| Title: | Mannich_R_initial_TS282_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490377 |
| 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_TS282_0 | |||
| C | -3.637731 | 0.684484 | -0.286652 |
| H | -5.138326 | 0.598600 | 1.238596 |
| C | -4.227965 | 1.093048 | 0.887540 |
| C | -1.964959 | 2.483214 | -0.047344 |
| C | -2.472952 | 1.388240 | -0.720804 |
| C | 0.388446 | 2.488147 | -0.824614 |
| C | -0.771345 | 3.197975 | -0.579477 |
| C | 1.647047 | 4.493459 | -1.240596 |
| C | 1.626171 | 3.125218 | -1.122649 |
| H | 2.590772 | 5.002970 | -1.458396 |
| O | 0.401823 | 1.140485 | -0.686423 |
| O | -1.831131 | 0.946530 | -1.842830 |
| P | -0.437109 | 0.086909 | -1.663387 |
| O | 0.186477 | -0.108587 | -2.988418 |
| O | -0.643468 | -1.062937 | -0.682191 |
| H | 0.997302 | -0.935583 | 0.262426 |
| H | 0.685573 | 2.795592 | 4.721648 |
| C | 0.910469 | 2.058581 | 3.945768 |
| C | 1.454962 | 0.161360 | 1.959848 |
| C | -0.129566 | 1.374160 | 3.326651 |
| C | 2.229444 | 1.818784 | 3.559201 |
| C | 2.489759 | 0.883599 | 2.562230 |
| C | 0.116517 | 0.430155 | 2.323649 |
| H | -1.171947 | 1.558557 | 3.598525 |
| H | 3.054781 | 2.369048 | 4.018307 |
| H | 3.517686 | 0.719627 | 2.227614 |
| N | 1.729777 | -0.804007 | 0.967810 |
| C | 2.790213 | -1.626196 | 0.929230 |
| H | 3.582727 | -1.380829 | 1.641284 |
| C | 3.268465 | -2.152156 | -0.367250 |
| C | 4.282889 | -3.101086 | -2.800429 |
| C | 4.630031 | -2.459779 | -0.501281 |
| C | 2.423852 | -2.311162 | -1.472941 |
| C | 2.930638 | -2.780802 | -2.681266 |
| C | 5.134781 | -2.935402 | -1.707713 |
| H | 5.311214 | -2.297113 | 0.338893 |
| H | 1.365034 | -2.050934 | -1.422770 |
| H | 2.258057 | -2.870535 | -3.538141 |
| H | 6.202857 | -3.144777 | -1.803509 |
| H | 4.681734 | -3.459066 | -3.753558 |
| O | -0.945513 | -0.213246 | 1.813702 |
| H | -0.825589 | -0.574777 | 0.891158 |
| C | 2.864849 | 2.309415 | -1.234178 |
| C | 2.425368 | -3.390993 | 2.085185 |
| C | 1.164016 | -3.571937 | 1.505343 |
| O | 0.122676 | -2.907669 | 1.898864 |
| Si | -1.165007 | -3.207211 | 3.029867 |
| C | -0.898476 | -2.190344 | 4.568504 |
| C | -1.009547 | -5.038639 | 3.406203 |
| C | -2.737728 | -2.781794 | 2.135074 |
| O | 1.052885 | -4.303232 | 0.421172 |
| C | -0.158982 | -4.274471 | -0.339125 |
| H | -0.046677 | -2.554677 | 5.166681 |
| H | -1.804547 | -2.253309 | 5.199352 |
| H | -0.730110 | -1.128164 | 4.325912 |
| H | -1.135279 | -5.664086 | 2.504818 |
| H | -1.782011 | -5.346507 | 4.134056 |
| H | -0.024969 | -5.273350 | 3.849898 |
| H | -2.780783 | -3.255634 | 1.139994 |
| H | -2.791969 | -1.689373 | 1.997209 |
| H | -3.616182 | -3.115090 | 2.717194 |
| H | 0.090849 | -4.756815 | -1.292967 |
| H | -0.496892 | -3.237939 | -0.505745 |
| H | -0.938029 | -4.860105 | 0.176727 |
| C | -4.195864 | -0.453843 | -1.063785 |
| C | -4.758214 | -1.550227 | -0.391151 |
| C | -5.305120 | -2.623341 | -1.083560 |
| C | -5.294030 | -2.595144 | -2.473501 |
| C | -4.760265 | -1.520024 | -3.176290 |
| C | -4.213538 | -0.455808 | -2.468694 |
| H | -4.749450 | -1.578411 | 0.699730 |
| H | -5.731491 | -3.481449 | -0.562832 |
| N | -5.859540 | -3.732672 | -3.215775 |
| H | -4.775434 | -1.526232 | -4.266727 |
| H | -3.788706 | 0.383811 | -3.018849 |
| C | 3.001097 | 1.330115 | -2.228558 |
| C | 4.180399 | 0.602565 | -2.340859 |
| C | 5.198942 | 0.827556 | -1.420873 |
| C | 5.079993 | 1.766185 | -0.401427 |
| C | 3.912252 | 2.518776 | -0.326833 |
| H | 2.172028 | 1.119502 | -2.910091 |
| H | 4.306231 | -0.152516 | -3.118031 |
| N | 6.431582 | 0.040921 | -1.515838 |
| H | 5.895800 | 1.901801 | 0.310409 |
| H | 3.796718 | 3.267018 | 0.462008 |
| O | -6.280065 | -4.669694 | -2.570571 |
| O | -5.869656 | -3.665920 | -4.425177 |
| O | 6.716214 | -0.435792 | -2.592467 |
| O | 7.089795 | -0.095433 | -0.503583 |
| C | -3.694381 | 2.146690 | 1.671559 |
| C | -2.550000 | 2.854898 | 1.209520 |
| C | -4.276114 | 2.493654 | 2.921896 |
| C | -3.736390 | 3.489134 | 3.698893 |
| H | -5.161319 | 1.945282 | 3.258712 |
| H | -4.189277 | 3.745787 | 4.660644 |
| C | -2.004438 | 3.868112 | 2.046332 |
| H | -1.098547 | 4.389970 | 1.735080 |
| C | -2.582261 | 4.177070 | 3.254373 |
| H | -2.138422 | 4.954775 | 3.882356 |
| C | -0.769255 | 4.613571 | -0.811416 |
| C | 0.458155 | 5.263196 | -1.130210 |
| C | -1.953143 | 5.400390 | -0.754478 |
| C | -1.913125 | 6.756618 | -0.973678 |
| H | -2.907699 | 4.912635 | -0.544799 |
| H | -2.837668 | 7.339449 | -0.933053 |
| C | 0.469579 | 6.669152 | -1.340658 |
| C | -0.687673 | 7.404142 | -1.260507 |
| H | 1.420488 | 7.155612 | -1.578887 |
| H | -0.668089 | 8.484330 | -1.429702 |
| C | 3.511300 | -4.384970 | 1.754369 |
| H | 3.471096 | -4.716578 | 0.707136 |
| H | 4.506741 | -3.947946 | 1.941233 |
| H | 3.421127 | -5.277080 | 2.403257 |
| C | 2.473660 | -2.807944 | 3.480368 |
| H | 3.494867 | -2.458780 | 3.711661 |
| H | 1.791680 | -1.952675 | 3.602325 |
| H | 2.215998 | -3.568746 | 4.242305 |
| Charge: | 0 |
| Multiplicity: | 1 |