| Title: | Mannich_R_initial_TS56_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490270 |
| 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_TS56_0 | |||
| C | -1.506934 | -2.801674 | 0.057918 |
| H | -2.554671 | -3.785376 | -1.531435 |
| C | -1.578955 | -3.520918 | -1.116934 |
| C | 0.955759 | -2.972785 | -0.048333 |
| C | -0.200453 | -2.552381 | 0.585767 |
| C | 2.583440 | -1.320033 | 0.830008 |
| C | 2.279736 | -2.641419 | 0.548660 |
| C | 4.861399 | -1.874808 | 1.372445 |
| C | 3.895060 | -0.909212 | 1.214843 |
| H | 5.874281 | -1.578424 | 1.661937 |
| O | 1.619837 | -0.363355 | 0.677691 |
| O | -0.072531 | -1.887298 | 1.767761 |
| P | 0.374680 | -0.300632 | 1.790247 |
| O | 0.843553 | 0.046303 | 3.146569 |
| O | -0.685026 | 0.509357 | 1.065265 |
| H | -1.952752 | 0.618486 | -0.082073 |
| H | -7.196296 | 2.276695 | 1.913785 |
| C | -6.277411 | 2.036503 | 1.373101 |
| C | -3.910601 | 1.368528 | 0.024456 |
| C | -5.071116 | 1.983751 | 2.054986 |
| C | -6.316471 | 1.742889 | 0.008559 |
| C | -5.140309 | 1.404351 | -0.645600 |
| C | -3.870046 | 1.654368 | 1.406970 |
| H | -5.016280 | 2.185733 | 3.127055 |
| H | -7.263162 | 1.748734 | -0.536479 |
| H | -5.185996 | 1.135062 | -1.703770 |
| N | -2.725258 | 0.993745 | -0.656124 |
| C | -2.496728 | 1.137604 | -1.962935 |
| H | -3.375579 | 1.353473 | -2.573238 |
| C | -1.466258 | 0.320399 | -2.636793 |
| C | 0.407839 | -1.257503 | -3.996060 |
| C | -1.747571 | -0.176041 | -3.917939 |
| C | -0.234042 | 0.017753 | -2.042719 |
| C | 0.695097 | -0.760985 | -2.725046 |
| C | -0.819502 | -0.966875 | -4.591022 |
| H | -2.708752 | 0.051221 | -4.390097 |
| H | 0.009867 | 0.391790 | -1.047909 |
| H | 1.650369 | -0.988977 | -2.246399 |
| H | -1.057210 | -1.360143 | -5.583190 |
| H | 1.136177 | -1.887436 | -4.513859 |
| O | -2.768671 | 1.652233 | 2.164578 |
| H | -1.967071 | 1.213795 | 1.773611 |
| C | 4.230263 | 0.532000 | 1.368952 |
| C | -1.907395 | 3.200535 | -2.448672 |
| C | -1.021140 | 3.296819 | -1.372897 |
| O | 0.240933 | 2.996775 | -1.439610 |
| Si | 1.838587 | 3.543294 | -1.800685 |
| C | 1.810189 | 4.434913 | -3.445042 |
| C | 2.826296 | 1.971023 | -1.828095 |
| C | 2.365809 | 4.715984 | -0.447305 |
| O | -1.525441 | 3.545130 | -0.187070 |
| C | -0.687620 | 3.653849 | 0.963630 |
| H | 1.572117 | 3.761011 | -4.284647 |
| H | 2.807435 | 4.873049 | -3.635092 |
| H | 1.079607 | 5.263136 | -3.446690 |
| H | 2.635541 | 1.378533 | -0.915434 |
| H | 3.906787 | 2.194267 | -1.872781 |
| H | 2.558916 | 1.354065 | -2.702642 |
| H | 3.414995 | 5.019938 | -0.620907 |
| H | 2.313828 | 4.242728 | 0.547219 |
| H | 1.755183 | 5.636017 | -0.430167 |
| H | -0.103832 | 4.586288 | 0.909120 |
| H | -0.033679 | 2.775272 | 1.047410 |
| H | -1.374835 | 3.678089 | 1.817204 |
| C | -2.757723 | -2.316648 | 0.707698 |
| C | -3.882010 | -2.040062 | -0.091115 |
| C | -5.094419 | -1.655078 | 0.465078 |
| C | -5.174795 | -1.493490 | 1.842345 |
| C | -4.078793 | -1.723397 | 2.664876 |
| C | -2.882482 | -2.149924 | 2.098156 |
| H | -3.806287 | -2.104256 | -1.178930 |
| H | -5.967253 | -1.447693 | -0.153363 |
| N | -6.444891 | -1.057157 | 2.437481 |
| H | -4.170892 | -1.575899 | 3.741265 |
| H | -2.035550 | -2.356154 | 2.750545 |
| C | 3.527988 | 1.358081 | 2.259357 |
| C | 3.835983 | 2.710332 | 2.352638 |
| C | 4.841449 | 3.233668 | 1.544644 |
| C | 5.575945 | 2.434366 | 0.676098 |
| C | 5.266906 | 1.080164 | 0.600243 |
| H | 2.722516 | 0.942256 | 2.872909 |
| H | 3.295813 | 3.364452 | 3.038462 |
| N | 5.109775 | 4.678162 | 1.583639 |
| H | 6.359972 | 2.879414 | 0.062274 |
| H | 5.816345 | 0.440455 | -0.096032 |
| O | -7.419476 | -1.019925 | 1.716673 |
| O | -6.443066 | -0.761764 | 3.612442 |
| O | 4.520175 | 5.339103 | 2.409442 |
| O | 5.890132 | 5.127042 | 0.768727 |
| C | -0.429937 | -3.936508 | -1.830905 |
| C | 0.860262 | -3.640589 | -1.312665 |
| C | -0.549997 | -4.606140 | -3.079895 |
| C | 0.563075 | -4.940676 | -3.809396 |
| H | -1.551145 | -4.836629 | -3.456651 |
| H | 0.461410 | -5.450905 | -4.771210 |
| C | 1.994157 | -3.977235 | -2.105000 |
| H | 2.993394 | -3.721398 | -1.748458 |
| C | 1.848599 | -4.608006 | -3.317435 |
| H | 2.735554 | -4.854311 | -3.908236 |
| C | 3.262757 | -3.650340 | 0.818546 |
| C | 4.569795 | -3.255021 | 1.220995 |
| C | 2.977161 | -5.041229 | 0.727043 |
| C | 3.945273 | -5.980266 | 0.990485 |
| H | 1.969104 | -5.361929 | 0.455551 |
| H | 3.700572 | -7.044003 | 0.922847 |
| C | 5.554205 | -4.249014 | 1.475626 |
| C | 5.253358 | -5.583521 | 1.358927 |
| H | 6.556089 | -3.929862 | 1.778621 |
| H | 6.015425 | -6.340705 | 1.562993 |
| C | -3.248468 | 3.892051 | -2.323458 |
| H | -3.979181 | 3.455121 | -3.027193 |
| H | -3.665675 | 3.821917 | -1.308570 |
| H | -3.157022 | 4.963913 | -2.584243 |
| C | -1.352478 | 3.109740 | -3.846524 |
| H | -1.135707 | 4.113665 | -4.258828 |
| H | -0.434037 | 2.505916 | -3.895722 |
| H | -2.092128 | 2.639699 | -4.518638 |
| Charge: | 0 |
| Multiplicity: | 1 |