| Title: | Mannich_S_initial_TS233_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490027 |
| 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_TS233_0 | |||
| C | -3.192466 | 2.936104 | -0.012868 |
| H | -4.188334 | 4.779607 | -0.447295 |
| C | -4.302069 | 3.706605 | -0.264026 |
| C | -4.634374 | 0.945913 | 0.247088 |
| C | -3.389414 | 1.547513 | 0.243387 |
| C | -3.901551 | -1.403105 | -0.114233 |
| C | -4.710264 | -0.509061 | 0.572224 |
| C | -4.709112 | -3.267419 | 1.177597 |
| C | -3.845012 | -2.793305 | 0.217177 |
| H | -4.715849 | -4.333871 | 1.423092 |
| O | -3.132146 | -0.973961 | -1.144031 |
| O | -2.283652 | 0.772942 | 0.417882 |
| P | -1.796514 | -0.011581 | -0.964959 |
| O | -0.603791 | -0.833878 | -0.535143 |
| O | -1.751108 | 0.902705 | -2.131612 |
| H | 3.320999 | 0.899620 | 0.912212 |
| H | 1.215174 | 2.874409 | -3.961061 |
| C | 1.807151 | 2.581678 | -3.089516 |
| C | 3.281262 | 1.837085 | -0.870882 |
| C | 1.259829 | 1.676734 | -2.182770 |
| C | 3.071533 | 3.137472 | -2.884743 |
| C | 3.808316 | 2.766674 | -1.764277 |
| C | 1.992788 | 1.299684 | -1.053470 |
| H | 0.244041 | 1.296792 | -2.333332 |
| H | 3.474930 | 3.878003 | -3.579161 |
| H | 4.780493 | 3.227348 | -1.571693 |
| N | 3.953853 | 1.388417 | 0.282172 |
| C | 5.269996 | 1.291519 | 0.476342 |
| H | 5.886020 | 1.884483 | -0.204371 |
| C | 5.789777 | 1.154568 | 1.854777 |
| C | 6.843245 | 0.913170 | 4.445415 |
| C | 7.105190 | 1.547732 | 2.130888 |
| C | 5.001910 | 0.658403 | 2.902644 |
| C | 5.525195 | 0.534939 | 4.185905 |
| C | 7.629814 | 1.426755 | 3.415375 |
| H | 7.723358 | 1.963422 | 1.330771 |
| H | 3.960785 | 0.368159 | 2.732717 |
| H | 4.895197 | 0.149198 | 4.992142 |
| H | 8.657275 | 1.743336 | 3.613560 |
| H | 7.252184 | 0.820204 | 5.455228 |
| O | 1.573354 | 0.458352 | -0.096910 |
| H | 0.683714 | 0.002390 | -0.284997 |
| C | -2.773721 | -3.653452 | -0.350781 |
| C | 6.048141 | -0.458510 | -0.572233 |
| C | 5.235640 | -1.315404 | 0.175646 |
| O | 3.965568 | -1.429724 | -0.027782 |
| Si | 2.878563 | -2.596991 | -0.788053 |
| C | 1.644715 | -3.024013 | 0.546501 |
| C | 4.028347 | -4.005785 | -1.244438 |
| C | 2.094679 | -1.879751 | -2.313708 |
| O | 5.759551 | -1.899408 | 1.242094 |
| C | 4.938085 | -2.615522 | 2.149491 |
| H | 1.925533 | -2.570362 | 1.512114 |
| H | 1.582614 | -4.116807 | 0.687571 |
| H | 0.646850 | -2.630544 | 0.279330 |
| H | 4.557660 | -4.441998 | -0.379637 |
| H | 4.783087 | -3.673447 | -1.980510 |
| H | 3.440620 | -4.815549 | -1.714603 |
| H | 1.812692 | -2.729379 | -2.963662 |
| H | 1.172855 | -1.332036 | -2.058890 |
| H | 2.762553 | -1.218453 | -2.889993 |
| H | 4.616115 | -3.573843 | 1.710976 |
| H | 4.053494 | -2.029310 | 2.437471 |
| H | 5.565428 | -2.803032 | 3.030880 |
| C | -1.813547 | 3.491952 | -0.049277 |
| C | -1.410873 | 4.308899 | -1.114747 |
| C | -0.123524 | 4.832426 | -1.171295 |
| C | 0.771732 | 4.519172 | -0.154512 |
| C | 0.408701 | 3.702820 | 0.911937 |
| C | -0.883688 | 3.197423 | 0.960648 |
| H | -2.109330 | 4.507074 | -1.931380 |
| H | 0.201715 | 5.458323 | -2.002582 |
| N | 2.137413 | 5.054201 | -0.209890 |
| H | 1.139410 | 3.469868 | 1.686705 |
| H | -1.173998 | 2.552768 | 1.791422 |
| C | -2.073174 | -4.509446 | 0.515393 |
| C | -0.963056 | -5.221691 | 0.084743 |
| C | -0.535617 | -5.056350 | -1.228805 |
| C | -1.240401 | -4.266673 | -2.132670 |
| C | -2.366188 | -3.582616 | -1.693131 |
| H | -2.366401 | -4.571122 | 1.566219 |
| H | -0.395815 | -5.856129 | 0.766215 |
| N | 0.733759 | -5.658017 | -1.638165 |
| H | -0.890542 | -4.171551 | -3.161057 |
| H | -2.908762 | -2.947710 | -2.392290 |
| O | 2.921722 | 4.695040 | 0.645577 |
| O | 2.407743 | 5.827600 | -1.102948 |
| O | 1.155586 | -5.399263 | -2.748693 |
| O | 1.322596 | -6.352047 | -0.833691 |
| C | -5.603581 | 3.139039 | -0.323035 |
| C | -5.777721 | 1.742553 | -0.093829 |
| C | -6.734590 | 3.938658 | -0.644481 |
| C | -7.983196 | 3.380489 | -0.768778 |
| H | -6.588488 | 5.011314 | -0.805332 |
| H | -8.844116 | 4.005087 | -1.023073 |
| C | -7.078658 | 1.191228 | -0.259003 |
| C | -8.150473 | 1.987194 | -0.586243 |
| H | -7.220867 | 0.115937 | -0.132350 |
| H | -9.139728 | 1.538245 | -0.713053 |
| C | -5.527716 | -1.001474 | 1.644670 |
| C | -5.567419 | -2.402813 | 1.901931 |
| C | -6.288571 | -0.147439 | 2.493032 |
| C | -7.084753 | -0.660267 | 3.488891 |
| H | -6.231781 | 0.933280 | 2.353332 |
| H | -7.657057 | 0.019563 | 4.126512 |
| C | -6.414511 | -2.906064 | 2.928077 |
| C | -7.165706 | -2.057411 | 3.702140 |
| H | -6.444595 | -3.986736 | 3.098992 |
| H | -7.810305 | -2.453493 | 4.491771 |
| C | 7.536417 | -0.484289 | -0.330622 |
| H | 7.995474 | 0.463940 | -0.663181 |
| H | 7.788689 | -0.646599 | 0.727223 |
| H | 8.008220 | -1.292949 | -0.920423 |
| C | 5.631664 | -0.150094 | -1.992113 |
| H | 5.990559 | -0.944454 | -2.674683 |
| H | 4.542493 | -0.064326 | -2.105772 |
| H | 6.079073 | 0.797475 | -2.337381 |
| Charge: | 0 |
| Multiplicity: | 1 |