| Title: | Mannich_R_initial_TS48_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490266 |
| 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_TS48_0 | |||
| C | 1.852961 | 2.976487 | -0.038394 |
| H | 2.138450 | 4.451562 | 1.480216 |
| C | 2.459310 | 3.480850 | 1.090621 |
| C | 3.327604 | 1.008745 | 0.079035 |
| C | 2.269247 | 1.689534 | -0.507164 |
| C | 2.859021 | -1.299474 | -0.639448 |
| C | 3.783402 | -0.287557 | -0.496372 |
| C | 4.501732 | -2.861626 | -1.428899 |
| C | 3.199350 | -2.606132 | -1.084624 |
| H | 4.790057 | -3.860451 | -1.769934 |
| O | 1.550404 | -1.047598 | -0.348852 |
| O | 1.642108 | 1.154887 | -1.590351 |
| P | 0.688646 | -0.199125 | -1.485075 |
| O | 0.641036 | -0.857834 | -2.803631 |
| O | -0.570792 | 0.157514 | -0.705768 |
| H | -1.363650 | 0.723037 | 0.689233 |
| H | -6.339403 | 3.632442 | -0.440800 |
| C | -5.480928 | 3.066230 | -0.069898 |
| C | -3.263494 | 1.613259 | 0.845024 |
| C | -4.711241 | 2.325972 | -0.958187 |
| C | -5.141276 | 3.101906 | 1.283428 |
| C | -4.031280 | 2.389603 | 1.722846 |
| C | -3.593513 | 1.593716 | -0.530150 |
| H | -4.948154 | 2.299692 | -2.024724 |
| H | -5.719383 | 3.702189 | 1.990131 |
| H | -3.734880 | 2.450540 | 2.773343 |
| N | -2.153055 | 0.884163 | 1.336539 |
| C | -2.124389 | 0.259371 | 2.518776 |
| H | -2.987972 | 0.445370 | 3.163507 |
| C | -0.843409 | 0.043534 | 3.217393 |
| C | 1.552054 | -0.284299 | 4.632386 |
| C | -0.845731 | -0.009746 | 4.618979 |
| C | 0.374996 | -0.065968 | 2.532115 |
| C | 1.560870 | -0.238084 | 3.237760 |
| C | 0.345775 | -0.167559 | 5.323209 |
| H | -1.789493 | 0.088231 | 5.163750 |
| H | 0.411260 | -0.037014 | 1.442134 |
| H | 2.500642 | -0.328312 | 2.688740 |
| H | 0.331076 | -0.194503 | 6.416234 |
| H | 2.490942 | -0.404681 | 5.180077 |
| O | -2.933123 | 0.906645 | -1.465385 |
| H | -2.047689 | 0.535592 | -1.188933 |
| C | 2.096672 | -3.605035 | -1.134824 |
| C | -2.703710 | -1.896071 | 2.308473 |
| C | -3.796573 | -1.501108 | 1.542936 |
| O | -3.737342 | -1.326610 | 0.260628 |
| Si | -3.909120 | -2.330285 | -1.160671 |
| C | -2.278305 | -2.467761 | -2.033811 |
| C | -5.194503 | -1.464861 | -2.197314 |
| C | -4.498751 | -3.977369 | -0.496139 |
| O | -4.915374 | -1.144020 | 2.157671 |
| C | -5.994580 | -0.620346 | 1.397137 |
| H | -1.972371 | -1.541035 | -2.544015 |
| H | -2.361555 | -3.264952 | -2.795690 |
| H | -1.460491 | -2.747460 | -1.351679 |
| H | -5.347710 | -2.016135 | -3.142776 |
| H | -4.836530 | -0.451167 | -2.445724 |
| H | -6.170454 | -1.384022 | -1.689232 |
| H | -5.449875 | -3.884054 | 0.058466 |
| H | -3.755380 | -4.451264 | 0.169045 |
| H | -4.662197 | -4.681250 | -1.332160 |
| H | -6.441748 | -1.409563 | 0.770236 |
| H | -5.665825 | 0.219504 | 0.764554 |
| H | -6.731851 | -0.273492 | 2.132922 |
| C | 0.835112 | 3.806823 | -0.741889 |
| C | -0.415618 | 3.301925 | -1.120660 |
| C | -1.370899 | 4.119214 | -1.712571 |
| C | -1.066742 | 5.457932 | -1.930170 |
| C | 0.169344 | 5.992797 | -1.582202 |
| C | 1.113842 | 5.160565 | -0.991271 |
| H | -0.648127 | 2.253052 | -0.950596 |
| H | -2.346980 | 3.725713 | -1.999001 |
| N | -2.078975 | 6.332107 | -2.544596 |
| H | 0.378748 | 7.044553 | -1.780333 |
| H | 2.094689 | 5.566758 | -0.729858 |
| C | 1.619991 | -4.165084 | 0.057612 |
| C | 0.480269 | -4.957703 | 0.063199 |
| C | -0.176638 | -5.183036 | -1.143560 |
| C | 0.306532 | -4.688474 | -2.350552 |
| C | 1.446359 | -3.891219 | -2.339358 |
| H | 2.126916 | -3.937517 | 0.999002 |
| H | 0.076749 | -5.371559 | 0.987471 |
| N | -1.467455 | -5.881580 | -1.121422 |
| H | -0.238621 | -4.882011 | -3.274502 |
| H | 1.792579 | -3.424397 | -3.263224 |
| O | -3.145980 | 5.837403 | -2.836758 |
| O | -1.785673 | 7.495687 | -2.717894 |
| O | -1.898938 | -6.234327 | -0.041510 |
| O | -2.047702 | -6.039722 | -2.174205 |
| C | 3.456698 | 2.765855 | 1.798469 |
| C | 3.911553 | 1.519985 | 1.285271 |
| C | 3.992407 | 3.262235 | 3.018383 |
| C | 4.932275 | 2.547072 | 3.718052 |
| H | 3.632016 | 4.224030 | 3.395861 |
| H | 5.334045 | 2.934085 | 4.658529 |
| C | 4.882662 | 0.799345 | 2.037953 |
| H | 5.227246 | -0.172300 | 1.679029 |
| C | 5.375000 | 1.297747 | 3.220636 |
| H | 6.114813 | 0.721407 | 3.783570 |
| C | 5.133034 | -0.535166 | -0.913650 |
| C | 5.489279 | -1.838627 | -1.370414 |
| C | 6.129487 | 0.479694 | -0.922000 |
| C | 7.413318 | 0.207380 | -1.330331 |
| H | 5.861568 | 1.491053 | -0.608409 |
| H | 8.161464 | 1.005048 | -1.334741 |
| C | 6.828046 | -2.090694 | -1.776442 |
| C | 7.772853 | -1.094080 | -1.753945 |
| H | 7.091383 | -3.096313 | -2.118380 |
| H | 8.798161 | -1.299432 | -2.073890 |
| C | -2.947348 | -2.352717 | 3.724974 |
| H | -2.006021 | -2.347760 | 4.298462 |
| H | -3.683278 | -1.721518 | 4.249052 |
| H | -3.333271 | -3.389736 | 3.736406 |
| C | -1.529563 | -2.497800 | 1.576456 |
| H | -1.770485 | -3.503901 | 1.183101 |
| H | -1.202021 | -1.870351 | 0.730894 |
| H | -0.670788 | -2.611087 | 2.257781 |
| Charge: | 0 |
| Multiplicity: | 1 |