| Title: | Mannich_R_second_TS27 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490459 |
| 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_TS27 | |||
| C | 3.583400 | -0.658427 | -0.164495 |
| H | 5.000779 | -0.550416 | 1.430295 |
| C | 4.120237 | -1.066018 | 1.034785 |
| C | 1.900176 | -2.446150 | -0.004117 |
| C | 2.420908 | -1.335382 | -0.644457 |
| C | -0.423368 | -2.497195 | -0.849805 |
| C | 0.743947 | -3.183387 | -0.586204 |
| C | -1.637821 | -4.517602 | -1.302997 |
| C | -1.645581 | -3.150523 | -1.170279 |
| H | -2.568196 | -5.044021 | -1.537250 |
| O | -0.452465 | -1.148752 | -0.706090 |
| O | 1.830945 | -0.882737 | -1.790996 |
| P | 0.376407 | -0.112412 | -1.701946 |
| O | -0.206542 | 0.005137 | -3.053184 |
| O | 0.489471 | 1.090035 | -0.761589 |
| H | -1.121193 | 0.912213 | 0.194788 |
| H | -0.726254 | -2.653010 | 4.787414 |
| C | -0.963229 | -1.944574 | 3.988923 |
| C | -1.537721 | -0.122464 | 1.945870 |
| C | 0.067549 | -1.276860 | 3.337365 |
| C | -2.287803 | -1.727255 | 3.606956 |
| C | -2.563566 | -0.828910 | 2.580996 |
| C | -0.195121 | -0.370349 | 2.304713 |
| H | 1.113276 | -1.448004 | 3.605714 |
| H | -3.104616 | -2.266907 | 4.092995 |
| H | -3.594906 | -0.679832 | 2.249253 |
| N | -1.828746 | 0.814108 | 0.930492 |
| C | -2.866728 | 1.662914 | 0.912732 |
| H | -3.641300 | 1.453560 | 1.655621 |
| C | -3.368367 | 2.180858 | -0.378097 |
| C | -4.427454 | 3.102875 | -2.802486 |
| C | -4.728405 | 2.504180 | -0.485102 |
| C | -2.547082 | 2.312159 | -1.505608 |
| C | -3.075744 | 2.771075 | -2.708466 |
| C | -5.255703 | 2.963522 | -1.688499 |
| H | -5.391325 | 2.365265 | 0.373563 |
| H | -1.490651 | 2.037600 | -1.473117 |
| H | -2.422553 | 2.843493 | -3.582007 |
| H | -6.323443 | 3.182449 | -1.763731 |
| H | -4.844150 | 3.449654 | -3.752063 |
| O | 0.856311 | 0.258521 | 1.756056 |
| H | 0.699432 | 0.622071 | 0.844036 |
| C | -2.894684 | -2.348164 | -1.268385 |
| C | -2.419057 | 3.434628 | 2.043948 |
| C | -1.190618 | 3.612965 | 1.398452 |
| O | -0.129325 | 2.948902 | 1.736631 |
| Si | 1.247891 | 3.267886 | 2.755893 |
| C | 2.757213 | 2.819600 | 1.765716 |
| C | 1.086225 | 2.306821 | 4.344125 |
| C | 1.128763 | 5.109840 | 3.096550 |
| O | -1.138232 | 4.350884 | 0.312236 |
| C | 0.024676 | 4.320839 | -0.517030 |
| H | 3.669152 | 3.097902 | 2.324871 |
| H | 2.783562 | 3.344923 | 0.796536 |
| H | 2.787612 | 1.734289 | 1.573120 |
| H | 2.012583 | 2.436722 | 4.933929 |
| H | 0.954819 | 1.229949 | 4.152611 |
| H | 0.243699 | 2.662675 | 4.960430 |
| H | 1.951697 | 5.427148 | 3.762406 |
| H | 0.178998 | 5.360852 | 3.602917 |
| H | 1.195426 | 5.716683 | 2.176583 |
| H | 0.362662 | 3.284471 | -0.679638 |
| H | 0.826696 | 4.925122 | -0.061427 |
| H | -0.285859 | 4.779438 | -1.464948 |
| C | 4.258657 | 0.420300 | -0.937679 |
| C | 5.639496 | 0.321532 | -1.168816 |
| C | 6.332193 | 1.324512 | -1.838708 |
| C | 5.626513 | 2.437285 | -2.281702 |
| C | 4.256189 | 2.562720 | -2.077508 |
| C | 3.576730 | 1.552453 | -1.407216 |
| H | 6.178949 | -0.566718 | -0.829205 |
| H | 7.404166 | 1.252990 | -2.025945 |
| N | 6.348735 | 3.512026 | -2.981735 |
| H | 3.737370 | 3.449942 | -2.442417 |
| H | 2.504834 | 1.652466 | -1.226188 |
| C | -3.050924 | -1.364438 | -2.255366 |
| C | -4.230673 | -0.633043 | -2.337354 |
| C | -5.228828 | -0.860460 | -1.395809 |
| C | -5.090516 | -1.806435 | -0.385682 |
| C | -3.922944 | -2.561647 | -0.340473 |
| H | -2.234540 | -1.153194 | -2.952071 |
| H | -4.372378 | 0.127487 | -3.106606 |
| N | -6.460915 | -0.069215 | -1.458142 |
| H | -5.890642 | -1.944777 | 0.343183 |
| H | -3.791566 | -3.313449 | 0.442434 |
| O | 7.537303 | 3.363248 | -3.165177 |
| O | 5.711524 | 4.483473 | -3.327678 |
| O | -6.771185 | 0.409861 | -2.526531 |
| O | -7.092343 | 0.067615 | -0.429165 |
| C | 3.543896 | -2.110472 | 1.799941 |
| C | 2.429393 | -2.822694 | 1.276382 |
| C | 4.054274 | -2.448308 | 3.083212 |
| C | 3.479858 | -3.448146 | 3.829421 |
| H | 4.913985 | -1.891569 | 3.468760 |
| H | 3.878623 | -3.699594 | 4.816193 |
| C | 1.847849 | -3.842240 | 2.081379 |
| H | 0.964655 | -4.371553 | 1.721548 |
| C | 2.360264 | -4.147451 | 3.319404 |
| H | 1.888682 | -4.929556 | 3.921126 |
| C | 0.773667 | -4.596343 | -0.828081 |
| C | -0.434967 | -5.264739 | -1.179838 |
| C | 1.969864 | -5.361132 | -0.745114 |
| C | 1.960235 | -6.715950 | -0.975821 |
| H | 2.908398 | -4.855945 | -0.505863 |
| H | 2.893538 | -7.282847 | -0.915473 |
| C | -0.414490 | -6.668798 | -1.402155 |
| C | 0.754333 | -7.382570 | -1.299575 |
| H | -1.349866 | -7.171392 | -1.666863 |
| H | 0.758919 | -8.461418 | -1.478153 |
| C | -3.525125 | 4.421542 | 1.762899 |
| H | -3.412241 | 5.315243 | 2.405904 |
| H | -3.534989 | 4.751852 | 0.714466 |
| H | -4.508104 | 3.977572 | 1.995678 |
| C | -2.393425 | 2.858822 | 3.442571 |
| H | -3.395267 | 2.490232 | 3.723470 |
| H | -1.688397 | 2.019337 | 3.538915 |
| H | -2.116708 | 3.631006 | 4.186255 |
| Charge: | 0 |
| Multiplicity: | 1 |