| Title: | Mannich_R_second_TS87 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490490 |
| 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_second_TS87 | |||
| C | 1.503154 | -3.462962 | -0.297053 |
| H | 1.927625 | -5.445935 | -0.985883 |
| C | 2.309244 | -4.429051 | -0.853544 |
| C | 3.382283 | -1.866141 | -0.373874 |
| C | 2.061099 | -2.163791 | -0.107839 |
| C | 3.311194 | 0.640019 | -0.220584 |
| C | 3.929237 | -0.560901 | 0.093465 |
| C | 4.994498 | 1.907410 | 0.961815 |
| C | 3.833056 | 1.888426 | 0.231771 |
| H | 5.405536 | 2.865400 | 1.294905 |
| O | 2.221528 | 0.709095 | -1.032863 |
| O | 1.244503 | -1.165284 | 0.338240 |
| P | 0.786208 | -0.071163 | -0.820908 |
| O | -0.198894 | 0.831174 | -0.105962 |
| O | 0.389975 | -0.722299 | -2.093259 |
| H | -1.768589 | 0.014312 | 0.488138 |
| H | -2.350765 | 1.124262 | 6.222905 |
| C | -2.391129 | 0.841540 | 5.167368 |
| C | -2.488386 | 0.152306 | 2.451615 |
| C | -1.625196 | 1.534129 | 4.238827 |
| C | -3.190429 | -0.224291 | 4.751344 |
| C | -3.222818 | -0.567327 | 3.404785 |
| C | -1.647790 | 1.207252 | 2.875765 |
| H | -0.979263 | 2.362426 | 4.540073 |
| H | -3.776324 | -0.800271 | 5.471847 |
| H | -3.823468 | -1.423826 | 3.085569 |
| N | -2.591572 | -0.186347 | 1.076965 |
| C | -3.701966 | -0.669142 | 0.507916 |
| H | -4.522271 | -0.871399 | 1.199554 |
| C | -3.653268 | -1.550245 | -0.671172 |
| C | -3.626952 | -3.264496 | -2.886967 |
| C | -4.749693 | -2.384054 | -0.938612 |
| C | -2.540329 | -1.603710 | -1.514536 |
| C | -2.527567 | -2.449962 | -2.617618 |
| C | -4.734650 | -3.238186 | -2.036845 |
| H | -5.606859 | -2.390854 | -0.260619 |
| H | -1.650239 | -0.996763 | -1.345917 |
| H | -1.633549 | -2.464746 | -3.246790 |
| H | -5.587766 | -3.896324 | -2.220486 |
| H | -3.616811 | -3.937049 | -3.749802 |
| O | -0.903853 | 1.961807 | 2.055151 |
| H | -0.618256 | 1.516491 | 1.203198 |
| C | 3.107923 | 3.157306 | -0.043038 |
| C | -4.975182 | 1.033965 | -0.172780 |
| C | -4.030733 | 1.369624 | -1.138356 |
| O | -2.959350 | 2.046683 | -0.852204 |
| Si | -2.518785 | 3.720969 | -1.054288 |
| C | -0.902175 | 3.667025 | -1.969726 |
| C | -2.438066 | 4.474875 | 0.642347 |
| C | -3.914778 | 4.479144 | -2.051956 |
| O | -4.144957 | 0.875492 | -2.357609 |
| C | -3.071100 | 0.997118 | -3.286341 |
| H | -0.450576 | 4.672763 | -2.006044 |
| H | -1.034087 | 3.309017 | -3.005019 |
| H | -0.205561 | 2.982412 | -1.456048 |
| H | -1.838961 | 3.839370 | 1.317776 |
| H | -3.447122 | 4.588681 | 1.075246 |
| H | -1.972322 | 5.474814 | 0.578664 |
| H | -4.026509 | 4.028033 | -3.053139 |
| H | -3.722243 | 5.558477 | -2.192331 |
| H | -4.879474 | 4.381882 | -1.521752 |
| H | -2.095177 | 0.821272 | -2.809566 |
| H | -3.090915 | 1.995795 | -3.753504 |
| H | -3.254728 | 0.229376 | -4.049141 |
| C | 0.106715 | -3.749866 | 0.118469 |
| C | -0.712423 | -4.587801 | -0.651270 |
| C | -2.023082 | -4.859273 | -0.273622 |
| C | -2.523156 | -4.259078 | 0.875597 |
| C | -1.731685 | -3.444016 | 1.679187 |
| C | -0.419576 | -3.203277 | 1.302299 |
| H | -0.332105 | -5.004363 | -1.587277 |
| H | -2.671882 | -5.490136 | -0.881545 |
| N | -3.932142 | -4.446967 | 1.223205 |
| H | -2.140580 | -3.001542 | 2.587981 |
| H | 0.201490 | -2.566983 | 1.932825 |
| C | 1.894772 | 3.417360 | 0.608442 |
| C | 1.234290 | 4.623066 | 0.414384 |
| C | 1.796729 | 5.565978 | -0.440971 |
| C | 3.003433 | 5.341036 | -1.094723 |
| C | 3.654151 | 4.128110 | -0.890654 |
| H | 1.461597 | 2.672876 | 1.280372 |
| H | 0.290830 | 4.831414 | 0.918329 |
| N | 1.084081 | 6.826568 | -0.684668 |
| H | 3.413086 | 6.106224 | -1.755224 |
| H | 4.598477 | 3.925190 | -1.402629 |
| O | -4.542954 | -5.334145 | 0.671451 |
| O | -4.421100 | -3.679467 | 2.032751 |
| O | -0.078489 | 6.894732 | -0.334698 |
| O | 1.688678 | 7.722357 | -1.229701 |
| C | 3.635314 | -4.144637 | -1.273533 |
| C | 4.181979 | -2.849081 | -1.046303 |
| C | 4.427462 | -5.131668 | -1.922004 |
| C | 5.697122 | -4.842140 | -2.357453 |
| H | 4.000634 | -6.127070 | -2.079043 |
| H | 6.294897 | -5.606414 | -2.861779 |
| C | 5.492492 | -2.575255 | -1.525314 |
| H | 5.910430 | -1.575535 | -1.388833 |
| C | 6.227740 | -3.543986 | -2.165535 |
| H | 7.230155 | -3.308349 | -2.533838 |
| C | 5.073015 | -0.540816 | 0.969416 |
| C | 5.634452 | 0.707182 | 1.361903 |
| C | 5.662479 | -1.725050 | 1.498126 |
| C | 6.768743 | -1.668757 | 2.311887 |
| H | 5.221651 | -2.695298 | 1.265683 |
| H | 7.194873 | -2.595452 | 2.706579 |
| C | 6.788398 | 0.735968 | 2.191639 |
| C | 7.354181 | -0.426644 | 2.652172 |
| H | 7.208959 | 1.707414 | 2.469164 |
| H | 8.238882 | -0.395793 | 3.294107 |
| C | -6.281336 | 0.419094 | -0.602288 |
| H | -6.702456 | -0.207423 | 0.204342 |
| H | -7.025112 | 1.210863 | -0.814380 |
| H | -6.175648 | -0.195622 | -1.507701 |
| C | -5.002734 | 1.839369 | 1.103179 |
| H | -5.602678 | 2.761165 | 0.973483 |
| H | -5.469229 | 1.262457 | 1.920208 |
| H | -3.995165 | 2.133898 | 1.430833 |
| Charge: | 0 |
| Multiplicity: | 1 |