359 | 2.443800 | 5.554149 |
| C | -3.438101 | 2.118212 | 4.517727 |
| C | -3.101500 | 1.249166 | 1.875081 |
| C | -2.292951 | 1.426410 | 4.146502 |
| C | -4.412346 | 2.413236 | 3.561559 |
| C | -4.229891 | 1.989151 | 2.251392 |
| C | -2.091679 | 0.987562 | 2.828353 |
| H | -1.505918 | 1.199313 | 4.870053 |
| H | -5.304406 | 2.985012 | 3.829113 |
| H | -4.967746 | 2.257219 | 1.491029 |
| N | -2.964594 | 0.782049 | 0.545134 |
| C | -3.977237 | 0.415219 | -0.240983 |
| H | -4.973636 | 0.687130 | 0.111547 |
| C | -3.814314 | 0.366308 | -1.703731 |
| C | -3.549766 | 0.365264 | -4.490719 |
| C | -4.912076 | 0.673130 | -2.519296 |
| C | -2.588075 | 0.052787 | -2.301506 |
| C | -2.454930 | 0.048580 | -3.684697 |
| C | -4.776489 | 0.681000 | -3.905077 |
| H | -5.868184 | 0.948787 | -2.065862 |
| H | -1.715147 | -0.191526 | -1.697745 |
| H | -1.481049 | -0.200245 | -4.114665 |
| H | -5.632261 | 0.948886 | -4.529918 |
| H | -3.447086 | 0.372968 | -5.579702 |
| O | -0.973173 | 0.296626 | 2.585825 |
| H | -0.670114 | 0.287041 | 1.633242 |
| C | 3.258664 | -2.982633 | -0.459251 |
| C | -4.628972 | -1.662784 | 0.270790 |
| C | -3.362217 | -2.182844 | 0.021917 |
| O | -2.372615 | -2.058478 | 0.860652 |
| Si | -1.637693 | -3.051232 | 2.083083 |
| C | -2.164864 | -4.812705 | 1.714575 |
| C | -2.301304 | -2.546666 | 3.753139 |
| C | 0.189820 | -2.772840 | 1.907449 |
| O | -3.112415 | -2.701836 | -1.163576 |
| C | -1.797701 | -3.116321 | -1.525741 |
| H | -3.262514 | -4.884578 | 1.603949 |
| H | -1.881646 | -5.460323 | 2.564751 |
| H | -1.700793 | -5.244713 | 0.811575 |
| H | -3.369036 | -2.797743 | 3.871185 |
| H | -2.164138 | -1.467593 | 3.927911 |
| H | -1.739928 | -3.089892 | 4.536114 |
| H | 0.472014 | -1.761484 | 2.241183 |
| H | 0.745546 | -3.506997 | 2.518562 |
| H | 0.515330 | -2.887179 | 0.860041 |
| H | -1.049673 | -2.326520 | -1.358449 |
| H | -1.852893 | -3.334315 | -2.600513 |
| H | -1.525259 | -4.034519 | -0.981463 |
| C | -0.158819 | 3.530455 | -0.519034 |
| C | -1.160912 | 3.818188 | 0.419182 |
| C | -2.494252 | 3.908393 | 0.039599 |
| C | -2.821967 | 3.706759 | -1.295196 |
| C | -1.851422 | 3.455117 | -2.260512 |
| C | -0.522697 | 3.363841 | -1.865395 |
| H | -0.901181 | 3.924505 | 1.475619 |
| H | -3.276120 | 4.099241 | 0.774811 |
| N | -4.231890 | 3.707566 | -1.688683 |
| H | -2.147760 | 3.303508 | -3.299433 |
| H | 0.241535 | 3.137264 | -2.609700 |
| C | 2.245102 | -3.301520 | -1.373205 |
| C | 1.495439 | -4.460207 | -1.216974 |
| C | 1.769519 | -5.298869 | -0.140728 |
| C | 2.796564 | -5.030945 | 0.757824 |
| C | 3.539788 | -3.865824 | 0.590067 |
| H | 2.004310 | -2.607706 | -2.180715 |
| H | 0.695643 | -4.713718 | -1.913340 |
| N | 0.916377 | -6.473652 | 0.079726 |
| H | 2.985198 | -5.716322 | 1.585003 |
| H | 4.330586 | -3.619731 | 1.303718 |
| O | -4.497501 | 3.891156 | -2.854257 |
| O | -5.059486 | 3.503067 | -0.818268 |
| O | 1.250004 | -7.265247 | 0.932414 |
| O | -0.088496 | -6.572891 | -0.597695 |
| C | 3.058375 | 3.996984 | 1.459117 |
| C | 3.798866 | 2.836973 | 1.089446 |
| C | 3.579402 | 4.875277 | 2.449122 |
| C | 4.768553 | 4.602445 | 3.078159 |
| H | 3.004974 | 5.769170 | 2.710920 |
| H | 5.157972 | 5.281343 | 3.841833 |
| C | 5.010175 | 2.565840 | 1.785653 |
| C | 5.481118 | 3.424504 | 2.749917 |
| H | 5.568527 | 1.656947 | 1.555325 |
| H | 6.413073 | 3.191367 | 3.272602 |
| C | 5.332166 | 0.785943 | -0.892901 |
| C | 6.008138 | -0.437982 | -1.166849 |
| C | 6.013471 | 2.005410 | -1.165696 |
| C | 7.301530 | 2.005656 | -1.644419 |
| H | 5.496881 | 2.953106 | -0.999775 |
| H | 7.801492 | 2.955780 | -1.852615 |
| C | 7.345422 | -0.405994 | -1.648987 |
| C | 7.983772 | 0.787681 | -1.878541 |
| H | 7.854337 | -1.354565 | -1.845906 |
| H | 9.010528 | 0.801048 | -2.254542 |
| C | -5.740474 | -1.956030 | -0.703344 |
| H | -6.509297 | -1.163337 | -0.659746 |
| H | -5.378422 | -2.029608 | -1.738981 |
| H | -6.243774 | -2.908133 | -0.447456 |
| C | -5.049741 | -1.435268 | 1.703161 |
| H | -5.447800 | -2.369323 | 2.145883 |
| H | -4.223961 | -1.081938 | 2.336900 |
| H | -5.858677 | -0.686086 | 1.760105 |
| Charge: | 0 |
| Multiplicity: | 1 |