| Title: | Mannich_S_initial_TS136_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489991 |
| 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_TS136_1 | |||
| C | -2.994805 | 2.746778 | -0.555031 |
| H | -3.747302 | 4.415348 | -1.659706 |
| C | -3.943509 | 3.400954 | -1.299252 |
| C | -4.457410 | 0.767553 | -0.387542 |
| C | -3.277077 | 1.431591 | -0.088281 |
| C | -3.655431 | -1.550705 | -0.153769 |
| C | -4.650317 | -0.628947 | 0.107329 |
| C | -4.794257 | -3.316683 | 1.003033 |
| C | -3.688914 | -2.901027 | 0.304164 |
| H | -4.853596 | -4.347086 | 1.366979 |
| O | -2.538528 | -1.140947 | -0.820231 |
| O | -2.326773 | 0.839883 | 0.685758 |
| P | -1.396770 | -0.396239 | 0.105107 |
| O | -0.956099 | -1.193814 | 1.276296 |
| O | -0.402528 | 0.141319 | -0.904868 |
| H | 1.186322 | 0.662671 | -0.392153 |
| H | 4.347126 | 0.262781 | -5.302476 |
| C | 3.895626 | 0.385646 | -4.313846 |
| C | 2.741742 | 0.664257 | -1.782410 |
| C | 2.863647 | -0.460983 | -3.918188 |
| C | 4.328862 | 1.403565 | -3.464176 |
| C | 3.744125 | 1.541537 | -2.208750 |
| C | 2.259379 | -0.330051 | -2.663160 |
| H | 2.492321 | -1.251284 | -4.575346 |
| H | 5.115121 | 2.095066 | -3.777863 |
| H | 4.051846 | 2.351305 | -1.540981 |
| N | 2.210566 | 0.776905 | -0.475592 |
| C | 2.964284 | 0.924681 | 0.626691 |
| H | 3.991535 | 1.250613 | 0.440072 |
| C | 2.355010 | 1.537224 | 1.831211 |
| C | 1.253769 | 2.834783 | 4.054805 |
| C | 3.111143 | 2.465862 | 2.556948 |
| C | 1.048140 | 1.250119 | 2.242462 |
| C | 0.503685 | 1.893200 | 3.349313 |
| C | 2.559453 | 3.120668 | 3.655679 |
| H | 4.128808 | 2.707268 | 2.236857 |
| H | 0.447090 | 0.492749 | 1.736769 |
| H | -0.519439 | 1.652011 | 3.649107 |
| H | 3.150987 | 3.865163 | 4.194487 |
| H | 0.820951 | 3.348338 | 4.918240 |
| O | 1.297050 | -1.206367 | -2.325529 |
| H | 0.580266 | -0.779873 | -1.769108 |
| C | -2.453476 | -3.709151 | 0.114368 |
| C | 3.465745 | -1.011236 | 1.379650 |
| C | 4.592016 | -1.102157 | 0.542750 |
| O | 5.681856 | -0.465350 | 0.883114 |
| Si | 7.242957 | -0.490489 | 0.109212 |
| C | 7.780574 | -2.272404 | -0.070401 |
| C | 8.284343 | 0.428310 | 1.356622 |
| C | 7.129181 | 0.414400 | -1.516208 |
| O | 4.694076 | -1.660897 | -0.642702 |
| C | 3.971901 | -2.814007 | -1.095548 |
| H | 7.662100 | -2.820816 | 0.880955 |
| H | 8.848740 | -2.317605 | -0.350549 |
| H | 7.203423 | -2.798906 | -0.848528 |
| H | 8.291501 | -0.090419 | 2.331089 |
| H | 7.899914 | 1.450773 | 1.517415 |
| H | 9.329092 | 0.511353 | 1.007087 |
| H | 6.427771 | -0.082017 | -2.207059 |
| H | 6.779025 | 1.451087 | -1.369615 |
| H | 8.123753 | 0.458433 | -1.996953 |
| H | 4.575760 | -3.217572 | -1.918914 |
| H | 2.979377 | -2.534401 | -1.472139 |
| H | 3.896497 | -3.562365 | -0.293587 |
| C | -1.648228 | 3.328238 | -0.273163 |
| C | -0.608557 | 3.110436 | -1.186453 |
| C | 0.675827 | 3.572775 | -0.925726 |
| C | 0.904536 | 4.274712 | 0.253195 |
| C | -0.112161 | 4.533290 | 1.167113 |
| C | -1.388028 | 4.045585 | 0.900299 |
| H | -0.801778 | 2.534168 | -2.092680 |
| H | 1.496374 | 3.385454 | -1.619964 |
| N | 2.263151 | 4.738850 | 0.550266 |
| H | 0.110156 | 5.086436 | 2.080096 |
| H | -2.192888 | 4.208645 | 1.621619 |
| C | -1.749946 | -4.164022 | 1.235782 |
| C | -0.461760 | -4.671090 | 1.110849 |
| C | 0.112442 | -4.726114 | -0.155179 |
| C | -0.587864 | -4.350931 | -1.299442 |
| C | -1.874122 | -3.850093 | -1.155353 |
| H | -2.181271 | -4.030059 | 2.230428 |
| H | 0.117388 | -4.968953 | 1.985235 |
| N | 1.517005 | -5.120121 | -0.287979 |
| H | -0.106106 | -4.407664 | -2.275647 |
| H | -2.412668 | -3.498754 | -2.037589 |
| O | 2.405396 | 5.555784 | 1.432335 |
| O | 3.177463 | 4.267855 | -0.099864 |
| O | 1.980126 | -5.216220 | -1.405817 |
| O | 2.158991 | -5.303046 | 0.729156 |
| C | -5.161914 | 2.764618 | -1.659609 |
| C | -5.409852 | 1.425154 | -1.237009 |
| C | -6.115587 | 3.427871 | -2.479662 |
| C | -7.256810 | 2.788146 | -2.895854 |
| H | -5.915278 | 4.459578 | -2.784872 |
| H | -7.981051 | 3.306984 | -3.530026 |
| C | -6.585950 | 0.780684 | -1.715575 |
| C | -7.483370 | 1.443185 | -2.518236 |
| H | -6.771035 | -0.260791 | -1.445707 |
| H | -8.377206 | 0.922961 | -2.874085 |
| C | -5.773586 | -1.054045 | 0.893287 |
| C | -5.854077 | -2.417859 | 1.307390 |
| C | -6.795495 | -0.161015 | 1.319820 |
| C | -7.859491 | -0.604807 | 2.068482 |
| H | -6.725237 | 0.895161 | 1.051997 |
| H | -8.630821 | 0.102624 | 2.385916 |
| C | -6.974662 | -2.848244 | 2.069548 |
| C | -7.961134 | -1.966811 | 2.438094 |
| H | -7.030641 | -3.899237 | 2.369583 |
| H | -8.815375 | -2.310116 | 3.028273 |
| C | 2.209331 | -1.804916 | 1.107556 |
| H | 1.844589 | -1.693831 | 0.076392 |
| H | 2.343459 | -2.880255 | 1.317914 |
| H | 1.391309 | -1.459747 | 1.757024 |
| C | 3.782670 | -0.805498 | 2.850479 |
| H | 4.147906 | -1.751358 | 3.293310 |
| H | 4.548228 | -0.032856 | 3.015018 |
| H | 2.873280 | -0.512139 | 3.396958 |
| Charge: | 0 |
| Multiplicity: | 1 |