| Title: | Mannich_R_initial_TS125_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490301 |
| 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_TS125_0 | |||
| C | -2.802646 | -2.649958 | 0.735298 |
| H | -4.079972 | -4.278559 | 1.266784 |
| C | -4.010236 | -3.200400 | 1.092392 |
| C | -3.865482 | -0.442290 | 0.533837 |
| C | -2.738882 | -1.245359 | 0.500865 |
| C | -2.797808 | 1.803366 | 0.499325 |
| C | -3.772650 | 0.950176 | 0.013990 |
| C | -3.489052 | 3.570468 | -0.975469 |
| C | -2.606311 | 3.119557 | -0.019910 |
| H | -3.396662 | 4.591038 | -1.358493 |
| O | -1.994298 | 1.385997 | 1.516475 |
| O | -1.530941 | -0.700100 | 0.178002 |
| P | -0.793540 | 0.280833 | 1.296856 |
| O | 0.344962 | 0.911393 | 0.507363 |
| O | -0.538943 | -0.396423 | 2.588323 |
| H | 1.547543 | -0.383375 | 0.012024 |
| H | -0.175120 | -2.310681 | -5.212313 |
| C | 0.281901 | -2.075837 | -4.246978 |
| C | 1.434581 | -1.452702 | -1.764347 |
| C | 0.117116 | -0.812113 | -3.691339 |
| C | 1.024694 | -3.038580 | -3.563241 |
| C | 1.583513 | -2.723949 | -2.329536 |
| C | 0.687986 | -0.472329 | -2.459314 |
| H | -0.456661 | -0.035113 | -4.202367 |
| H | 1.160010 | -4.041124 | -3.977298 |
| H | 2.150839 | -3.486392 | -1.793321 |
| N | 2.011714 | -1.138905 | -0.509962 |
| C | 3.073343 | -1.756777 | 0.039415 |
| H | 3.388376 | -2.669335 | -0.469488 |
| C | 3.212679 | -1.797064 | 1.508312 |
| C | 3.469800 | -1.999712 | 4.290040 |
| C | 3.941934 | -2.851436 | 2.080701 |
| C | 2.609538 | -0.851554 | 2.344963 |
| C | 2.734000 | -0.957716 | 3.727719 |
| C | 4.072185 | -2.949777 | 3.462609 |
| H | 4.379236 | -3.619357 | 1.436775 |
| H | 2.006936 | -0.037849 | 1.938783 |
| H | 2.224731 | -0.228910 | 4.362556 |
| H | 4.633459 | -3.781745 | 3.896683 |
| H | 3.559690 | -2.083934 | 5.376756 |
| O | 0.576798 | 0.806013 | -2.055522 |
| H | 0.452604 | 0.907222 | -1.067227 |
| C | -1.437636 | 3.948062 | 0.371037 |
| C | 5.019228 | -0.886516 | -0.457624 |
| C | 4.419364 | -0.014629 | -1.376647 |
| O | 3.824872 | 1.076603 | -1.051106 |
| Si | 3.862098 | 2.696181 | -0.423006 |
| C | 2.953734 | 3.665728 | -1.723595 |
| C | 5.663003 | 3.187293 | -0.321544 |
| C | 3.016617 | 2.670617 | 1.230654 |
| O | 4.298689 | -0.410758 | -2.623500 |
| C | 3.569339 | 0.365217 | -3.570746 |
| H | 3.463861 | 3.592561 | -2.700326 |
| H | 2.916522 | 4.730619 | -1.434063 |
| H | 1.922183 | 3.289369 | -1.837886 |
| H | 6.179760 | 3.044855 | -1.287230 |
| H | 6.207414 | 2.621515 | 0.452928 |
| H | 5.728098 | 4.260244 | -0.062770 |
| H | 1.960531 | 2.360576 | 1.127212 |
| H | 3.054936 | 3.675179 | 1.688583 |
| H | 3.512392 | 1.978197 | 1.932836 |
| H | 4.257746 | 1.076733 | -4.056989 |
| H | 2.739340 | 0.901020 | -3.090082 |
| H | 3.180572 | -0.350344 | -4.307645 |
| C | -1.602776 | -3.499257 | 0.509795 |
| C | -0.420694 | -3.302149 | 1.237945 |
| C | 0.699971 | -4.078456 | 0.972646 |
| C | 0.628988 | -5.053856 | -0.016853 |
| C | -0.540106 | -5.300064 | -0.727904 |
| C | -1.652928 | -4.510764 | -0.459743 |
| H | -0.374604 | -2.521927 | 2.004411 |
| H | 1.624930 | -3.928260 | 1.529262 |
| N | 1.836123 | -5.808448 | -0.359317 |
| H | -0.559501 | -6.075628 | -1.494683 |
| H | -2.570901 | -4.658786 | -1.034742 |
| C | -0.751678 | 4.649020 | -0.633629 |
| C | 0.374137 | 5.407365 | -0.344762 |
| C | 0.833753 | 5.442913 | 0.966435 |
| C | 0.163914 | 4.783846 | 1.994006 |
| C | -0.972405 | 4.043793 | 1.692820 |
| H | -1.082982 | 4.567016 | -1.671510 |
| H | 0.909849 | 5.944604 | -1.126960 |
| N | 2.086036 | 6.145949 | 1.260608 |
| H | 0.546110 | 4.843420 | 3.013640 |
| H | -1.493945 | 3.516261 | 2.491487 |
| O | 2.911365 | -5.316154 | -0.061898 |
| O | 1.705854 | -6.863588 | -0.936496 |
| O | 2.711880 | 6.604880 | 0.324665 |
| O | 2.444104 | 6.208075 | 2.417355 |
| C | -5.163699 | -2.396495 | 1.289897 |
| C | -5.094372 | -1.000270 | 1.019366 |
| C | -6.383545 | -2.957650 | 1.757514 |
| C | -7.485885 | -2.167568 | 1.972496 |
| H | -6.424484 | -4.033361 | 1.954388 |
| H | -8.417444 | -2.608198 | 2.338413 |
| C | -6.247886 | -0.206327 | 1.270045 |
| H | -6.199152 | 0.871641 | 1.100538 |
| C | -7.409798 | -0.774088 | 1.734992 |
| H | -8.281288 | -0.142683 | 1.929712 |
| C | -4.616135 | 1.395203 | -1.060380 |
| C | -4.502003 | 2.740019 | -1.514245 |
| C | -5.548682 | 0.546214 | -1.721410 |
| C | -6.355720 | 1.024607 | -2.725643 |
| H | -5.616931 | -0.503349 | -1.431968 |
| H | -7.061183 | 0.349702 | -3.218524 |
| C | -5.363340 | 3.212797 | -2.542850 |
| C | -6.278475 | 2.377945 | -3.133314 |
| H | -5.271526 | 4.254455 | -2.865670 |
| H | -6.933328 | 2.747876 | -3.927101 |
| C | 5.775416 | -2.076016 | -1.001936 |
| H | 6.805515 | -1.795270 | -1.292866 |
| H | 5.861143 | -2.855884 | -0.225894 |
| H | 5.284929 | -2.516854 | -1.883035 |
| C | 5.598107 | -0.284832 | 0.801238 |
| H | 6.563991 | 0.210462 | 0.584721 |
| H | 4.928305 | 0.447595 | 1.274469 |
| H | 5.793070 | -1.070470 | 1.548142 |
| Charge: | 0 |
| Multiplicity: | 1 |