| Title: | Mannich_R_initial_TS490_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490442 |
| 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_TS490_0 | |||
| C | 3.921730 | 2.186038 | 0.812632 |
| H | 5.480120 | 3.317926 | 1.737583 |
| C | 5.172232 | 2.337385 | 1.361484 |
| C | 4.422106 | -0.177732 | 0.323759 |
| C | 3.555927 | 0.900010 | 0.318613 |
| C | 2.842847 | -2.066000 | -0.104306 |
| C | 4.041408 | -1.432655 | -0.387484 |
| C | 3.371508 | -3.913648 | -1.557895 |
| C | 2.495688 | -3.326766 | -0.676838 |
| H | 3.125468 | -4.886195 | -1.995509 |
| O | 1.983384 | -1.534104 | 0.807285 |
| O | 2.321635 | 0.757812 | -0.236025 |
| P | 1.171069 | -0.124692 | 0.550480 |
| O | 0.121518 | -0.325473 | -0.538092 |
| O | 0.773955 | 0.426487 | 1.865614 |
| H | -1.224398 | 0.650034 | -0.063324 |
| H | -1.025650 | 6.006966 | -2.399123 |
| C | -1.232746 | 5.044138 | -1.924614 |
| C | -1.725336 | 2.574881 | -0.707605 |
| C | -0.582991 | 3.900507 | -2.372300 |
| C | -2.119311 | 4.969567 | -0.847515 |
| C | -2.343394 | 3.740634 | -0.239025 |
| C | -0.812716 | 2.648454 | -1.784661 |
| H | 0.124343 | 3.937203 | -3.204140 |
| H | -2.599093 | 5.870181 | -0.458528 |
| H | -2.998854 | 3.678316 | 0.634784 |
| N | -2.005695 | 1.327888 | -0.098478 |
| C | -3.217277 | 0.900857 | 0.274348 |
| H | -3.988167 | 1.676513 | 0.324457 |
| C | -3.321831 | -0.143666 | 1.321888 |
| C | -3.595458 | -2.070233 | 3.339497 |
| C | -4.366045 | -0.058183 | 2.252184 |
| C | -2.408891 | -1.201842 | 1.419468 |
| C | -2.552399 | -2.161052 | 2.417087 |
| C | -4.498809 | -1.010390 | 3.260878 |
| H | -5.070555 | 0.776541 | 2.199365 |
| H | -1.573857 | -1.276496 | 0.718895 |
| H | -1.829504 | -2.978942 | 2.478120 |
| H | -5.307769 | -0.920420 | 3.991361 |
| H | -3.697081 | -2.820993 | 4.128001 |
| O | -0.203495 | 1.588254 | -2.332179 |
| H | -0.037443 | 0.836204 | -1.700886 |
| C | 1.224415 | -4.010414 | -0.311902 |
| C | -4.056740 | 0.068820 | -1.498822 |
| C | -5.009307 | -0.747018 | -0.875587 |
| O | -6.147182 | -0.357349 | -0.385632 |
| Si | -7.521503 | 0.676250 | -0.387825 |
| C | -7.089669 | 2.295722 | 0.442903 |
| C | -8.742171 | -0.287309 | 0.642586 |
| C | -8.093475 | 0.878080 | -2.153499 |
| O | -4.694848 | -1.999036 | -0.648017 |
| C | -5.509695 | -2.816466 | 0.188911 |
| H | -6.309387 | 2.872051 | -0.082052 |
| H | -6.760548 | 2.137721 | 1.484549 |
| H | -7.995283 | 2.929044 | 0.480025 |
| H | -9.683820 | 0.276179 | 0.769785 |
| H | -8.331112 | -0.492226 | 1.646813 |
| H | -8.987336 | -1.255077 | 0.171258 |
| H | -9.065712 | 1.403454 | -2.172882 |
| H | -8.236435 | -0.106019 | -2.633730 |
| H | -7.384239 | 1.459247 | -2.765525 |
| H | -4.970023 | -3.767215 | 0.278694 |
| H | -6.495636 | -2.972127 | -0.278267 |
| H | -5.627972 | -2.352360 | 1.179417 |
| C | 2.987203 | 3.340426 | 0.690819 |
| C | 1.740629 | 3.333802 | 1.333945 |
| C | 0.893932 | 4.432236 | 1.239118 |
| C | 1.292600 | 5.527965 | 0.480702 |
| C | 2.514003 | 5.557028 | -0.183490 |
| C | 3.362542 | 4.460823 | -0.063087 |
| H | 1.424487 | 2.454714 | 1.902900 |
| H | -0.074094 | 4.444055 | 1.740852 |
| N | 0.402230 | 6.689421 | 0.380919 |
| H | 2.785890 | 6.428379 | -0.780460 |
| H | 4.327609 | 4.465296 | -0.577339 |
| C | -0.016258 | -3.414157 | -0.583212 |
| C | -1.200683 | -4.066801 | -0.264128 |
| C | -1.137399 | -5.322505 | 0.334627 |
| C | 0.076488 | -5.945516 | 0.606799 |
| C | 1.254452 | -5.281787 | 0.277093 |
| H | -0.049391 | -2.416713 | -1.029276 |
| H | -2.171285 | -3.611188 | -0.468530 |
| N | -2.385648 | -6.006435 | 0.696705 |
| H | 0.087192 | -6.929404 | 1.077182 |
| H | 2.217672 | -5.749670 | 0.497724 |
| O | -0.508609 | 6.773406 | 1.177407 |
| O | 0.627041 | 7.500627 | -0.493365 |
| O | -3.431789 | -5.425754 | 0.480996 |
| O | -2.307083 | -7.107317 | 1.193122 |
| C | 6.059339 | 1.237394 | 1.505511 |
| C | 5.679632 | -0.040665 | 1.003347 |
| C | 7.312577 | 1.387209 | 2.160055 |
| C | 8.149713 | 0.313133 | 2.336422 |
| H | 7.593494 | 2.377023 | 2.532891 |
| H | 9.108966 | 0.438718 | 2.846301 |
| C | 6.558805 | -1.137405 | 1.223794 |
| H | 6.266204 | -2.132835 | 0.883702 |
| C | 7.758476 | -0.965161 | 1.872038 |
| H | 8.413200 | -1.825652 | 2.036636 |
| C | 4.892651 | -1.994982 | -1.400593 |
| C | 4.563228 | -3.260484 | -1.965028 |
| C | 6.047767 | -1.324932 | -1.894022 |
| C | 6.845256 | -1.898639 | -2.855042 |
| H | 6.294988 | -0.333258 | -1.511258 |
| H | 7.722628 | -1.358404 | -3.221751 |
| C | 5.414851 | -3.836232 | -2.947366 |
| C | 6.537400 | -3.175864 | -3.381082 |
| H | 5.150304 | -4.813954 | -3.361837 |
| H | 7.183566 | -3.624147 | -4.140928 |
| C | -2.882409 | -0.631897 | -2.137699 |
| H | -2.081119 | 0.091318 | -2.354451 |
| H | -2.465246 | -1.420023 | -1.493683 |
| H | -3.176986 | -1.098322 | -3.096087 |
| C | -4.503538 | 1.321867 | -2.220216 |
| H | -4.932990 | 1.075297 | -3.209633 |
| H | -5.247151 | 1.910819 | -1.663104 |
| H | -3.638721 | 1.980584 | -2.396955 |
| Charge: | 0 |
| Multiplicity: | 1 |