| Title: | Mannich_S_initial_TS76_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489957 |
| 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_S_initial_TS76_1 | |||
| C | 0.933488 | -3.587029 | -1.280642 |
| H | 1.315649 | -5.514688 | -2.120395 |
| C | 1.754712 | -4.609973 | -1.688712 |
| C | 2.893625 | -2.329744 | -0.481180 |
| C | 1.536989 | -2.429893 | -0.707387 |
| C | 3.137538 | 0.122750 | -0.076762 |
| C | 3.410119 | -1.179238 | 0.312239 |
| C | 4.543207 | 1.011163 | 1.665652 |
| C | 3.752534 | 1.243727 | 0.563157 |
| H | 5.018510 | 1.856551 | 2.172462 |
| O | 2.331939 | 0.361396 | -1.147486 |
| O | 0.731409 | -1.410834 | -0.298283 |
| P | 0.721465 | 0.003075 | -1.163352 |
| O | -0.044315 | 0.931975 | -0.221380 |
| O | 0.287912 | -0.168817 | -2.565509 |
| H | -1.854988 | 0.306016 | -0.246529 |
| H | -4.904878 | 2.823693 | -4.553635 |
| C | -4.486466 | 2.280950 | -3.701571 |
| C | -3.393850 | 0.912347 | -1.515161 |
| C | -3.306301 | 2.722161 | -3.115978 |
| C | -5.118342 | 1.136470 | -3.213560 |
| C | -4.561812 | 0.454086 | -2.137563 |
| C | -2.737745 | 2.055343 | -2.022829 |
| H | -2.780988 | 3.604557 | -3.489875 |
| H | -6.032274 | 0.759993 | -3.679538 |
| H | -5.036850 | -0.462922 | -1.778717 |
| N | -2.869091 | 0.229454 | -0.389814 |
| C | -3.609716 | -0.356172 | 0.569394 |
| H | -4.663487 | -0.481749 | 0.309903 |
| C | -3.047777 | -1.455430 | 1.381877 |
| C | -2.069938 | -3.590598 | 2.909158 |
| C | -3.924076 | -2.413599 | 1.911713 |
| C | -1.674270 | -1.588313 | 1.615316 |
| C | -1.190032 | -2.650862 | 2.372446 |
| C | -3.439955 | -3.473524 | 2.671808 |
| H | -4.995888 | -2.342813 | 1.705620 |
| H | -0.958875 | -0.883178 | 1.190538 |
| H | -0.111897 | -2.745270 | 2.529060 |
| H | -4.136100 | -4.218894 | 3.065348 |
| H | -1.686063 | -4.426321 | 3.501329 |
| O | -1.639396 | 2.599433 | -1.478778 |
| H | -1.051600 | 1.963482 | -0.983974 |
| C | 3.639379 | 2.623340 | 0.016904 |
| C | -4.240890 | 1.067826 | 2.047202 |
| C | -2.952491 | 1.605292 | 2.144952 |
| O | -2.494805 | 2.473384 | 1.298947 |
| Si | -2.481369 | 4.216461 | 1.253089 |
| C | -0.749559 | 4.679624 | 0.770839 |
| C | -2.924893 | 4.707902 | 3.008308 |
| C | -3.756920 | 4.830623 | 0.042431 |
| O | -2.110766 | 1.099677 | 3.018283 |
| C | -0.723672 | 1.439321 | 2.946999 |
| H | 0.006059 | 4.215897 | 1.427007 |
| H | -0.608679 | 5.774910 | 0.801184 |
| H | -0.577303 | 4.333308 | -0.260763 |
| H | -2.199795 | 4.322035 | 3.746513 |
| H | -3.927617 | 4.336301 | 3.287247 |
| H | -2.941644 | 5.808750 | 3.103180 |
| H | -3.665942 | 4.320967 | -0.931104 |
| H | -4.786828 | 4.699361 | 0.413488 |
| H | -3.594049 | 5.911172 | -0.126818 |
| H | -0.567958 | 2.465979 | 3.318159 |
| H | -0.345648 | 1.339678 | 1.915911 |
| H | -0.219903 | 0.727133 | 3.613498 |
| C | -0.549859 | -3.694681 | -1.307361 |
| C | -1.340472 | -2.760954 | -1.992479 |
| C | -2.724100 | -2.793548 | -1.874569 |
| C | -3.309130 | -3.775218 | -1.080008 |
| C | -2.554768 | -4.757970 | -0.448172 |
| C | -1.171200 | -4.708549 | -0.566421 |
| H | -0.866772 | -1.969880 | -2.581038 |
| H | -3.340971 | -2.046375 | -2.375665 |
| N | -4.750308 | -3.732032 | -0.827370 |
| H | -3.049872 | -5.513671 | 0.161838 |
| H | -0.557493 | -5.437539 | -0.030275 |
| C | 2.408454 | 3.209040 | -0.313530 |
| C | 2.354645 | 4.512606 | -0.794592 |
| C | 3.534744 | 5.232275 | -0.942327 |
| C | 4.772021 | 4.680327 | -0.631406 |
| C | 4.813294 | 3.375027 | -0.155158 |
| H | 1.481825 | 2.643668 | -0.190036 |
| H | 1.406901 | 4.983139 | -1.054608 |
| N | 3.470888 | 6.617145 | -1.436428 |
| H | 5.679384 | 5.268936 | -0.771423 |
| H | 5.781023 | 2.919642 | 0.071251 |
| O | -5.264047 | -4.682425 | -0.280965 |
| O | -5.353036 | -2.722280 | -1.144910 |
| O | 4.518446 | 7.205900 | -1.593472 |
| O | 2.374298 | 7.087604 | -1.650349 |
| C | 3.169201 | -4.508095 | -1.598046 |
| C | 3.753613 | -3.355774 | -0.996659 |
| C | 4.013407 | -5.536075 | -2.099760 |
| C | 5.380259 | -5.423752 | -2.028730 |
| H | 3.552109 | -6.417935 | -2.554796 |
| H | 6.019991 | -6.218097 | -2.423126 |
| C | 5.172056 | -3.261648 | -0.954291 |
| C | 5.962545 | -4.267303 | -1.457261 |
| H | 5.634530 | -2.369246 | -0.527016 |
| H | 7.051236 | -4.169537 | -1.422320 |
| C | 4.163010 | -1.403298 | 1.514641 |
| C | 4.735158 | -0.290488 | 2.192636 |
| C | 4.331305 | -2.695526 | 2.088407 |
| C | 5.049595 | -2.868206 | 3.247539 |
| H | 3.872829 | -3.559975 | 1.604555 |
| H | 5.159375 | -3.870585 | 3.671067 |
| C | 5.483580 | -0.500605 | 3.383374 |
| C | 5.643945 | -1.762046 | 3.900823 |
| H | 5.924974 | 0.366131 | 3.885052 |
| H | 6.218720 | -1.914088 | 4.818601 |
| C | -4.781504 | 0.301261 | 3.229250 |
| H | -5.602176 | -0.365723 | 2.916615 |
| H | -4.010680 | -0.305430 | 3.725130 |
| H | -5.201013 | 1.003824 | 3.974677 |
| C | -5.267147 | 1.842505 | 1.250519 |
| H | -5.669097 | 2.692201 | 1.835616 |
| H | -4.859991 | 2.233611 | 0.306185 |
| H | -6.123837 | 1.193049 | 1.000974 |
| Charge: | 0 |
| Multiplicity: | 1 |