| Title: | Mannich_R_second_TS50 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490470 |
| 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_TS50 | |||
| C | 2.428335 | 2.764782 | 1.037961 |
| H | 3.637206 | 4.384499 | 1.735651 |
| C | 3.611605 | 3.328006 | 1.451077 |
| C | 3.578571 | 0.634352 | 0.619052 |
| C | 2.426534 | 1.394374 | 0.659149 |
| C | 2.582035 | -1.627527 | 0.701682 |
| C | 3.481400 | -0.759578 | 0.109041 |
| C | 3.186214 | -3.399879 | -0.801715 |
| C | 2.396247 | -2.965133 | 0.239386 |
| H | 3.092930 | -4.430214 | -1.156468 |
| O | 1.832420 | -1.181365 | 1.751896 |
| O | 1.233947 | 0.816580 | 0.343639 |
| P | 0.542673 | -0.185711 | 1.480885 |
| O | -0.492677 | -0.939734 | 0.654182 |
| O | 0.177299 | 0.520507 | 2.723913 |
| H | -1.139945 | 0.160072 | -0.567435 |
| H | 2.631278 | -0.248950 | -4.955930 |
| C | 1.812593 | -0.061343 | -4.256076 |
| C | -0.257325 | 0.400984 | -2.429274 |
| C | 1.404279 | -1.070485 | -3.389551 |
| C | 1.189346 | 1.185784 | -4.215623 |
| C | 0.168607 | 1.411865 | -3.295639 |
| C | 0.370070 | -0.864422 | -2.472391 |
| H | 1.884926 | -2.051576 | -3.397308 |
| H | 1.509882 | 1.991352 | -4.881187 |
| H | -0.295417 | 2.400805 | -3.233406 |
| N | -1.267891 | 0.645826 | -1.469711 |
| C | -2.343390 | 1.420817 | -1.636767 |
| H | -2.389858 | 1.954445 | -2.590977 |
| C | -2.910995 | 2.147101 | -0.478397 |
| C | -3.950207 | 3.621110 | 1.670256 |
| C | -3.797404 | 3.209201 | -0.703996 |
| C | -2.549626 | 1.834046 | 0.840375 |
| C | -3.059093 | 2.572904 | 1.903646 |
| C | -4.322706 | 3.934149 | 0.362033 |
| H | -4.057912 | 3.494448 | -1.726723 |
| H | -1.860144 | 1.020909 | 1.068641 |
| H | -2.730880 | 2.327723 | 2.917054 |
| H | -4.988430 | 4.778718 | 0.167375 |
| H | -4.334980 | 4.215555 | 2.503223 |
| O | -0.024514 | -1.899426 | -1.706887 |
| H | -0.213640 | -1.621265 | -0.763782 |
| C | 1.314423 | -3.829155 | 0.775046 |
| C | -3.933833 | 0.150189 | -2.422687 |
| C | -4.373282 | -0.170373 | -1.134657 |
| O | -3.722442 | -0.971628 | -0.351817 |
| Si | -3.855734 | -2.602900 | 0.253435 |
| C | -5.690356 | -2.972457 | 0.367119 |
| C | -3.021406 | -2.530463 | 1.907846 |
| C | -3.052155 | -3.707083 | -1.007453 |
| O | -5.408757 | 0.486575 | -0.650793 |
| C | -5.713216 | 0.522078 | 0.737367 |
| H | -5.828056 | -4.050120 | 0.571867 |
| H | -6.216831 | -2.746400 | -0.577830 |
| H | -6.181890 | -2.416821 | 1.183574 |
| H | -1.963073 | -2.242148 | 1.780023 |
| H | -3.080556 | -3.502436 | 2.428898 |
| H | -3.502355 | -1.775544 | 2.555160 |
| H | -3.593115 | -3.671814 | -1.969214 |
| H | -3.079784 | -4.747734 | -0.636977 |
| H | -2.000725 | -3.422812 | -1.185176 |
| H | -4.877768 | 0.143371 | 1.342134 |
| H | -6.620469 | -0.076849 | 0.912442 |
| H | -5.902040 | 1.575082 | 0.992609 |
| C | 1.187695 | 3.570261 | 0.910744 |
| C | 0.656613 | 4.265428 | 2.002709 |
| C | -0.450705 | 5.093461 | 1.845480 |
| C | -1.014635 | 5.223802 | 0.581002 |
| C | -0.523530 | 4.524898 | -0.518370 |
| C | 0.569335 | 3.687946 | -0.342852 |
| H | 1.111933 | 4.144410 | 2.988662 |
| H | -0.878171 | 5.640960 | 2.686108 |
| N | -2.158572 | 6.123423 | 0.397727 |
| H | -0.997347 | 4.652917 | -1.492341 |
| H | 0.970653 | 3.128540 | -1.192069 |
| C | 0.580313 | -4.618236 | -0.124191 |
| C | -0.487033 | -5.394124 | 0.304631 |
| C | -0.843411 | -5.354651 | 1.647421 |
| C | -0.117056 | -4.612637 | 2.574735 |
| C | 0.964858 | -3.860135 | 2.135258 |
| H | 0.810872 | -4.578121 | -1.190287 |
| H | -1.065519 | -5.995625 | -0.396015 |
| N | -2.051171 | -6.063710 | 2.081164 |
| H | -0.415718 | -4.614939 | 3.623544 |
| H | 1.527339 | -3.265292 | 2.854826 |
| O | -2.643426 | 6.632325 | 1.385812 |
| O | -2.561471 | 6.301810 | -0.733154 |
| O | -2.733498 | -6.594663 | 1.226423 |
| O | -2.318544 | -6.059337 | 3.263732 |
| C | 4.812936 | 2.572020 | 1.506501 |
| C | 4.804396 | 1.210163 | 1.086684 |
| C | 6.025429 | 3.150147 | 1.972196 |
| C | 7.179540 | 2.409030 | 2.040515 |
| H | 6.020535 | 4.199269 | 2.283544 |
| H | 8.105457 | 2.862842 | 2.404625 |
| C | 6.011864 | 0.464636 | 1.186815 |
| H | 6.012923 | -0.589119 | 0.899414 |
| C | 7.166598 | 1.048461 | 1.650257 |
| H | 8.082141 | 0.454772 | 1.723961 |
| C | 4.216255 | -1.189830 | -1.042224 |
| C | 4.090329 | -2.540509 | -1.471923 |
| C | 5.030136 | -0.311184 | -1.810408 |
| C | 5.704304 | -0.761781 | -2.919795 |
| H | 5.104178 | 0.738752 | -1.520862 |
| H | 6.316493 | -0.066105 | -3.500645 |
| C | 4.817996 | -2.984273 | -2.610769 |
| C | 5.609402 | -2.116491 | -3.321555 |
| H | 4.721086 | -4.029236 | -2.921454 |
| H | 6.157942 | -2.464197 | -4.201435 |
| C | -4.797132 | 1.049456 | -3.273267 |
| H | -4.187443 | 1.546085 | -4.049041 |
| H | -5.572306 | 0.462860 | -3.801485 |
| H | -5.313766 | 1.818592 | -2.680977 |
| C | -3.103126 | -0.862564 | -3.168629 |
| H | -3.753302 | -1.621160 | -3.644868 |
| H | -2.528438 | -0.373563 | -3.973221 |
| H | -2.390837 | -1.386217 | -2.514619 |
| Charge: | 0 |
| Multiplicity: | 1 |