| Title: | Mannich_S_second_TS119 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490192 |
| 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_second_TS119 | |||
| C | 2.415071 | 2.919511 | 0.438040 |
| H | 3.204994 | 4.794603 | 1.100799 |
| C | 3.411927 | 3.735703 | 0.916926 |
| C | 4.000031 | 1.028115 | 0.359769 |
| C | 2.729396 | 1.550844 | 0.189813 |
| C | 3.396315 | -1.370119 | 0.458455 |
| C | 4.234643 | -0.389923 | -0.041879 |
| C | 4.424762 | -3.084511 | -0.878878 |
| C | 3.444344 | -2.725249 | 0.014258 |
| H | 4.491539 | -4.121338 | -1.223253 |
| O | 2.457281 | -1.036520 | 1.382832 |
| O | 1.719023 | 0.735903 | -0.216537 |
| P | 1.058424 | -0.299327 | 0.905552 |
| O | 0.166806 | -1.199046 | 0.120959 |
| O | 0.616382 | 0.453526 | 2.135382 |
| H | -2.143101 | 0.984807 | -0.302752 |
| H | -4.521807 | 3.376380 | 4.143580 |
| C | -4.259029 | 2.955383 | 3.169188 |
| C | -3.609492 | 1.875291 | 0.697278 |
| C | -2.979853 | 2.427568 | 2.975104 |
| C | -5.193141 | 2.970805 | 2.133767 |
| C | -4.868477 | 2.428228 | 0.888683 |
| C | -2.639096 | 1.898541 | 1.731180 |
| H | -2.233987 | 2.436226 | 3.773926 |
| H | -6.180339 | 3.411856 | 2.289144 |
| H | -5.594339 | 2.451308 | 0.073808 |
| N | -3.105540 | 1.291323 | -0.473904 |
| C | -3.616804 | 1.084009 | -1.674917 |
| H | -4.548416 | 1.599346 | -1.919566 |
| C | -2.675101 | 0.795082 | -2.770340 |
| C | -0.877694 | 0.361904 | -4.873901 |
| C | -3.024207 | 1.136792 | -4.082823 |
| C | -1.413546 | 0.228969 | -2.520960 |
| C | -0.523156 | 0.017342 | -3.568149 |
| C | -2.129893 | 0.921947 | -5.129153 |
| H | -3.998302 | 1.592191 | -4.282266 |
| H | -1.086894 | -0.065393 | -1.515691 |
| H | 0.455312 | -0.417366 | -3.346622 |
| H | -2.410055 | 1.201457 | -6.148425 |
| H | -0.174150 | 0.197875 | -5.695103 |
| O | -1.461669 | 1.430105 | 1.359330 |
| H | -0.672691 | 1.125567 | 1.950943 |
| C | 2.345379 | -3.643802 | 0.408060 |
| C | -4.913338 | -0.815735 | -1.657954 |
| C | -3.856787 | -1.535147 | -1.111018 |
| O | -3.482872 | -1.401840 | 0.127245 |
| Si | -3.653898 | -2.137675 | 1.688229 |
| C | -1.939946 | -2.176247 | 2.396754 |
| C | -4.420351 | -3.819145 | 1.400837 |
| C | -4.801809 | -1.053136 | 2.688226 |
| O | -3.104337 | -2.262296 | -1.912989 |
| C | -1.952832 | -2.943808 | -1.414475 |
| H | -1.935429 | -2.721799 | 3.357542 |
| H | -1.555617 | -1.155735 | 2.563178 |
| H | -1.227917 | -2.657891 | 1.707602 |
| H | -5.364225 | -3.729685 | 0.832631 |
| H | -4.661258 | -4.280788 | 2.375670 |
| H | -3.759932 | -4.526044 | 0.869873 |
| H | -4.485733 | 0.004376 | 2.666639 |
| H | -5.846495 | -1.112361 | 2.337920 |
| H | -4.784171 | -1.384872 | 3.742998 |
| H | -2.265063 | -3.822359 | -0.825202 |
| H | -1.301870 | -2.285181 | -0.817042 |
| H | -1.415619 | -3.285169 | -2.309784 |
| C | 1.039291 | 3.416370 | 0.173414 |
| C | 0.358792 | 4.185557 | 1.126870 |
| C | -0.933974 | 4.642293 | 0.889919 |
| C | -1.549617 | 4.308788 | -0.311318 |
| C | -0.899293 | 3.555714 | -1.284150 |
| C | 0.393662 | 3.116990 | -1.036745 |
| H | 0.839374 | 4.402418 | 2.084527 |
| H | -1.481558 | 5.222301 | 1.633580 |
| N | -2.934714 | 4.733212 | -0.546896 |
| H | -1.406839 | 3.315995 | -2.219529 |
| H | 0.906441 | 2.520538 | -1.793154 |
| C | 1.606862 | -4.282318 | -0.597434 |
| C | 0.455753 | -4.997976 | -0.294245 |
| C | 0.047680 | -5.068901 | 1.033582 |
| C | 0.797557 | -4.507688 | 2.063823 |
| C | 1.946535 | -3.797565 | 1.743871 |
| H | 1.905568 | -4.160938 | -1.641868 |
| H | -0.148490 | -5.463197 | -1.073673 |
| N | -1.243959 | -5.686470 | 1.346834 |
| H | 0.453870 | -4.596687 | 3.094677 |
| H | 2.517476 | -3.314918 | 2.538367 |
| O | -3.507506 | 4.278356 | -1.520091 |
| O | -3.433774 | 5.504277 | 0.240534 |
| O | -1.586161 | -5.737238 | 2.507751 |
| O | -1.919461 | -6.085743 | 0.416114 |
| C | 4.713899 | 3.236808 | 1.189179 |
| C | 5.014939 | 1.868786 | 0.923762 |
| C | 5.720777 | 4.077585 | 1.738101 |
| C | 6.965960 | 3.583849 | 2.040639 |
| H | 5.480550 | 5.128619 | 1.926074 |
| H | 7.730203 | 4.238882 | 2.468098 |
| C | 6.306469 | 1.383169 | 1.270112 |
| C | 7.254748 | 2.217026 | 1.812860 |
| H | 6.538243 | 0.328040 | 1.108417 |
| H | 8.238898 | 1.819444 | 2.076574 |
| C | 5.212806 | -0.759091 | -1.025971 |
| C | 5.333430 | -2.129176 | -1.404931 |
| C | 6.049391 | 0.189908 | -1.679021 |
| C | 6.985094 | -0.205649 | -2.604875 |
| H | 5.940360 | 1.249902 | -1.443499 |
| H | 7.614580 | 0.544825 | -3.091448 |
| C | 6.320683 | -2.509217 | -2.355561 |
| C | 7.136794 | -1.572420 | -2.939407 |
| H | 6.409678 | -3.566670 | -2.623308 |
| H | 7.890390 | -1.875424 | -3.671632 |
| C | -5.295071 | -1.056920 | -3.094138 |
| H | -4.424257 | -1.301714 | -3.719776 |
| H | -6.018894 | -1.890740 | -3.176411 |
| H | -5.787114 | -0.161571 | -3.516156 |
| C | -6.018802 | -0.333171 | -0.753482 |
| H | -6.799019 | -1.111764 | -0.642242 |
| H | -5.657471 | -0.067018 | 0.249802 |
| H | -6.520596 | 0.553025 | -1.182669 |
| Charge: | 0 |
| Multiplicity: | 1 |