| Title: | Mannich_R_initial_TS122_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490299 |
| 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_TS122_0 | |||
| C | -2.803752 | -2.648497 | 0.735914 |
| H | -4.082140 | -4.276131 | 1.267803 |
| C | -4.011717 | -3.198058 | 1.093161 |
| C | -3.865147 | -0.440253 | 0.533939 |
| C | -2.738988 | -1.243978 | 0.501299 |
| C | -2.796351 | 1.804809 | 0.499673 |
| C | -3.771427 | 0.952090 | 0.014082 |
| C | -3.486091 | 3.571966 | -0.975779 |
| C | -2.603961 | 3.120805 | -0.019740 |
| H | -3.392999 | 4.592403 | -1.358990 |
| O | -1.993452 | 1.386954 | 1.517147 |
| O | -1.530596 | -0.699434 | 0.178709 |
| P | -0.793068 | 0.281326 | 1.297664 |
| O | 0.345628 | 0.911705 | 0.508272 |
| O | -0.538760 | -0.396173 | 2.589041 |
| H | 1.546549 | -0.383039 | 0.012254 |
| H | -0.180496 | -2.307070 | -5.211882 |
| C | 0.277158 | -2.073019 | -4.246633 |
| C | 1.431607 | -1.451861 | -1.764323 |
| C | 0.114726 | -0.808981 | -3.690972 |
| C | 1.018248 | -3.037124 | -3.562970 |
| C | 1.577995 | -2.723457 | -2.329408 |
| C | 0.686385 | -0.470277 | -2.459011 |
| H | -0.457869 | -0.031005 | -4.201848 |
| H | 1.151537 | -4.039958 | -3.977006 |
| H | 2.143983 | -3.486912 | -1.793207 |
| N | 2.009837 | -1.138868 | -0.510197 |
| C | 3.071071 | -1.758040 | 0.038312 |
| H | 3.384980 | -2.670608 | -0.471247 |
| C | 3.211579 | -1.799271 | 1.507060 |
| C | 3.470857 | -2.004346 | 4.288409 |
| C | 3.940347 | -2.854768 | 2.078028 |
| C | 2.610096 | -0.853767 | 2.344935 |
| C | 2.735656 | -0.961143 | 3.727508 |
| C | 4.071645 | -2.954351 | 3.459738 |
| H | 4.376445 | -3.622554 | 1.433122 |
| H | 2.008019 | -0.039135 | 1.939826 |
| H | 2.227738 | -0.232288 | 4.363383 |
| H | 4.632467 | -3.787210 | 3.892684 |
| H | 3.561543 | -2.089507 | 5.374989 |
| O | 0.577159 | 0.808167 | -2.054832 |
| H | 0.452881 | 0.909049 | -1.066445 |
| C | -1.435000 | 3.948738 | 0.371590 |
| C | 5.017844 | -0.889422 | -0.459599 |
| C | 4.418386 | -0.016780 | -1.378128 |
| O | 3.825687 | 1.075371 | -1.052435 |
| Si | 3.864432 | 2.694318 | -0.422927 |
| C | 2.956965 | 3.666008 | -1.722579 |
| C | 5.665938 | 3.183285 | -0.321213 |
| C | 3.019075 | 2.668254 | 1.230801 |
| O | 4.296258 | -0.412804 | -2.624926 |
| C | 3.570350 | 0.366037 | -3.572417 |
| H | 2.921772 | 4.730832 | -1.432520 |
| H | 1.924694 | 3.291490 | -1.836450 |
| H | 3.466386 | 3.592391 | -2.699646 |
| H | 6.182327 | 3.041248 | -1.287177 |
| H | 6.209719 | 2.615810 | 0.452478 |
| H | 5.732520 | 4.255866 | -0.061206 |
| H | 1.962931 | 2.358368 | 1.127368 |
| H | 3.057483 | 3.672653 | 1.689105 |
| H | 3.514845 | 1.975523 | 1.932691 |
| H | 4.259535 | 1.081626 | -4.051724 |
| H | 2.736213 | 0.897763 | -3.094305 |
| H | 3.187633 | -0.347151 | -4.314780 |
| C | -1.604598 | -3.498784 | 0.510379 |
| C | -0.422183 | -3.302483 | 1.238208 |
| C | 0.697802 | -4.079727 | 0.972747 |
| C | 0.625758 | -5.055273 | -0.016527 |
| C | -0.543728 | -5.300772 | -0.727172 |
| C | -1.655831 | -4.510498 | -0.458901 |
| H | -0.375297 | -2.522208 | 2.004574 |
| H | 1.622986 | -3.930070 | 1.529137 |
| N | 1.832166 | -5.810860 | -0.359379 |
| H | -0.563770 | -6.076576 | -1.493720 |
| H | -2.574080 | -4.657901 | -1.033624 |
| C | -0.748231 | 4.649277 | -0.632822 |
| C | 0.377892 | 5.406987 | -0.343477 |
| C | 0.837022 | 5.442201 | 0.967897 |
| C | 0.166460 | 4.783478 | 1.995220 |
| C | -0.970234 | 4.044182 | 1.693558 |
| H | -1.079130 | 4.567424 | -1.670848 |
| H | 0.914420 | 5.943956 | -1.125327 |
| N | 2.089524 | 6.144694 | 1.262469 |
| H | 0.548292 | 4.842744 | 3.015011 |
| H | -1.492489 | 3.517029 | 2.492006 |
| O | 2.907937 | -5.319119 | -0.062996 |
| O | 1.700731 | -6.866230 | -0.935899 |
| O | 2.715408 | 6.604092 | 0.326780 |
| O | 2.447680 | 6.205985 | 2.419234 |
| C | -5.164699 | -2.393400 | 1.290383 |
| C | -5.094509 | -0.997337 | 1.019262 |
| C | -6.384957 | -2.953589 | 1.758126 |
| C | -7.486854 | -2.162737 | 1.972522 |
| H | -6.426584 | -4.029176 | 1.955522 |
| H | -8.418729 | -2.602626 | 2.338546 |
| C | -6.247692 | -0.202608 | 1.269041 |
| H | -6.198346 | 0.875140 | 1.098228 |
| C | -7.410001 | -0.769445 | 1.734099 |
| H | -8.281264 | -0.137490 | 1.928085 |
| C | -4.614434 | 1.397379 | -1.060492 |
| C | -4.499385 | 2.741989 | -1.514692 |
| C | -5.547448 | 0.548700 | -1.721233 |
| C | -6.354088 | 1.027215 | -2.725723 |
| H | -5.616233 | -0.500621 | -1.430965 |
| H | -7.059987 | 0.352618 | -3.218416 |
| C | -5.360287 | 3.214900 | -2.543617 |
| C | -6.275872 | 2.380366 | -3.133881 |
| H | -5.267836 | 4.256390 | -2.866797 |
| H | -6.930412 | 2.750422 | -3.927877 |
| C | 5.772462 | -2.079662 | -1.004528 |
| H | 6.802575 | -1.799896 | -1.296386 |
| H | 5.858167 | -2.859556 | -0.228510 |
| H | 5.280825 | -2.520134 | -1.885170 |
| C | 5.598250 | -0.288602 | 0.798982 |
| H | 6.564864 | 0.205034 | 0.581881 |
| H | 4.930034 | 0.445100 | 1.272514 |
| H | 5.792511 | -1.074426 | 1.545861 |
| Charge: | 0 |
| Multiplicity: | 1 |