| Title: | Mannich_S_initial_TS287_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490046 |
| 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_TS287_0 | |||
| C | -1.704974 | -3.528002 | 0.445581 |
| H | -2.062820 | -4.972691 | 1.982091 |
| C | -2.448310 | -4.096564 | 1.451453 |
| C | -3.466853 | -1.844542 | 0.082513 |
| C | -2.244529 | -2.399749 | -0.237932 |
| C | -3.117700 | 0.479576 | -0.712108 |
| C | -3.933451 | -0.638303 | -0.657254 |
| C | -4.845839 | 1.795422 | -1.752209 |
| C | -3.578365 | 1.728614 | -1.225864 |
| H | -5.218383 | 2.748402 | -2.140528 |
| O | -1.865541 | 0.440167 | -0.186674 |
| O | -1.493795 | -1.825932 | -1.222375 |
| P | -0.640092 | -0.470034 | -0.834403 |
| O | -0.105846 | 0.104998 | -2.094068 |
| O | 0.234901 | -0.757337 | 0.374701 |
| H | 1.203360 | 0.416508 | 1.270364 |
| H | -2.396848 | 4.461827 | 3.356664 |
| C | -1.584045 | 3.825711 | 2.994842 |
| C | 0.478190 | 2.183135 | 2.064839 |
| C | -1.753426 | 2.445491 | 2.955481 |
| C | -0.385599 | 4.395262 | 2.567480 |
| C | 0.633157 | 3.571422 | 2.096103 |
| C | -0.735327 | 1.600027 | 2.503796 |
| H | -2.680989 | 1.973627 | 3.288283 |
| H | -0.246424 | 5.479495 | 2.580023 |
| H | 1.564730 | 4.019765 | 1.748209 |
| N | 1.520716 | 1.309506 | 1.678776 |
| C | 2.833049 | 1.559576 | 1.713328 |
| H | 3.113151 | 2.483761 | 2.227184 |
| C | 3.768931 | 0.430765 | 1.906615 |
| C | 5.649964 | -1.619123 | 2.238674 |
| C | 5.005099 | 0.689635 | 2.513739 |
| C | 3.471314 | -0.874825 | 1.488987 |
| C | 4.415381 | -1.886228 | 1.645197 |
| C | 5.937764 | -0.330405 | 2.687190 |
| H | 5.237473 | 1.702920 | 2.854592 |
| H | 2.503913 | -1.108116 | 1.030430 |
| H | 4.200529 | -2.895796 | 1.287331 |
| H | 6.893351 | -0.115982 | 3.174353 |
| H | 6.381644 | -2.422937 | 2.358441 |
| O | -0.928118 | 0.274271 | 2.587636 |
| H | -0.542413 | -0.219662 | 1.822925 |
| C | -2.723481 | 2.938164 | -1.097441 |
| C | 3.383698 | 2.388974 | -0.230508 |
| C | 4.562673 | 1.661017 | -0.453334 |
| O | 4.625655 | 0.461416 | -0.909997 |
| Si | 4.423863 | -0.668536 | -2.217358 |
| C | 5.831761 | -1.859182 | -1.935122 |
| C | 4.609229 | 0.371888 | -3.759009 |
| C | 2.783004 | -1.526001 | -2.120824 |
| O | 5.703926 | 2.200207 | -0.064294 |
| C | 6.911417 | 1.475433 | -0.246359 |
| H | 6.817651 | -1.368255 | -2.009475 |
| H | 5.795890 | -2.680224 | -2.673193 |
| H | 5.749796 | -2.320998 | -0.935061 |
| H | 5.575931 | 0.905181 | -3.785399 |
| H | 3.796062 | 1.116220 | -3.825387 |
| H | 4.550298 | -0.264986 | -4.659944 |
| H | 2.824371 | -2.391266 | -2.808532 |
| H | 2.579248 | -1.919471 | -1.111031 |
| H | 1.923218 | -0.894904 | -2.407775 |
| H | 7.130182 | 1.358131 | -1.320937 |
| H | 6.853574 | 0.486366 | 0.233946 |
| H | 7.693957 | 2.083964 | 0.225924 |
| C | -0.338539 | -3.998318 | 0.109551 |
| C | 0.615245 | -4.142673 | 1.125441 |
| C | 1.929988 | -4.481984 | 0.828128 |
| C | 2.286561 | -4.665207 | -0.504811 |
| C | 1.349089 | -4.585432 | -1.531412 |
| C | 0.039550 | -4.251827 | -1.217498 |
| H | 0.333045 | -3.936305 | 2.160894 |
| H | 2.678724 | -4.577913 | 1.614734 |
| N | 3.695792 | -4.879454 | -0.848133 |
| H | 1.658732 | -4.755835 | -2.562713 |
| H | -0.695928 | -4.154770 | -2.017723 |
| C | -1.438295 | 2.987345 | -1.656426 |
| C | -0.630287 | 4.099047 | -1.455502 |
| C | -1.109659 | 5.154741 | -0.686991 |
| C | -2.394640 | 5.153392 | -0.157822 |
| C | -3.197944 | 4.039425 | -0.372394 |
| H | -1.051087 | 2.133347 | -2.219705 |
| H | 0.376033 | 4.147450 | -1.870985 |
| N | -0.211032 | 6.269133 | -0.370374 |
| H | -2.735130 | 5.997698 | 0.442084 |
| H | -4.196260 | 4.000720 | 0.071645 |
| O | 3.985561 | -4.978674 | -2.021588 |
| O | 4.503134 | -4.918139 | 0.060302 |
| O | -0.658637 | 7.195308 | 0.271350 |
| O | 0.940417 | 6.195440 | -0.752018 |
| C | -3.701285 | -3.556644 | 1.842905 |
| C | -4.207300 | -2.400075 | 1.180809 |
| C | -4.437386 | -4.127697 | 2.917108 |
| C | -5.612224 | -3.562015 | 3.346182 |
| H | -4.041180 | -5.022932 | 3.406154 |
| H | -6.167809 | -4.005792 | 4.176946 |
| C | -5.410581 | -1.820732 | 1.671955 |
| C | -6.092926 | -2.386356 | 2.722395 |
| H | -5.789910 | -0.906381 | 1.212755 |
| H | -7.013118 | -1.918560 | 3.083638 |
| C | -5.213169 | -0.589402 | -1.303655 |
| C | -5.673215 | 0.645530 | -1.844215 |
| C | -6.039638 | -1.738225 | -1.452159 |
| C | -7.262711 | -1.655404 | -2.073516 |
| H | -5.686942 | -2.700626 | -1.074965 |
| H | -7.876847 | -2.553840 | -2.182209 |
| C | -6.947869 | 0.702763 | -2.471464 |
| C | -7.730870 | -0.419881 | -2.581451 |
| H | -7.290674 | 1.660428 | -2.875229 |
| H | -8.707710 | -0.365857 | -3.070045 |
| C | 3.564660 | 3.878520 | -0.000258 |
| H | 2.591560 | 4.392863 | -0.000658 |
| H | 4.083687 | 4.104739 | 0.947581 |
| H | 4.164037 | 4.338425 | -0.806685 |
| C | 2.174092 | 1.957180 | -1.011979 |
| H | 1.255634 | 2.349295 | -0.548968 |
| H | 2.200025 | 2.331883 | -2.052664 |
| H | 2.059247 | 0.866715 | -1.053079 |
| Charge: | 0 |
| Multiplicity: | 1 |