| Title: | Mannich_S_initial_TS77_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489958 |
| 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_TS77_0 | |||
| C | 2.929522 | 2.866364 | 0.413239 |
| H | 4.059379 | 4.235462 | 1.604417 |
| C | 4.023796 | 3.237372 | 1.156990 |
| C | 3.949458 | 0.663544 | -0.000144 |
| C | 2.917324 | 1.567391 | -0.169047 |
| C | 2.696396 | -1.442509 | -0.288424 |
| C | 3.818695 | -0.695768 | -0.596804 |
| C | 3.462069 | -3.315921 | -1.579021 |
| C | 2.496286 | -2.769711 | -0.765941 |
| H | 3.345535 | -4.341275 | -1.943248 |
| O | 1.726889 | -0.892942 | 0.496348 |
| O | 1.813097 | 1.197797 | -0.886488 |
| P | 0.704009 | 0.228084 | -0.149134 |
| O | -0.184194 | -0.333762 | -1.201458 |
| O | 0.116463 | 0.933901 | 1.054516 |
| H | -1.446931 | 0.278844 | 1.536155 |
| H | -0.978638 | -3.966294 | 5.542320 |
| C | -1.248106 | -3.205986 | 4.804110 |
| C | -1.898126 | -1.253004 | 2.886285 |
| C | -0.330793 | -2.222712 | 4.457230 |
| C | -2.507631 | -3.214166 | 4.206318 |
| C | -2.814407 | -2.243543 | 3.260579 |
| C | -0.625149 | -1.224727 | 3.514443 |
| H | 0.657720 | -2.178078 | 4.921066 |
| H | -3.242989 | -3.983847 | 4.449238 |
| H | -3.794252 | -2.273779 | 2.786242 |
| N | -2.234677 | -0.264284 | 1.928097 |
| C | -3.470124 | 0.054463 | 1.519291 |
| H | -4.278173 | -0.315373 | 2.156166 |
| C | -3.703848 | 1.397216 | 0.941376 |
| C | -4.222341 | 3.956332 | -0.085314 |
| C | -4.884526 | 2.075108 | 1.276760 |
| C | -2.791764 | 2.007086 | 0.068669 |
| C | -3.061720 | 3.270694 | -0.447795 |
| C | -5.135500 | 3.352424 | 0.779665 |
| H | -5.606989 | 1.603049 | 1.949595 |
| H | -1.879840 | 1.488285 | -0.229279 |
| H | -2.356293 | 3.723670 | -1.147627 |
| H | -6.048232 | 3.879210 | 1.071626 |
| H | -4.404557 | 4.961297 | -0.476768 |
| O | 0.314420 | -0.294758 | 3.334257 |
| H | 0.256020 | 0.233532 | 2.493486 |
| C | 1.257996 | -3.511070 | -0.415720 |
| C | -4.134474 | -1.358110 | -0.031057 |
| C | -4.387077 | -0.440555 | -1.061353 |
| O | -3.504670 | -0.019733 | -1.899808 |
| Si | -2.680611 | -0.269260 | -3.411465 |
| C | -1.750318 | -1.880763 | -3.401909 |
| C | -1.629007 | 1.253782 | -3.581731 |
| C | -4.048533 | -0.324168 | -4.698800 |
| O | -5.582427 | 0.114509 | -1.100992 |
| C | -5.842287 | 1.210160 | -1.966220 |
| H | -0.979998 | -1.860378 | -2.613261 |
| H | -1.249976 | -2.003859 | -4.380917 |
| H | -2.418318 | -2.746474 | -3.252139 |
| H | -1.157318 | 1.286937 | -4.580402 |
| H | -0.833400 | 1.226341 | -2.818609 |
| H | -2.232933 | 2.169465 | -3.454521 |
| H | -3.621267 | -0.606402 | -5.678671 |
| H | -4.817183 | -1.077932 | -4.448804 |
| H | -4.544330 | 0.653908 | -4.824615 |
| H | -6.773806 | 1.661450 | -1.600197 |
| H | -5.982095 | 0.853943 | -2.999107 |
| H | -5.027446 | 1.948714 | -1.923279 |
| C | 1.756073 | 3.762854 | 0.253321 |
| C | 1.098343 | 4.255849 | 1.386740 |
| C | -0.014301 | 5.081322 | 1.264231 |
| C | -0.463462 | 5.407489 | -0.010071 |
| C | 0.172492 | 4.939679 | -1.157770 |
| C | 1.279980 | 4.113930 | -1.018231 |
| H | 1.442769 | 3.955339 | 2.379298 |
| H | -0.549245 | 5.452818 | 2.138714 |
| N | -1.672382 | 6.228492 | -0.150374 |
| H | -0.209043 | 5.218234 | -2.140803 |
| H | 1.782149 | 3.728726 | -1.908236 |
| C | 0.535375 | -4.167385 | -1.421369 |
| C | -0.643037 | -4.843729 | -1.129686 |
| C | -1.094687 | -4.858997 | 0.185008 |
| C | -0.392294 | -4.236210 | 1.212939 |
| C | 0.782509 | -3.562327 | 0.904627 |
| H | 0.881627 | -4.113332 | -2.456746 |
| H | -1.228390 | -5.331285 | -1.909676 |
| N | -2.389897 | -5.486060 | 0.479094 |
| H | -0.779722 | -4.256515 | 2.233711 |
| H | 1.326177 | -3.052208 | 1.701897 |
| O | -2.137369 | 6.359560 | -1.266499 |
| O | -2.151554 | 6.710319 | 0.851391 |
| O | -2.784203 | -5.461156 | 1.625950 |
| O | -3.004563 | -5.973133 | -0.447011 |
| C | 5.105733 | 2.346568 | 1.381489 |
| C | 5.063208 | 1.035133 | 0.824913 |
| C | 6.212932 | 2.729552 | 2.187468 |
| C | 7.226012 | 1.844331 | 2.460533 |
| H | 6.236295 | 3.743825 | 2.597582 |
| H | 8.070409 | 2.147424 | 3.085738 |
| C | 6.113768 | 0.132800 | 1.153383 |
| C | 7.164899 | 0.527302 | 1.945957 |
| H | 6.077016 | -0.891090 | 0.776929 |
| H | 7.957920 | -0.186208 | 2.186919 |
| C | 4.785415 | -1.246183 | -1.500500 |
| C | 4.608839 | -2.578707 | -1.974166 |
| C | 5.902621 | -0.504129 | -1.975825 |
| C | 6.810856 | -1.068102 | -2.839361 |
| H | 6.031870 | 0.530780 | -1.651959 |
| H | 7.659832 | -0.477087 | -3.194354 |
| C | 5.573459 | -3.139166 | -2.856308 |
| C | 6.654243 | -2.404982 | -3.278060 |
| H | 5.432504 | -4.167900 | -3.201959 |
| H | 7.387468 | -2.844464 | -3.960007 |
| C | -5.366241 | -1.984537 | 0.595221 |
| H | -6.042499 | -1.233629 | 1.038587 |
| H | -5.955145 | -2.543648 | -0.154941 |
| H | -5.081758 | -2.708934 | 1.374046 |
| C | -2.913611 | -2.226218 | -0.186863 |
| H | -3.069982 | -3.000326 | -0.961524 |
| H | -2.015496 | -1.644243 | -0.454357 |
| H | -2.704043 | -2.750941 | 0.754684 |
| Charge: | 0 |
| Multiplicity: | 1 |