| Title: | Mannich_R_initial_TS109_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490292 |
| 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_TS109_0 | |||
| C | 3.762394 | 2.376690 | 0.624030 |
| H | 4.925764 | 3.539133 | 1.990607 |
| C | 4.809443 | 2.571499 | 1.492710 |
| C | 4.524278 | 0.064005 | 0.224132 |
| C | 3.655491 | 1.110729 | -0.018397 |
| C | 3.006761 | -1.825170 | -0.263030 |
| C | 4.254742 | -1.250113 | -0.428913 |
| C | 3.622759 | -3.780686 | -1.517722 |
| C | 2.674475 | -3.110518 | -0.782369 |
| H | 3.397545 | -4.775307 | -1.915092 |
| O | 2.037829 | -1.152140 | 0.418477 |
| O | 2.612153 | 0.916269 | -0.872999 |
| P | 1.285118 | 0.136464 | -0.293615 |
| O | 0.480753 | -0.269454 | -1.492256 |
| O | 0.632138 | 0.889955 | 0.826763 |
| H | -1.001656 | 0.999651 | 0.460661 |
| H | -2.708371 | 5.814766 | -2.395403 |
| C | -2.563925 | 4.869313 | -1.867001 |
| C | -2.150322 | 2.450377 | -0.530954 |
| C | -1.823072 | 3.857269 | -2.461543 |
| C | -3.091882 | 4.694594 | -0.585129 |
| C | -2.869199 | 3.490671 | 0.071460 |
| C | -1.592717 | 2.631920 | -1.814245 |
| H | -1.397486 | 3.978751 | -3.460642 |
| H | -3.638320 | 5.500829 | -0.091017 |
| H | -3.243327 | 3.340429 | 1.088739 |
| N | -1.984664 | 1.228755 | 0.182055 |
| C | -3.016874 | 0.542040 | 0.672743 |
| H | -3.980997 | 1.051360 | 0.587709 |
| C | -2.868618 | -0.327366 | 1.858500 |
| C | -2.715333 | -1.974644 | 4.122706 |
| C | -3.998656 | -0.553440 | 2.657518 |
| C | -1.651855 | -0.920799 | 2.219226 |
| C | -1.582605 | -1.738101 | 3.344838 |
| C | -3.925499 | -1.370286 | 3.781363 |
| H | -4.950823 | -0.083151 | 2.390800 |
| H | -0.743033 | -0.721178 | 1.647678 |
| H | -0.623593 | -2.185584 | 3.620315 |
| H | -4.815261 | -1.533597 | 4.396110 |
| H | -2.653112 | -2.619157 | 5.003884 |
| O | -0.929663 | 1.706499 | -2.509584 |
| H | -0.496127 | 0.954442 | -2.011878 |
| C | 1.330328 | -3.686319 | -0.516563 |
| C | -3.601446 | -0.863448 | -0.899743 |
| C | -4.681005 | -1.453291 | -0.245197 |
| O | -5.879524 | -0.954494 | -0.115514 |
| Si | -7.058009 | 0.229425 | -0.528635 |
| C | -6.501670 | 1.915008 | 0.062830 |
| C | -8.534021 | -0.354587 | 0.456395 |
| C | -7.395152 | 0.152612 | -2.363122 |
| O | -4.478568 | -2.586391 | 0.390284 |
| C | -5.530245 | -3.240479 | 1.083289 |
| H | -7.337969 | 2.627679 | -0.063340 |
| H | -5.637881 | 2.325426 | -0.488039 |
| H | -6.248762 | 1.898640 | 1.138040 |
| H | -9.398064 | 0.317034 | 0.305151 |
| H | -8.308596 | -0.376455 | 1.537168 |
| H | -8.838286 | -1.371240 | 0.151452 |
| H | -8.313049 | 0.725141 | -2.590225 |
| H | -7.562760 | -0.889722 | -2.686831 |
| H | -6.576328 | 0.573752 | -2.968117 |
| H | -6.369202 | -3.446518 | 0.399469 |
| H | -5.879232 | -2.632394 | 1.932407 |
| H | -5.088294 | -4.180930 | 1.437397 |
| C | 2.719233 | 3.413170 | 0.401891 |
| C | 2.049841 | 3.962089 | 1.503220 |
| C | 1.061658 | 4.924868 | 1.332236 |
| C | 0.754991 | 5.343931 | 0.042415 |
| C | 1.391832 | 4.810178 | -1.074055 |
| C | 2.366594 | 3.837114 | -0.887534 |
| H | 2.287492 | 3.603737 | 2.507835 |
| H | 0.525495 | 5.350582 | 2.180883 |
| N | -0.253445 | 6.394832 | -0.143035 |
| H | 1.118184 | 5.159343 | -2.069929 |
| H | 2.860864 | 3.398360 | -1.756469 |
| C | 0.542854 | -4.177753 | -1.565897 |
| C | -0.730075 | -4.686462 | -1.327440 |
| C | -1.207434 | -4.705899 | -0.021792 |
| C | -0.438438 | -4.256394 | 1.047595 |
| C | 0.825329 | -3.743309 | 0.792306 |
| H | 0.917356 | -4.119535 | -2.590999 |
| H | -1.365847 | -5.034669 | -2.142164 |
| N | -2.586223 | -5.135036 | 0.234048 |
| H | -0.849728 | -4.289167 | 2.056480 |
| H | 1.429240 | -3.363907 | 1.619016 |
| O | -0.926537 | 6.708493 | 0.815930 |
| O | -0.348779 | 6.895955 | -1.243234 |
| O | -3.302564 | -5.348781 | -0.719761 |
| O | -2.939763 | -5.234322 | 1.392727 |
| C | 5.736105 | 1.535524 | 1.785295 |
| C | 5.581393 | 0.255951 | 1.174808 |
| C | 6.792172 | 1.742265 | 2.714947 |
| C | 7.644891 | 0.721110 | 3.054633 |
| H | 6.906328 | 2.733160 | 3.165257 |
| H | 8.451108 | 0.891238 | 3.773649 |
| C | 6.462125 | -0.788670 | 1.573011 |
| H | 6.331828 | -1.787146 | 1.151277 |
| C | 7.465918 | -0.561592 | 2.484127 |
| H | 8.128768 | -1.381657 | 2.774582 |
| C | 5.216571 | -1.927383 | -1.248587 |
| C | 4.895734 | -3.209766 | -1.782432 |
| C | 6.472796 | -1.351800 | -1.588058 |
| C | 7.370960 | -2.027784 | -2.378674 |
| H | 6.717292 | -0.352860 | -1.220692 |
| H | 8.328050 | -1.562398 | -2.630651 |
| C | 5.851292 | -3.889772 | -2.586580 |
| C | 7.064984 | -3.317009 | -2.876657 |
| H | 5.596215 | -4.878449 | -2.980452 |
| H | 7.789985 | -3.846835 | -3.500756 |
| C | -2.366067 | -1.710503 | -1.047913 |
| H | -1.490355 | -1.091525 | -1.300068 |
| H | -2.138431 | -2.256492 | -0.120991 |
| H | -2.492855 | -2.458785 | -1.852577 |
| C | -3.865425 | 0.099121 | -2.035093 |
| H | -4.328755 | -0.420943 | -2.894511 |
| H | -4.505784 | 0.952790 | -1.762727 |
| H | -2.909244 | 0.511087 | -2.390557 |
| Charge: | 0 |
| Multiplicity: | 1 |