| Title: | Mannich_R_second_TS69 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490481 |
| 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_TS69 | |||
| C | 3.337996 | -2.914203 | 0.428183 |
| H | 4.018652 | -4.666681 | -0.591004 |
| C | 4.158322 | -3.591498 | -0.441512 |
| C | 4.462524 | -0.795898 | -0.144743 |
| C | 3.555226 | -1.516382 | 0.614959 |
| C | 3.239986 | 1.335044 | -0.222831 |
| C | 4.453230 | 0.694191 | -0.053183 |
| C | 4.214354 | 3.516952 | -0.013706 |
| C | 3.092312 | 2.751629 | -0.213886 |
| H | 4.135750 | 4.608566 | -0.009186 |
| O | 2.101542 | 0.590863 | -0.328157 |
| O | 2.796471 | -0.882154 | 1.550058 |
| P | 1.511362 | 0.063049 | 1.129836 |
| O | 1.379586 | 1.147190 | 2.129358 |
| O | 0.318987 | -0.795774 | 0.752928 |
| H | -1.071019 | 0.134653 | 0.154758 |
| H | -1.994302 | -1.119685 | -5.489290 |
| C | -1.972899 | -0.803478 | -4.442559 |
| C | -1.910395 | -0.023435 | -1.751440 |
| C | -1.282991 | -1.566084 | -3.505238 |
| C | -2.613543 | 0.370246 | -4.046210 |
| C | -2.567209 | 0.756744 | -2.710121 |
| C | -1.231408 | -1.195335 | -2.156489 |
| H | -0.761433 | -2.482661 | -3.792065 |
| H | -3.139108 | 0.993865 | -4.774037 |
| H | -3.035677 | 1.694221 | -2.396252 |
| N | -1.911850 | 0.371440 | -0.394961 |
| C | -2.980580 | 0.892939 | 0.242235 |
| H | -3.806618 | 1.163363 | -0.421200 |
| C | -2.781405 | 1.860324 | 1.344970 |
| C | -2.451869 | 3.783371 | 3.351678 |
| C | -3.755520 | 2.848053 | 1.548333 |
| C | -1.641614 | 1.846760 | 2.155170 |
| C | -1.479811 | 2.803420 | 3.153427 |
| C | -3.588806 | 3.807985 | 2.541396 |
| H | -4.635537 | 2.884704 | 0.899782 |
| H | -0.836045 | 1.124870 | 2.017646 |
| H | -0.566764 | 2.778739 | 3.753649 |
| H | -4.341924 | 4.589204 | 2.671458 |
| H | -2.318987 | 4.541918 | 4.128632 |
| O | -0.604373 | -2.028269 | -1.307749 |
| H | -0.184341 | -1.582648 | -0.511953 |
| C | 1.724427 | 3.313661 | -0.370127 |
| C | -3.927877 | -0.667797 | 1.311301 |
| C | -4.709793 | -0.994009 | 0.187011 |
| O | -5.791644 | -0.302528 | -0.045477 |
| Si | -6.923362 | -0.437226 | -1.366677 |
| C | -7.541997 | -2.199832 | -1.439127 |
| C | -6.071794 | 0.115281 | -2.929625 |
| C | -8.256842 | 0.750489 | -0.825713 |
| O | -4.439066 | -1.839634 | -0.780141 |
| C | -3.698327 | -3.059150 | -0.646026 |
| H | -7.864710 | -2.549245 | -0.442400 |
| H | -6.768708 | -2.889638 | -1.815752 |
| H | -8.414747 | -2.265367 | -2.114073 |
| H | -6.782559 | 0.097189 | -3.776197 |
| H | -5.217345 | -0.535464 | -3.179765 |
| H | -5.692942 | 1.147934 | -2.831797 |
| H | -9.066555 | 0.795581 | -1.575928 |
| H | -7.852299 | 1.770519 | -0.703875 |
| H | -8.701433 | 0.442058 | 0.136509 |
| H | -4.109550 | -3.725376 | -1.416976 |
| H | -3.849814 | -3.504496 | 0.346458 |
| H | -2.630586 | -2.884173 | -0.837238 |
| C | 2.116738 | -3.530998 | 1.010022 |
| C | 1.773097 | -3.407592 | 2.364915 |
| C | 0.529481 | -3.823754 | 2.820191 |
| C | -0.369461 | -4.375207 | 1.909355 |
| C | -0.039929 | -4.558979 | 0.572076 |
| C | 1.208175 | -4.137206 | 0.132505 |
| H | 2.471132 | -2.939910 | 3.060803 |
| H | 0.236656 | -3.701928 | 3.863463 |
| N | -1.720635 | -4.720335 | 2.358629 |
| H | -0.768039 | -4.984516 | -0.117805 |
| H | 1.449463 | -4.204533 | -0.930554 |
| C | 1.193650 | 4.186472 | 0.587488 |
| C | -0.116812 | 4.644785 | 0.487298 |
| C | -0.901212 | 4.197686 | -0.570562 |
| C | -0.400769 | 3.338636 | -1.544664 |
| C | 0.914624 | 2.910447 | -1.443239 |
| H | 1.801895 | 4.470183 | 1.449581 |
| H | -0.548522 | 5.307161 | 1.238423 |
| N | -2.299860 | 4.623258 | -0.652722 |
| H | -1.034988 | 3.009109 | -2.367706 |
| H | 1.312311 | 2.227136 | -2.196051 |
| O | -1.997156 | -4.543256 | 3.525134 |
| O | -2.503934 | -5.144914 | 1.529617 |
| O | -2.639831 | 5.590801 | -0.010508 |
| O | -3.050277 | 3.973552 | -1.359390 |
| C | 5.148899 | -2.918098 | -1.202408 |
| C | 5.265890 | -1.499801 | -1.104642 |
| C | 5.968652 | -3.628359 | -2.122341 |
| C | 6.845668 | -2.965770 | -2.944575 |
| H | 5.876036 | -4.717721 | -2.172258 |
| H | 7.468803 | -3.521447 | -3.650838 |
| C | 6.153576 | -0.841875 | -2.002799 |
| H | 6.219537 | 0.247190 | -1.988746 |
| C | 6.923079 | -1.553696 | -2.891780 |
| H | 7.596907 | -1.021676 | -3.569372 |
| C | 5.608950 | 1.497088 | 0.220977 |
| C | 5.483673 | 2.918319 | 0.217338 |
| C | 6.873186 | 0.931868 | 0.545152 |
| C | 7.960496 | 1.730666 | 0.807559 |
| H | 6.971630 | -0.154993 | 0.593201 |
| H | 8.921330 | 1.273017 | 1.059578 |
| C | 6.630753 | 3.716873 | 0.478493 |
| C | 7.844595 | 3.140419 | 0.762377 |
| H | 6.525411 | 4.806051 | 0.460985 |
| H | 8.717629 | 3.766271 | 0.967422 |
| C | -2.745816 | -1.496556 | 1.759026 |
| H | -2.107409 | -0.880036 | 2.413394 |
| H | -3.073251 | -2.363556 | 2.360529 |
| H | -2.101815 | -1.845323 | 0.942523 |
| C | -4.693811 | -0.048123 | 2.465311 |
| H | -3.996058 | 0.433615 | 3.167912 |
| H | -5.426190 | 0.702532 | 2.137565 |
| H | -5.233888 | -0.839269 | 3.018902 |
| Charge: | 0 |
| Multiplicity: | 1 |