| Title: | Mannich_S_initial_TS437_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490107 |
| 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_TS437_0 | |||
| C | -1.084087 | -3.402201 | 1.317838 |
| H | -1.254078 | -5.326398 | 2.234155 |
| C | -1.776586 | -4.526263 | 1.700456 |
| C | -3.118285 | -2.498544 | 0.270069 |
| C | -1.783042 | -2.372683 | 0.614353 |
| C | -3.711293 | -0.141408 | -0.267699 |
| C | -3.760282 | -1.481362 | -0.610726 |
| C | -5.166574 | 0.467262 | -2.085356 |
| C | -4.434288 | 0.856674 | -0.989567 |
| H | -5.735014 | 1.216496 | -2.645160 |
| O | -3.011418 | 0.241008 | 0.833789 |
| O | -1.077986 | -1.286142 | 0.207540 |
| P | -1.360426 | 0.237944 | 0.818542 |
| O | -0.787959 | 1.178344 | -0.181254 |
| O | -0.976902 | 0.283495 | 2.277632 |
| H | 3.306241 | 1.667330 | 1.936408 |
| H | -1.029876 | 5.417037 | 2.028560 |
| C | -0.121169 | 4.823638 | 1.890794 |
| C | 2.174692 | 3.310167 | 1.509228 |
| C | -0.073444 | 3.516373 | 2.367758 |
| C | 0.983776 | 5.387740 | 1.246213 |
| C | 2.136482 | 4.629533 | 1.061174 |
| C | 1.083608 | 2.748775 | 2.195515 |
| H | -0.934846 | 3.061805 | 2.862997 |
| H | 0.946656 | 6.421212 | 0.893014 |
| H | 3.005525 | 5.062853 | 0.557805 |
| N | 3.275840 | 2.449448 | 1.286131 |
| C | 4.004896 | 2.372737 | 0.165597 |
| H | 3.999210 | 3.272597 | -0.456018 |
| C | 5.268798 | 1.606165 | 0.177227 |
| C | 7.660209 | 0.147974 | 0.050563 |
| C | 6.329944 | 2.047186 | -0.624303 |
| C | 5.428570 | 0.435390 | 0.929551 |
| C | 6.616474 | -0.289452 | 0.867031 |
| C | 7.517508 | 1.322622 | -0.688644 |
| H | 6.223323 | 2.971938 | -1.199634 |
| H | 4.628981 | 0.061164 | 1.575098 |
| H | 6.715555 | -1.197223 | 1.468487 |
| H | 8.340699 | 1.683307 | -1.312162 |
| H | 8.593151 | -0.420739 | 0.004045 |
| O | 1.220599 | 1.490513 | 2.631319 |
| H | 0.322838 | 1.004357 | 2.604244 |
| C | -4.425266 | 2.279823 | -0.550993 |
| C | 2.724195 | 1.345025 | -1.254885 |
| C | 3.747801 | 1.132949 | -2.177175 |
| O | 4.499042 | 0.074287 | -2.248201 |
| Si | 4.325512 | -1.573061 | -2.759491 |
| C | 5.849850 | -1.840232 | -3.805445 |
| C | 2.730975 | -1.640618 | -3.729469 |
| C | 4.332721 | -2.680854 | -1.265413 |
| O | 4.090770 | 2.139383 | -2.970720 |
| C | 5.105686 | 1.949427 | -3.942205 |
| H | 5.905516 | -2.886100 | -4.156777 |
| H | 6.758629 | -1.635278 | -3.211815 |
| H | 5.863452 | -1.184218 | -4.693000 |
| H | 1.866350 | -1.391840 | -3.089169 |
| H | 2.566189 | -2.656003 | -4.132822 |
| H | 2.740293 | -0.939014 | -4.582589 |
| H | 3.365546 | -2.672218 | -0.737167 |
| H | 4.539084 | -3.723201 | -1.569480 |
| H | 5.123267 | -2.383277 | -0.555105 |
| H | 6.040083 | 1.594264 | -3.480699 |
| H | 5.258069 | 2.933144 | -4.406119 |
| H | 4.775665 | 1.229531 | -4.710271 |
| C | 0.369902 | -3.276857 | 1.603295 |
| C | 0.866518 | -2.172694 | 2.310393 |
| C | 2.224461 | -2.048803 | 2.571772 |
| C | 3.088670 | -3.044295 | 2.122698 |
| C | 2.625404 | -4.168222 | 1.443470 |
| C | 1.262629 | -4.276343 | 1.187289 |
| H | 0.176298 | -1.395883 | 2.647827 |
| H | 2.608670 | -1.184357 | 3.114923 |
| N | 4.527342 | -2.888030 | 2.342609 |
| H | 3.331987 | -4.928415 | 1.108433 |
| H | 0.883935 | -5.141738 | 0.636381 |
| C | -3.224705 | 2.999840 | -0.476686 |
| C | -3.223256 | 4.329243 | -0.073846 |
| C | -4.431054 | 4.937471 | 0.252691 |
| C | -5.641419 | 4.256120 | 0.170728 |
| C | -5.629164 | 2.923984 | -0.232727 |
| H | -2.277098 | 2.508358 | -0.712671 |
| H | -2.291122 | 4.891210 | -0.009307 |
| N | -4.426066 | 6.336562 | 0.705266 |
| H | -6.568824 | 4.766459 | 0.433354 |
| H | -6.568707 | 2.366415 | -0.281474 |
| O | 5.277605 | -3.690324 | 1.826539 |
| O | 4.898452 | -1.945842 | 3.015854 |
| O | -5.496335 | 6.881564 | 0.866593 |
| O | -3.349427 | 6.864856 | 0.893367 |
| C | -3.172155 | -4.650707 | 1.478087 |
| C | -3.860395 | -3.619078 | 0.777850 |
| C | -3.895323 | -5.775073 | 1.962459 |
| C | -5.253582 | -5.868311 | 1.786136 |
| H | -3.348510 | -6.561707 | 2.491601 |
| H | -5.802261 | -6.734030 | 2.167358 |
| C | -5.271875 | -3.734601 | 0.635361 |
| C | -5.947386 | -4.826596 | 1.125344 |
| H | -5.826006 | -2.934608 | 0.140939 |
| H | -7.033325 | -4.886621 | 1.010233 |
| C | -4.433234 | -1.860146 | -1.821963 |
| C | -5.160205 | -0.874467 | -2.548557 |
| C | -4.384189 | -3.180863 | -2.350448 |
| C | -5.048291 | -3.507130 | -3.508820 |
| H | -3.800128 | -3.942440 | -1.830012 |
| H | -4.989873 | -4.528174 | -3.896685 |
| C | -5.848282 | -1.244266 | -3.736565 |
| C | -5.801192 | -2.533317 | -4.207249 |
| H | -6.410204 | -0.475986 | -4.276718 |
| H | -6.331009 | -2.806452 | -5.124143 |
| C | 1.702898 | 2.417749 | -1.580412 |
| H | 1.020319 | 2.564361 | -0.733262 |
| H | 2.166892 | 3.376434 | -1.861994 |
| H | 1.071594 | 2.083116 | -2.423281 |
| C | 2.234913 | 0.178562 | -0.439966 |
| H | 1.416433 | -0.359150 | -0.950229 |
| H | 3.042079 | -0.531413 | -0.202291 |
| H | 1.799320 | 0.537016 | 0.506902 |
| Charge: | 0 |
| Multiplicity: | 1 |