| Title: | Mannich_S_initial_TS10_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489928 |
| 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_TS10_0 | |||
| C | -2.404323 | -2.950139 | 0.033167 |
| H | -2.603957 | -4.660052 | 1.301613 |
| C | -3.003363 | -3.676920 | 1.034141 |
| C | -4.022925 | -1.120497 | 0.393829 |
| C | -2.964641 | -1.680477 | -0.298535 |
| C | -3.463098 | 1.259312 | 0.045206 |
| C | -4.433476 | 0.273174 | 0.054022 |
| C | -5.046528 | 2.990423 | -0.481063 |
| C | -3.751111 | 2.627967 | -0.215755 |
| H | -5.291303 | 4.038247 | -0.679174 |
| O | -2.157889 | 0.939541 | 0.284167 |
| O | -2.389954 | -0.968890 | -1.311168 |
| P | -1.301356 | 0.204957 | -0.924844 |
| O | -1.075294 | 1.047617 | -2.121934 |
| O | -0.128127 | -0.414454 | -0.189283 |
| H | 1.487216 | -0.957008 | -0.315835 |
| H | 3.611076 | -3.385603 | 4.569460 |
| C | 3.391722 | -2.888583 | 3.620461 |
| C | 2.796784 | -1.604914 | 1.194103 |
| C | 2.170949 | -2.250347 | 3.441347 |
| C | 4.325390 | -2.898046 | 2.583331 |
| C | 4.013386 | -2.273088 | 1.380724 |
| C | 1.846649 | -1.594344 | 2.243570 |
| H | 1.419790 | -2.226116 | 4.234599 |
| H | 5.280978 | -3.417004 | 2.693415 |
| H | 4.715220 | -2.344829 | 0.547991 |
| N | 2.484967 | -1.021205 | -0.058883 |
| C | 3.381765 | -0.544350 | -0.934458 |
| H | 4.425316 | -0.693912 | -0.647451 |
| C | 3.123901 | -0.633567 | -2.386824 |
| C | 2.739011 | -0.937847 | -5.143644 |
| C | 4.203845 | -0.941819 | -3.226348 |
| C | 1.848217 | -0.477954 | -2.944655 |
| C | 1.662270 | -0.619192 | -4.316112 |
| C | 4.010794 | -1.101955 | -4.595378 |
| H | 5.199681 | -1.086754 | -2.798022 |
| H | 0.989320 | -0.212808 | -2.327815 |
| H | 0.660527 | -0.474702 | -4.729325 |
| H | 4.856589 | -1.366966 | -5.234990 |
| H | 2.587368 | -1.062289 | -6.219542 |
| O | 0.655057 | -0.994054 | 2.198601 |
| H | 0.309745 | -0.765134 | 1.291483 |
| C | -2.590247 | 3.563673 | -0.210770 |
| C | 3.608726 | 1.641289 | -0.803517 |
| C | 3.734042 | 1.501348 | 0.583513 |
| O | 4.894734 | 1.161928 | 1.080675 |
| Si | 5.543198 | 1.265841 | 2.690293 |
| C | 6.015649 | 3.065426 | 2.888898 |
| C | 7.018531 | 0.129228 | 2.574287 |
| C | 4.333786 | 0.714846 | 3.994185 |
| O | 2.793410 | 1.511090 | 1.497556 |
| C | 1.486554 | 2.074954 | 1.389782 |
| H | 6.716250 | 3.387278 | 2.098773 |
| H | 6.500535 | 3.238007 | 3.866753 |
| H | 5.123330 | 3.715016 | 2.839932 |
| H | 7.685709 | 0.416474 | 1.743137 |
| H | 6.685834 | -0.911091 | 2.411295 |
| H | 7.606155 | 0.154772 | 3.509440 |
| H | 3.510117 | 1.436230 | 4.119983 |
| H | 3.895734 | -0.265901 | 3.746255 |
| H | 4.861328 | 0.617709 | 4.961312 |
| H | 0.839634 | 1.439965 | 0.772359 |
| H | 1.545904 | 3.102283 | 1.004337 |
| H | 1.101716 | 2.083198 | 2.417655 |
| C | -1.126202 | -3.370286 | -0.599722 |
| C | -0.045872 | -3.725136 | 0.220539 |
| C | 1.216988 | -3.950222 | -0.317005 |
| C | 1.387913 | -3.819177 | -1.690441 |
| C | 0.321749 | -3.538281 | -2.540000 |
| C | -0.932689 | -3.313891 | -1.988235 |
| H | -0.177743 | -3.755269 | 1.305305 |
| H | 2.070472 | -4.178971 | 0.321950 |
| N | 2.736163 | -3.924995 | -2.259566 |
| H | 0.494584 | -3.462337 | -3.614006 |
| H | -1.765782 | -3.049765 | -2.641322 |
| C | -1.926464 | 3.856549 | -1.406329 |
| C | -0.736972 | 4.578191 | -1.396623 |
| C | -0.219674 | 4.994803 | -0.175377 |
| C | -0.878275 | 4.753026 | 1.028597 |
| C | -2.068186 | 4.036666 | 1.000716 |
| H | -2.306782 | 3.454909 | -2.346673 |
| H | -0.189478 | 4.781225 | -2.317439 |
| N | 1.089101 | 5.659988 | -0.145691 |
| H | -0.443324 | 5.103450 | 1.965407 |
| H | -2.584218 | 3.804084 | 1.935858 |
| O | 2.836281 | -4.052530 | -3.459254 |
| O | 3.677720 | -3.860978 | -1.492835 |
| O | 1.615613 | 5.818592 | 0.938157 |
| O | 1.582889 | 5.991349 | -1.201925 |
| C | -4.106686 | -3.166006 | 1.766929 |
| C | -4.598700 | -1.858032 | 1.481954 |
| C | -4.688491 | -3.916858 | 2.825381 |
| C | -5.693279 | -3.388186 | 3.597054 |
| H | -4.308963 | -4.924176 | 3.022518 |
| H | -6.130319 | -3.973062 | 4.411138 |
| C | -5.615343 | -1.326808 | 2.324440 |
| C | -6.148659 | -2.071380 | 3.349260 |
| H | -5.970947 | -0.308623 | 2.156928 |
| H | -6.928216 | -1.638990 | 3.982892 |
| C | -5.774205 | 0.642748 | -0.297955 |
| C | -6.079863 | 2.014779 | -0.541964 |
| C | -6.813664 | -0.316387 | -0.455007 |
| C | -8.089106 | 0.068621 | -0.791884 |
| H | -6.585805 | -1.374986 | -0.312683 |
| H | -8.869724 | -0.687994 | -0.911273 |
| C | -7.411944 | 2.382440 | -0.876564 |
| C | -8.398739 | 1.434766 | -0.994076 |
| H | -7.635101 | 3.439517 | -1.050945 |
| H | -9.418337 | 1.729924 | -1.257021 |
| C | 2.393688 | 2.249465 | -1.474690 |
| H | 1.428222 | 1.822477 | -1.174038 |
| H | 2.358977 | 3.344008 | -1.320965 |
| H | 2.471716 | 2.089533 | -2.561461 |
| C | 4.899341 | 1.887435 | -1.557667 |
| H | 5.175894 | 2.957764 | -1.509331 |
| H | 5.742724 | 1.304532 | -1.157205 |
| H | 4.768923 | 1.630811 | -2.621855 |
| Charge: | 0 |
| Multiplicity: | 1 |