| Title: | Mannich_R_second_TS20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490455 |
| 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_TS20 | |||
| C | 2.864883 | 2.403085 | -0.153660 |
| H | 3.710163 | 3.687145 | 1.332358 |
| C | 3.630768 | 2.661892 | 0.958797 |
| C | 3.464376 | 0.022773 | -0.005098 |
| C | 2.795969 | 1.061043 | -0.626956 |
| C | 2.033357 | -1.861585 | -0.676211 |
| C | 3.310695 | -1.353816 | -0.547492 |
| C | 2.842672 | -3.971381 | -1.490825 |
| C | 1.778218 | -3.187967 | -1.117215 |
| H | 2.668028 | -4.998746 | -1.825127 |
| O | 0.966327 | -1.071232 | -0.381614 |
| O | 2.011443 | 0.793317 | -1.712371 |
| P | 0.525561 | 0.112935 | -1.468243 |
| O | 0.006485 | -0.432965 | -2.737174 |
| O | -0.305510 | 1.037434 | -0.584388 |
| H | -1.183303 | -0.003154 | 0.599069 |
| H | 2.483814 | -0.808119 | 5.035419 |
| C | 1.669975 | -0.759350 | 4.307078 |
| C | -0.389362 | -0.613480 | 2.417905 |
| C | 1.533691 | 0.369319 | 3.505068 |
| C | 0.783347 | -1.826395 | 4.164837 |
| C | -0.232312 | -1.750754 | 3.215035 |
| C | 0.513942 | 0.463904 | 2.554619 |
| H | 2.224486 | 1.211088 | 3.592388 |
| H | 0.889909 | -2.725973 | 4.776490 |
| H | -0.909555 | -2.599073 | 3.078990 |
| N | -1.416592 | -0.538357 | 1.448953 |
| C | -2.640125 | -1.068546 | 1.556588 |
| H | -2.802488 | -1.688020 | 2.443663 |
| C | -3.350904 | -1.518598 | 0.337241 |
| C | -4.677131 | -2.477651 | -1.941452 |
| C | -4.454012 | -2.374594 | 0.461099 |
| C | -2.919887 | -1.151165 | -0.945351 |
| C | -3.570817 | -1.638196 | -2.074515 |
| C | -5.121925 | -2.839042 | -0.668462 |
| H | -4.778017 | -2.708199 | 1.450432 |
| H | -2.068235 | -0.488103 | -1.096373 |
| H | -3.184953 | -1.364180 | -3.059772 |
| H | -5.962537 | -3.528185 | -0.555454 |
| H | -5.178970 | -2.876465 | -2.827054 |
| O | 0.394707 | 1.607005 | 1.852335 |
| H | 0.145014 | 1.451857 | 0.893721 |
| C | 0.385850 | -3.707057 | -1.099620 |
| C | -3.902974 | 0.401399 | 2.524853 |
| C | -4.180824 | 1.015979 | 1.299886 |
| O | -3.312428 | 1.748818 | 0.676836 |
| Si | -3.042523 | 3.449155 | 0.392248 |
| C | -2.317118 | 3.528871 | -1.310104 |
| C | -1.925718 | 4.056257 | 1.753321 |
| C | -4.733633 | 4.249453 | 0.518918 |
| O | -5.310824 | 0.715368 | 0.693808 |
| C | -5.530542 | 0.962876 | -0.689307 |
| H | -2.104762 | 4.580969 | -1.568934 |
| H | -3.015062 | 3.124148 | -2.064026 |
| H | -1.383317 | 2.939828 | -1.350884 |
| H | -1.641750 | 5.106268 | 1.559385 |
| H | -1.008201 | 3.445944 | 1.821175 |
| H | -2.435944 | 4.022273 | 2.731667 |
| H | -4.623989 | 5.348403 | 0.472711 |
| H | -5.231593 | 4.006442 | 1.475016 |
| H | -5.401174 | 3.951289 | -0.307518 |
| H | -6.289216 | 1.755474 | -0.783745 |
| H | -5.908940 | 0.025636 | -1.123448 |
| H | -4.602166 | 1.254781 | -1.198875 |
| C | 2.074504 | 3.478658 | -0.800837 |
| C | 1.321556 | 4.351350 | -0.001571 |
| C | 0.564371 | 5.366222 | -0.572752 |
| C | 0.566516 | 5.504049 | -1.955952 |
| C | 1.310850 | 4.663629 | -2.777408 |
| C | 2.056969 | 3.647096 | -2.193586 |
| H | 1.304727 | 4.204764 | 1.081267 |
| H | -0.038044 | 6.041729 | 0.035415 |
| N | -0.273514 | 6.540515 | -2.566596 |
| H | 1.289605 | 4.804758 | -3.858750 |
| H | 2.629159 | 2.968770 | -2.828322 |
| C | -0.262034 | -4.098722 | -2.275259 |
| C | -1.538171 | -4.652837 | -2.228539 |
| C | -2.153734 | -4.813549 | -0.992124 |
| C | -1.544203 | -4.406117 | 0.191584 |
| C | -0.278118 | -3.841445 | 0.128186 |
| H | 0.236017 | -3.953286 | -3.236663 |
| H | -2.058847 | -4.964307 | -3.134592 |
| N | -3.482296 | -5.432799 | -0.929886 |
| H | -2.063591 | -4.545796 | 1.140372 |
| H | 0.221109 | -3.512074 | 1.043361 |
| O | -1.143275 | 7.036188 | -1.875553 |
| O | -0.060330 | 6.835031 | -3.720820 |
| O | -4.034732 | -5.696137 | -1.976495 |
| O | -3.957889 | -5.640605 | 0.167328 |
| C | 4.294146 | 1.628216 | 1.665666 |
| C | 4.192726 | 0.286763 | 1.199679 |
| C | 5.004661 | 1.899223 | 2.867444 |
| C | 5.562655 | 0.880906 | 3.600429 |
| H | 5.084177 | 2.936420 | 3.207526 |
| H | 6.099245 | 1.098739 | 4.528141 |
| C | 4.768641 | -0.746811 | 1.989464 |
| H | 4.663330 | -1.785100 | 1.669037 |
| C | 5.431696 | -0.457664 | 3.157791 |
| H | 5.857499 | -1.269800 | 3.753851 |
| C | 4.419029 | -2.156740 | -0.970560 |
| C | 4.174745 | -3.478681 | -1.445081 |
| C | 5.757687 | -1.674837 | -0.972312 |
| C | 6.795306 | -2.471395 | -1.393902 |
| H | 5.956326 | -0.653129 | -0.641004 |
| H | 7.815973 | -2.078498 | -1.390986 |
| C | 5.270306 | -4.280861 | -1.866429 |
| C | 6.553774 | -3.793136 | -1.839249 |
| H | 5.070362 | -5.296667 | -2.221107 |
| H | 7.388146 | -4.418079 | -2.169596 |
| C | -5.002430 | -0.370948 | 3.211282 |
| H | -5.614590 | 0.301545 | 3.841345 |
| H | -5.679550 | -0.862344 | 2.498162 |
| H | -4.574400 | -1.136712 | 3.882889 |
| C | -2.893792 | 1.054340 | 3.435694 |
| H | -2.486773 | 0.322369 | 4.153250 |
| H | -2.051239 | 1.489656 | 2.880009 |
| H | -3.370745 | 1.861041 | 4.024717 |
| Charge: | 0 |
| Multiplicity: | 1 |