| Title: | Mannich_R_initial_TS22_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490252 |
| 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_initial_TS22_0 | |||
| C | 3.177162 | 2.662093 | -0.126607 |
| H | 4.002466 | 4.392397 | 0.819563 |
| C | 4.129942 | 3.326013 | 0.608584 |
| C | 4.454424 | 0.563001 | 0.121109 |
| C | 3.387103 | 1.276534 | -0.395829 |
| C | 3.367527 | -1.650424 | 0.202639 |
| C | 4.490935 | -0.909403 | -0.119260 |
| C | 4.355062 | -3.705782 | -0.560707 |
| C | 3.273805 | -3.053448 | -0.024075 |
| H | 4.305921 | -4.783846 | -0.742194 |
| O | 2.265570 | -1.027689 | 0.715454 |
| O | 2.457970 | 0.616619 | -1.143987 |
| P | 1.286337 | -0.218615 | -0.337202 |
| O | 0.643243 | -1.142716 | -1.330431 |
| O | 0.440526 | 0.708648 | 0.479225 |
| H | -1.107285 | 1.279763 | -0.344980 |
| H | -4.085747 | 1.496271 | -5.440340 |
| C | -3.688870 | 1.468532 | -4.421913 |
| C | -2.640088 | 1.386527 | -1.809872 |
| C | -2.390370 | 1.029549 | -4.192011 |
| C | -4.463729 | 1.897539 | -3.345995 |
| C | -3.935118 | 1.863858 | -2.060737 |
| C | -1.840855 | 0.982786 | -2.904624 |
| H | -1.743868 | 0.709837 | -5.012922 |
| H | -5.470179 | 2.293528 | -3.504438 |
| H | -4.528272 | 2.278510 | -1.243438 |
| N | -2.129030 | 1.351907 | -0.491190 |
| C | -2.930375 | 1.222330 | 0.586898 |
| H | -3.985416 | 1.289032 | 0.321381 |
| C | -2.650018 | 1.861651 | 1.893277 |
| C | -2.309785 | 3.128235 | 4.372755 |
| C | -3.757014 | 2.306158 | 2.630525 |
| C | -1.363785 | 2.065230 | 2.410673 |
| C | -1.202563 | 2.692687 | 3.643316 |
| C | -3.592359 | 2.937086 | 3.860389 |
| H | -4.764875 | 2.184672 | 2.221028 |
| H | -0.491562 | 1.718575 | 1.851290 |
| H | -0.193450 | 2.840527 | 4.038836 |
| H | -4.466912 | 3.289407 | 4.414510 |
| H | -2.172987 | 3.622378 | 5.339064 |
| O | -0.544300 | 0.655223 | -2.796034 |
| H | -0.283502 | -0.129593 | -2.232524 |
| C | 1.959872 | -3.698388 | 0.243601 |
| C | -2.941689 | -0.863969 | 1.036689 |
| C | -4.301210 | -0.835631 | 1.356955 |
| O | -5.267029 | -0.839004 | 0.480546 |
| Si | -6.070222 | -1.983115 | -0.557675 |
| C | -5.892409 | -3.646786 | 0.265337 |
| C | -5.359088 | -1.896235 | -2.279765 |
| C | -7.826425 | -1.343677 | -0.530813 |
| O | -4.653479 | -0.638740 | 2.612087 |
| C | -6.016478 | -0.445242 | 2.944757 |
| H | -4.846038 | -3.997245 | 0.317421 |
| H | -6.457413 | -4.406072 | -0.305921 |
| H | -6.301365 | -3.632884 | 1.291501 |
| H | -6.098426 | -2.301839 | -2.995056 |
| H | -4.433082 | -2.484701 | -2.383996 |
| H | -5.142323 | -0.853183 | -2.575408 |
| H | -8.479416 | -1.973763 | -1.161012 |
| H | -7.874136 | -0.312943 | -0.924730 |
| H | -8.243992 | -1.340914 | 0.491104 |
| H | -6.461957 | 0.369956 | 2.352753 |
| H | -6.024499 | -0.185376 | 4.011517 |
| H | -6.591473 | -1.372211 | 2.783029 |
| C | 1.885413 | 3.292729 | -0.512026 |
| C | 1.101961 | 3.888795 | 0.487381 |
| C | -0.189783 | 4.324081 | 0.220766 |
| C | -0.679901 | 4.190209 | -1.074059 |
| C | 0.092602 | 3.663626 | -2.103118 |
| C | 1.371870 | 3.203927 | -1.812099 |
| H | 1.484879 | 3.939703 | 1.510088 |
| H | -0.830932 | 4.725774 | 1.006322 |
| N | -2.072017 | 4.561754 | -1.349781 |
| H | -0.327809 | 3.571893 | -3.104812 |
| H | 1.956802 | 2.726308 | -2.599343 |
| C | 1.179378 | -4.142087 | -0.829108 |
| C | -0.133450 | -4.551960 | -0.629696 |
| C | -0.652140 | -4.521924 | 0.660747 |
| C | 0.120115 | -4.146710 | 1.758439 |
| C | 1.426424 | -3.732005 | 1.539313 |
| H | 1.580628 | -4.087007 | -1.843243 |
| H | -0.769371 | -4.844467 | -1.465323 |
| N | -2.071840 | -4.817852 | 0.860803 |
| H | -0.314818 | -4.150511 | 2.758266 |
| H | 2.030529 | -3.383279 | 2.380008 |
| O | -2.828478 | 4.648632 | -0.401994 |
| O | -2.390836 | 4.744115 | -2.503522 |
| O | -2.735443 | -5.104868 | -0.118069 |
| O | -2.525098 | -4.725828 | 1.982658 |
| C | 5.259735 | 2.653657 | 1.145861 |
| C | 5.407613 | 1.249619 | 0.943420 |
| C | 6.215380 | 3.349225 | 1.936710 |
| C | 7.257405 | 2.683903 | 2.533961 |
| H | 6.097061 | 4.428940 | 2.070859 |
| H | 7.984048 | 3.229076 | 3.142832 |
| C | 6.477581 | 0.585161 | 1.606233 |
| H | 6.578737 | -0.497139 | 1.504490 |
| C | 7.377754 | 1.282526 | 2.376045 |
| H | 8.190960 | 0.748205 | 2.875498 |
| C | 5.596022 | -1.585199 | -0.735719 |
| C | 5.532631 | -2.997927 | -0.924799 |
| C | 6.744984 | -0.894801 | -1.214058 |
| C | 7.788031 | -1.572365 | -1.798518 |
| H | 6.790063 | 0.192143 | -1.120264 |
| H | 8.658416 | -1.018040 | -2.160841 |
| C | 6.633701 | -3.671781 | -1.521181 |
| C | 7.741554 | -2.979445 | -1.943720 |
| H | 6.576142 | -4.757163 | -1.649036 |
| H | 8.579895 | -3.508463 | -2.405483 |
| C | -1.951049 | -1.092172 | 2.152539 |
| H | -0.958480 | -0.724231 | 1.845891 |
| H | -2.244755 | -0.589413 | 3.085149 |
| H | -1.875734 | -2.176753 | 2.353889 |
| C | -2.560821 | -1.456224 | -0.297688 |
| H | -2.719966 | -2.550011 | -0.302569 |
| H | -3.137967 | -1.030743 | -1.129638 |
| H | -1.491966 | -1.285658 | -0.502997 |
| Charge: | 0 |
| Multiplicity: | 1 |