| Title: | Mannich_R_initial_TS181_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490332 |
| 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_TS181_0 | |||
| C | -2.820861 | 2.939571 | -0.695617 |
| H | -3.704884 | 4.528126 | -1.824219 |
| C | -3.815750 | 3.501404 | -1.461792 |
| C | -4.133049 | 0.861237 | -0.519286 |
| C | -3.008919 | 1.609787 | -0.213828 |
| C | -3.166645 | -1.390686 | -0.258605 |
| C | -4.219718 | -0.533249 | 0.000109 |
| C | -4.182331 | -3.182382 | 0.969649 |
| C | -3.114994 | -2.725325 | 0.233698 |
| H | -4.177163 | -4.209556 | 1.347181 |
| O | -2.091215 | -0.922885 | -0.958980 |
| O | -2.028627 | 1.063201 | 0.559302 |
| P | -0.995354 | -0.058924 | -0.080752 |
| O | -0.450889 | -0.862656 | 1.056456 |
| O | -0.049833 | 0.587777 | -1.052787 |
| H | 1.239763 | -0.685280 | 0.929857 |
| H | 4.043431 | -4.874330 | -2.014428 |
| C | 3.689466 | -4.031741 | -1.415765 |
| C | 2.745987 | -1.870468 | 0.098557 |
| C | 2.970838 | -3.007730 | -2.022089 |
| C | 3.919755 | -4.001071 | -0.040083 |
| C | 3.434290 | -2.928308 | 0.701915 |
| C | 2.480901 | -1.917241 | -1.287995 |
| H | 2.757521 | -3.027701 | -3.093953 |
| H | 4.444465 | -4.820421 | 0.455742 |
| H | 3.578250 | -2.912778 | 1.786056 |
| N | 2.278654 | -0.775619 | 0.878530 |
| C | 3.000793 | -0.198890 | 1.860260 |
| H | 3.899173 | -0.748890 | 2.154037 |
| C | 2.266571 | 0.446461 | 2.968748 |
| C | 0.914305 | 1.631220 | 5.112012 |
| C | 2.722059 | 0.268011 | 4.279734 |
| C | 1.134255 | 1.237529 | 2.735947 |
| C | 0.463139 | 1.821083 | 3.804671 |
| C | 2.048006 | 0.855473 | 5.348796 |
| H | 3.609320 | -0.345315 | 4.467109 |
| H | 0.797891 | 1.421445 | 1.713314 |
| H | -0.427771 | 2.426588 | 3.617938 |
| H | 2.407662 | 0.702633 | 6.370029 |
| H | 0.379483 | 2.090481 | 5.948032 |
| O | 1.850603 | -0.962417 | -1.979658 |
| H | 1.198809 | -0.383308 | -1.486659 |
| C | -1.913042 | -3.568505 | 0.001482 |
| C | 4.304631 | 1.419135 | 1.323452 |
| C | 3.880588 | 1.415617 | -0.015537 |
| O | 4.325545 | 0.584421 | -0.893263 |
| Si | 5.582525 | 0.213835 | -2.020109 |
| C | 6.745829 | 1.677523 | -1.957318 |
| C | 4.715554 | 0.041816 | -3.660109 |
| C | 6.367154 | -1.375531 | -1.449052 |
| O | 2.870550 | 2.172204 | -0.348324 |
| C | 2.379271 | 2.219154 | -1.692397 |
| H | 7.560670 | 1.554448 | -2.693620 |
| H | 7.207886 | 1.784836 | -0.960442 |
| H | 6.219083 | 2.618703 | -2.196246 |
| H | 4.392081 | 1.022175 | -4.050930 |
| H | 3.818518 | -0.592316 | -3.548854 |
| H | 5.382638 | -0.420708 | -4.409473 |
| H | 7.004004 | -1.789602 | -2.251820 |
| H | 5.594970 | -2.128401 | -1.212155 |
| H | 7.001514 | -1.232035 | -0.557975 |
| H | 2.607759 | 1.286775 | -2.222562 |
| H | 2.831769 | 3.095479 | -2.183745 |
| H | 1.291387 | 2.318370 | -1.610656 |
| C | -1.544477 | 3.653578 | -0.437428 |
| C | -0.867054 | 4.264623 | -1.502082 |
| C | 0.373685 | 4.861927 | -1.313231 |
| C | 0.933110 | 4.851214 | -0.040797 |
| C | 0.264041 | 4.303408 | 1.049446 |
| C | -0.970898 | 3.702811 | 0.842177 |
| H | -1.297171 | 4.225025 | -2.506099 |
| H | 0.926206 | 5.301636 | -2.144448 |
| N | 2.285851 | 5.385720 | 0.146337 |
| H | 0.724712 | 4.331130 | 2.038259 |
| H | -1.495604 | 3.243167 | 1.681055 |
| C | -1.275347 | -4.174749 | 1.091826 |
| C | -0.167263 | -4.993337 | 0.907130 |
| C | 0.298701 | -5.203493 | -0.386183 |
| C | -0.294352 | -4.594095 | -1.487973 |
| C | -1.396166 | -3.771279 | -1.286170 |
| H | -1.641157 | -3.978501 | 2.102512 |
| H | 0.339305 | -5.469415 | 1.747141 |
| N | 1.429779 | -6.115064 | -0.595831 |
| H | 0.106959 | -4.775501 | -2.485274 |
| H | -1.866369 | -3.282538 | -2.141747 |
| O | 2.957017 | 5.578660 | -0.847162 |
| O | 2.660498 | 5.592505 | 1.280251 |
| O | 1.991096 | -6.555985 | 0.384677 |
| O | 1.733603 | -6.383265 | -1.739144 |
| C | -4.979718 | 2.775060 | -1.821548 |
| C | -5.129867 | 1.428631 | -1.379304 |
| C | -5.977955 | 3.354481 | -2.652840 |
| C | -7.066812 | 2.624494 | -3.059945 |
| H | -5.855158 | 4.393782 | -2.972988 |
| H | -7.826194 | 3.077710 | -3.703176 |
| C | -6.254224 | 0.690448 | -1.845167 |
| H | -6.362699 | -0.356398 | -1.554862 |
| C | -7.195450 | 1.272514 | -2.659799 |
| H | -8.048921 | 0.683447 | -3.007174 |
| C | -5.300746 | -0.996950 | 0.820090 |
| C | -5.287152 | -2.346129 | 1.279885 |
| C | -6.370716 | -0.155631 | 1.235434 |
| C | -7.389844 | -0.640459 | 2.019963 |
| H | -6.375087 | 0.892729 | 0.930161 |
| H | -8.199981 | 0.026498 | 2.328269 |
| C | -6.362745 | -2.821931 | 2.079254 |
| C | -7.396436 | -1.992627 | 2.438298 |
| H | -6.345267 | -3.863646 | 2.414145 |
| H | -8.216025 | -2.368391 | 3.057142 |
| C | 3.980413 | 2.650883 | 2.138264 |
| H | 4.670738 | 3.475960 | 1.880302 |
| H | 2.958203 | 3.012538 | 1.966434 |
| H | 4.089289 | 2.444541 | 3.215438 |
| C | 5.641707 | 0.791551 | 1.641826 |
| H | 5.689131 | 0.542255 | 2.717613 |
| H | 5.821466 | -0.135840 | 1.075626 |
| H | 6.475962 | 1.490552 | 1.442443 |
| Charge: | 0 |
| Multiplicity: | 1 |