| Title: | Mannich_S_initial_TS36_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489941 |
| 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_TS36_0 | |||
| C | 2.508968 | -2.766627 | 0.611642 |
| H | 3.174575 | -4.716762 | 0.036899 |
| C | 3.412885 | -3.649130 | 0.066990 |
| C | 4.055366 | -0.904285 | 0.139709 |
| C | 2.866196 | -1.386945 | 0.658697 |
| C | 3.331533 | 1.413338 | -0.300578 |
| C | 4.301690 | 0.564755 | 0.202890 |
| C | 4.556093 | 3.371909 | 0.360671 |
| C | 3.420911 | 2.831783 | -0.196276 |
| H | 4.656481 | 4.459071 | 0.436813 |
| O | 2.212190 | 0.880610 | -0.871397 |
| O | 1.971585 | -0.505352 | 1.193361 |
| P | 1.020142 | 0.335333 | 0.133642 |
| O | 0.346985 | 1.430540 | 0.875738 |
| O | 0.239103 | -0.662776 | -0.691846 |
| H | -1.274187 | -1.476430 | -0.549741 |
| H | -2.131630 | -4.944404 | -5.210884 |
| C | -2.130439 | -4.326311 | -4.308528 |
| C | -2.119042 | -2.714353 | -2.021988 |
| C | -1.250434 | -3.256553 | -4.210014 |
| C | -2.995169 | -4.620320 | -3.251336 |
| C | -2.973775 | -3.820438 | -2.115710 |
| C | -1.216257 | -2.433644 | -3.072933 |
| H | -0.557222 | -3.013166 | -5.018955 |
| H | -3.672711 | -5.476282 | -3.303219 |
| H | -3.614594 | -4.063000 | -1.263736 |
| N | -2.168787 | -1.888630 | -0.869800 |
| C | -3.300263 | -1.503705 | -0.269030 |
| H | -4.196214 | -2.059676 | -0.557447 |
| C | -3.261183 | -1.079278 | 1.148310 |
| C | -3.228943 | -0.367497 | 3.855527 |
| C | -4.261793 | -1.540557 | 2.012567 |
| C | -2.257014 | -0.244313 | 1.647754 |
| C | -2.239270 | 0.106770 | 2.993212 |
| C | -4.240214 | -1.192579 | 3.361940 |
| H | -5.038914 | -2.212650 | 1.636915 |
| H | -1.480660 | 0.164169 | 0.999767 |
| H | -1.434361 | 0.753257 | 3.353310 |
| H | -5.006301 | -1.588327 | 4.033969 |
| H | -3.209740 | -0.101327 | 4.916395 |
| O | -0.365219 | -1.402686 | -3.091073 |
| H | -0.080976 | -1.075870 | -2.191620 |
| C | 2.252273 | 3.670766 | -0.566273 |
| C | -3.967130 | 0.208896 | -1.404714 |
| C | -4.775359 | 0.730315 | -0.389852 |
| O | -4.423134 | 1.620816 | 0.478637 |
| Si | -3.942318 | 3.295452 | 0.579714 |
| C | -4.120910 | 4.021282 | -1.129614 |
| C | -2.247074 | 3.385004 | 1.325732 |
| C | -5.214775 | 4.018432 | 1.745805 |
| O | -5.962197 | 0.173020 | -0.197440 |
| C | -6.766248 | 0.610357 | 0.887682 |
| H | -3.328455 | 3.693908 | -1.820572 |
| H | -4.059162 | 5.122864 | -1.066481 |
| H | -5.097727 | 3.761516 | -1.576139 |
| H | -1.460043 | 2.798931 | 0.816743 |
| H | -2.276774 | 3.042057 | 2.374660 |
| H | -1.938529 | 4.446875 | 1.324607 |
| H | -4.957378 | 5.067784 | 1.977787 |
| H | -6.229732 | 4.011428 | 1.310934 |
| H | -5.239676 | 3.458781 | 2.697623 |
| H | -7.073724 | 1.659369 | 0.745522 |
| H | -6.227629 | 0.507154 | 1.842382 |
| H | -7.650982 | -0.040081 | 0.877168 |
| C | 1.162967 | -3.213718 | 1.055975 |
| C | 0.406557 | -4.044253 | 0.216495 |
| C | -0.879802 | -4.436881 | 0.566429 |
| C | -1.404563 | -3.996013 | 1.775399 |
| C | -0.672499 | -3.194903 | 2.646735 |
| C | 0.607173 | -2.800455 | 2.277224 |
| H | 0.813156 | -4.349814 | -0.751043 |
| H | -1.481080 | -5.054298 | -0.101536 |
| N | -2.781385 | -4.347397 | 2.125693 |
| H | -1.120789 | -2.866640 | 3.585618 |
| H | 1.177774 | -2.146344 | 2.938018 |
| C | 1.742157 | 4.572919 | 0.377031 |
| C | 0.591289 | 5.305390 | 0.117935 |
| C | -0.046459 | 5.130755 | -1.105373 |
| C | 0.452190 | 4.268776 | -2.078925 |
| C | 1.599821 | 3.537509 | -1.800533 |
| H | 2.229356 | 4.663252 | 1.350930 |
| H | 0.172617 | 5.988388 | 0.857734 |
| N | -1.295263 | 5.851331 | -1.365398 |
| H | -0.067921 | 4.167907 | -3.032239 |
| H | 1.983584 | 2.837140 | -2.544142 |
| O | -3.101603 | -4.298516 | 3.291926 |
| O | -3.534309 | -4.653913 | 1.219304 |
| O | -1.736109 | 5.837046 | -2.494366 |
| O | -1.832892 | 6.411125 | -0.428259 |
| C | 4.641695 | -3.211277 | -0.491125 |
| C | 4.957318 | -1.821556 | -0.492070 |
| C | 5.542218 | -4.132981 | -1.093219 |
| C | 6.693340 | -3.698670 | -1.702165 |
| H | 5.292776 | -5.198339 | -1.073251 |
| H | 7.376190 | -4.415346 | -2.166824 |
| C | 6.141952 | -1.401581 | -1.159654 |
| C | 6.985954 | -2.314220 | -1.745562 |
| H | 6.376146 | -0.336383 | -1.211706 |
| H | 7.888798 | -1.966776 | -2.255735 |
| C | 5.450303 | 1.134421 | 0.845221 |
| C | 5.591535 | 2.552664 | 0.880782 |
| C | 6.444154 | 0.345216 | 1.489893 |
| C | 7.537763 | 0.928446 | 2.083513 |
| H | 6.329482 | -0.740090 | 1.516778 |
| H | 8.286728 | 0.299917 | 2.573562 |
| C | 6.741683 | 3.126134 | 1.490218 |
| C | 7.699909 | 2.334700 | 2.073195 |
| H | 6.842659 | 4.215806 | 1.496616 |
| H | 8.578238 | 2.786296 | 2.542701 |
| C | -4.648621 | -0.495584 | -2.561005 |
| H | -5.503189 | -1.109936 | -2.238700 |
| H | -5.022688 | 0.245246 | -3.292796 |
| H | -3.933181 | -1.144767 | -3.090291 |
| C | -2.682952 | 0.910705 | -1.755217 |
| H | -2.848729 | 1.665706 | -2.544989 |
| H | -2.202204 | 1.400664 | -0.893985 |
| H | -1.956554 | 0.189018 | -2.161945 |
| Charge: | 0 |
| Multiplicity: | 1 |