| Title: | Mannich_R_initial_TS29_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490257 |
| 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_TS29_2 | |||
| C | 2.774074 | 2.789614 | -0.101334 |
| H | 3.625507 | 4.536599 | 0.790460 |
| C | 3.742232 | 3.464585 | 0.604082 |
| C | 4.079059 | 0.708443 | 0.111793 |
| C | 2.974190 | 1.401558 | -0.346433 |
| C | 3.105018 | -1.567025 | 0.128897 |
| C | 4.172000 | -0.746432 | -0.196913 |
| C | 4.191405 | -3.498412 | -0.806191 |
| C | 3.078389 | -2.953678 | -0.207614 |
| H | 4.206369 | -4.565496 | -1.048460 |
| O | 2.027322 | -1.043933 | 0.780826 |
| O | 1.986033 | 0.714654 | -0.996719 |
| P | 0.939950 | -0.073406 | 0.006792 |
| O | 0.000667 | -0.879452 | -0.838658 |
| O | 0.395244 | 0.880087 | 1.028449 |
| H | -1.284616 | 1.074457 | 0.847352 |
| H | -4.443778 | 3.855270 | -3.323902 |
| C | -4.006420 | 3.300449 | -2.490179 |
| C | -2.837763 | 1.870866 | -0.376395 |
| C | -3.184096 | 2.212011 | -2.743419 |
| C | -4.242513 | 3.704042 | -1.174374 |
| C | -3.640108 | 2.997783 | -0.141401 |
| C | -2.582050 | 1.473365 | -1.708639 |
| H | -2.972593 | 1.891345 | -3.766700 |
| H | -4.849161 | 4.585798 | -0.958417 |
| H | -3.777527 | 3.329117 | 0.891877 |
| N | -2.319874 | 1.166920 | 0.748648 |
| C | -3.116794 | 0.831725 | 1.776122 |
| H | -4.138543 | 1.215045 | 1.694501 |
| C | -2.618063 | 0.772026 | 3.169393 |
| C | -1.814271 | 0.712798 | 5.855441 |
| C | -3.511178 | 1.124855 | 4.192713 |
| C | -1.308224 | 0.402985 | 3.506770 |
| C | -0.916675 | 0.371597 | 4.843227 |
| C | -3.113781 | 1.098184 | 5.526522 |
| H | -4.532088 | 1.426557 | 3.939987 |
| H | -0.579549 | 0.178203 | 2.724552 |
| H | 0.109379 | 0.087009 | 5.092073 |
| H | -3.821372 | 1.380668 | 6.310871 |
| H | -1.497748 | 0.688480 | 6.902188 |
| O | -1.863182 | 0.422423 | -2.093773 |
| H | -1.261197 | -0.026042 | -1.433242 |
| C | 1.837291 | -3.750105 | -0.030813 |
| C | -3.806627 | -1.220169 | 1.602038 |
| C | -4.447522 | -0.894712 | 0.405926 |
| O | -3.886747 | -1.015067 | -0.753183 |
| Si | -3.763467 | -2.306409 | -1.921000 |
| C | -4.822758 | -3.671398 | -1.197429 |
| C | -1.998825 | -2.827933 | -2.148828 |
| C | -4.469109 | -1.578416 | -3.488375 |
| O | -5.627716 | -0.295863 | 0.453903 |
| C | -6.164782 | 0.275294 | -0.732983 |
| H | -4.385829 | -4.091985 | -0.273610 |
| H | -4.905502 | -4.505507 | -1.917259 |
| H | -5.845933 | -3.322634 | -0.967665 |
| H | -1.988698 | -3.842994 | -2.587110 |
| H | -1.434168 | -2.847042 | -1.204188 |
| H | -1.458535 | -2.140004 | -2.818393 |
| H | -4.309097 | -2.273806 | -4.332159 |
| H | -3.937589 | -0.638449 | -3.718456 |
| H | -5.549720 | -1.366471 | -3.424366 |
| H | -5.426504 | 0.930950 | -1.223286 |
| H | -7.036180 | 0.859233 | -0.409004 |
| H | -6.488021 | -0.514657 | -1.429812 |
| C | 1.536019 | 3.474387 | -0.557056 |
| C | 0.802351 | 4.250204 | 0.351381 |
| C | -0.322322 | 4.957727 | -0.056488 |
| C | -0.712358 | 4.881375 | -1.389454 |
| C | -0.030386 | 4.089133 | -2.307784 |
| C | 1.088953 | 3.381924 | -1.883238 |
| H | 1.112220 | 4.283707 | 1.398699 |
| H | -0.896390 | 5.569460 | 0.639956 |
| N | -1.853578 | 5.685903 | -1.844198 |
| H | -0.374453 | 4.042957 | -3.341232 |
| H | 1.631673 | 2.758320 | -2.596095 |
| C | 1.376990 | -4.524542 | -1.106536 |
| C | 0.169008 | -5.204583 | -1.037722 |
| C | -0.587824 | -5.099838 | 0.123936 |
| C | -0.133457 | -4.390389 | 1.232518 |
| C | 1.078776 | -3.717599 | 1.149147 |
| H | 1.949973 | -4.547104 | -2.036744 |
| H | -0.214873 | -5.770808 | -1.886507 |
| N | -1.934112 | -5.678745 | 0.143383 |
| H | -0.741553 | -4.349116 | 2.136276 |
| H | 1.428787 | -3.136470 | 2.003100 |
| O | -2.477228 | 6.304282 | -1.007418 |
| O | -2.100948 | 5.695242 | -3.030939 |
| O | -2.321708 | -6.248808 | -0.854326 |
| O | -2.603494 | -5.527469 | 1.147293 |
| C | 4.884528 | 2.802391 | 1.126155 |
| C | 5.048334 | 1.403929 | 0.907273 |
| C | 5.849407 | 3.505762 | 1.898531 |
| C | 6.916874 | 2.850520 | 2.461122 |
| H | 5.718160 | 4.582045 | 2.046857 |
| H | 7.650089 | 3.400686 | 3.057436 |
| C | 6.148316 | 0.749631 | 1.529039 |
| H | 6.264104 | -0.329647 | 1.410657 |
| C | 7.056880 | 1.453363 | 2.282937 |
| H | 7.892357 | 0.927700 | 2.753907 |
| C | 5.290244 | -1.306820 | -0.898938 |
| C | 5.313680 | -2.707420 | -1.158685 |
| C | 6.372589 | -0.518186 | -1.382094 |
| C | 7.436065 | -1.096707 | -2.032232 |
| H | 6.351569 | 0.563697 | -1.239223 |
| H | 8.253920 | -0.468328 | -2.396000 |
| C | 6.435284 | -3.280110 | -1.820166 |
| C | 7.479552 | -2.496064 | -2.242731 |
| H | 6.443562 | -4.359813 | -1.998602 |
| H | 8.335202 | -2.944660 | -2.754983 |
| C | -4.669377 | -1.466819 | 2.816746 |
| H | -4.060114 | -1.460565 | 3.734153 |
| H | -5.469211 | -0.717060 | 2.923397 |
| H | -5.149427 | -2.460900 | 2.743011 |
| C | -2.523569 | -2.001576 | 1.497610 |
| H | -2.711040 | -3.054246 | 1.217149 |
| H | -1.830403 | -1.564863 | 0.757594 |
| H | -2.015308 | -2.016617 | 2.476503 |
| Charge: | 0 |
| Multiplicity: | 1 |