| Title: | Mannich_R_second_TS93 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490494 |
| 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_TS93 | |||
| C | 3.095625 | 2.938398 | -0.107289 |
| H | 4.008633 | 4.581976 | 0.908259 |
| C | 4.031308 | 3.504470 | 0.718775 |
| C | 4.075376 | 0.711533 | 0.245126 |
| C | 3.140129 | 1.536637 | -0.359214 |
| C | 2.885990 | -1.444089 | 0.123089 |
| C | 4.070614 | -0.752995 | -0.030976 |
| C | 3.899167 | -3.550771 | -0.414210 |
| C | 2.773513 | -2.851900 | -0.054456 |
| H | 3.846447 | -4.635951 | -0.545861 |
| O | 1.739128 | -0.747645 | 0.381715 |
| O | 2.241513 | 1.068260 | -1.265755 |
| P | 1.075324 | -0.060738 | -0.971766 |
| O | 1.012160 | -0.985356 | -2.124311 |
| O | -0.190380 | 0.609681 | -0.454220 |
| H | -1.534197 | -0.510164 | 0.128752 |
| H | -2.328209 | 0.066839 | 5.895506 |
| C | -2.321800 | -0.148466 | 4.823518 |
| C | -2.295910 | -0.673488 | 2.063046 |
| C | -1.684304 | 0.721742 | 3.946679 |
| C | -2.937945 | -1.297563 | 4.328481 |
| C | -2.907431 | -1.557057 | 2.961434 |
| C | -1.658537 | 0.487688 | 2.565272 |
| H | -1.186425 | 1.625728 | 4.306276 |
| H | -3.427138 | -2.005308 | 5.002341 |
| H | -3.354046 | -2.481368 | 2.586356 |
| N | -2.295179 | -0.940749 | 0.672536 |
| C | -3.238576 | -1.640768 | 0.010114 |
| H | -3.895651 | -2.233295 | 0.648092 |
| C | -2.914726 | -2.278338 | -1.279330 |
| C | -2.283681 | -3.628392 | -3.648147 |
| C | -3.589323 | -3.458875 | -1.627008 |
| C | -1.934617 | -1.775023 | -2.139838 |
| C | -1.611842 | -2.454019 | -3.310973 |
| C | -3.276472 | -4.130338 | -2.803788 |
| H | -4.342253 | -3.875685 | -0.951416 |
| H | -1.380551 | -0.867865 | -1.902874 |
| H | -0.806646 | -2.060825 | -3.935473 |
| H | -3.795199 | -5.060685 | -3.049049 |
| H | -2.025431 | -4.163841 | -4.566566 |
| O | -1.081031 | 1.426009 | 1.801631 |
| H | -0.711540 | 1.103968 | 0.927220 |
| C | 1.446815 | -3.495638 | 0.120217 |
| C | -4.979149 | -0.462372 | -0.505166 |
| C | -4.205037 | 0.698762 | -0.631391 |
| O | -3.844783 | 1.440385 | 0.369503 |
| Si | -4.628407 | 2.613510 | 1.395265 |
| C | -3.349015 | 3.939438 | 1.634325 |
| C | -5.116220 | 1.830939 | 3.019546 |
| C | -6.104187 | 3.190689 | 0.400127 |
| O | -3.675450 | 0.972490 | -1.797184 |
| C | -2.704647 | 2.018022 | -1.922282 |
| H | -3.232640 | 4.548846 | 0.721542 |
| H | -2.381005 | 3.470125 | 1.885478 |
| H | -3.638881 | 4.614210 | 2.459413 |
| H | -5.222921 | 2.629747 | 3.776369 |
| H | -4.343027 | 1.133506 | 3.385877 |
| H | -6.076613 | 1.292992 | 2.962989 |
| H | -6.652645 | 3.976151 | 0.950924 |
| H | -6.812830 | 2.368346 | 0.197019 |
| H | -5.786894 | 3.622374 | -0.565980 |
| H | -3.138931 | 2.991104 | -1.642639 |
| H | -2.435467 | 2.025415 | -2.986274 |
| H | -1.815989 | 1.787745 | -1.313884 |
| C | 1.962765 | 3.711967 | -0.684955 |
| C | 2.083158 | 4.462647 | -1.859626 |
| C | 0.979954 | 5.122388 | -2.395094 |
| C | -0.244156 | 5.012051 | -1.740806 |
| C | -0.385605 | 4.285081 | -0.564041 |
| C | 0.723734 | 3.639989 | -0.038338 |
| H | 3.047782 | 4.513673 | -2.371039 |
| H | 1.053213 | 5.705270 | -3.314028 |
| N | -1.426596 | 5.673500 | -2.309434 |
| H | -1.352252 | 4.218594 | -0.071298 |
| H | 0.621799 | 3.056462 | 0.879574 |
| C | 0.914668 | -4.311494 | -0.886097 |
| C | -0.336792 | -4.900208 | -0.739340 |
| C | -1.063696 | -4.639377 | 0.417556 |
| C | -0.568242 | -3.826046 | 1.432715 |
| C | 0.691253 | -3.264990 | 1.280231 |
| H | 1.475221 | -4.454143 | -1.812901 |
| H | -0.768552 | -5.525990 | -1.521151 |
| N | -2.400898 | -5.213244 | 0.560378 |
| H | -1.161899 | -3.638756 | 2.328179 |
| H | 1.089688 | -2.624685 | 2.069527 |
| O | -1.269052 | 6.386599 | -3.273671 |
| O | -2.503064 | 5.463206 | -1.780727 |
| O | -2.700283 | -6.147705 | -0.147644 |
| O | -3.152879 | -4.704911 | 1.374278 |
| C | 4.990191 | 2.703289 | 1.393750 |
| C | 4.985086 | 1.291804 | 1.196206 |
| C | 5.913448 | 3.282928 | 2.306211 |
| C | 6.781057 | 2.499539 | 3.026167 |
| H | 5.909734 | 4.369807 | 2.434318 |
| H | 7.484472 | 2.955025 | 3.728715 |
| C | 5.872955 | 0.507316 | 1.986294 |
| H | 5.852810 | -0.579838 | 1.893302 |
| C | 6.745288 | 1.093523 | 2.871932 |
| H | 7.413000 | 0.465117 | 3.468118 |
| C | 5.226250 | -1.477185 | -0.479954 |
| C | 5.135805 | -2.890292 | -0.648023 |
| C | 6.452479 | -0.837763 | -0.812532 |
| C | 7.537208 | -1.564186 | -1.242748 |
| H | 6.525396 | 0.248783 | -0.733842 |
| H | 8.467258 | -1.048510 | -1.498076 |
| C | 6.280020 | -3.615746 | -1.079148 |
| C | 7.458452 | -2.971593 | -1.365801 |
| H | 6.200068 | -4.701411 | -1.191300 |
| H | 8.329984 | -3.539705 | -1.702761 |
| C | -5.590997 | -1.024339 | -1.766651 |
| H | -6.500110 | -0.451664 | -2.034329 |
| H | -4.899275 | -0.988700 | -2.620231 |
| H | -5.896776 | -2.072204 | -1.616855 |
| C | -5.795396 | -0.659526 | 0.751377 |
| H | -6.116346 | -1.713473 | 0.824189 |
| H | -5.226653 | -0.426112 | 1.663389 |
| H | -6.718134 | -0.047898 | 0.746113 |
| Charge: | 0 |
| Multiplicity: | 1 |