| Title: | Mannich_R_initial_TS177_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490329 |
| 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_R_initial_TS177_2 | |||
| C | -2.844674 | -2.249213 | 1.171265 |
| H | -4.367045 | -3.662349 | 1.676630 |
| C | -4.132547 | -2.611672 | 1.480072 |
| C | -3.557233 | 0.085829 | 0.873984 |
| C | -2.568084 | -0.879929 | 0.903663 |
| C | -2.157749 | 2.138113 | 0.879420 |
| C | -3.226010 | 1.439737 | 0.349501 |
| C | -2.456614 | 3.954114 | -0.660328 |
| C | -1.724467 | 3.395771 | 0.361615 |
| H | -2.168462 | 4.929349 | -1.063540 |
| O | -1.448531 | 1.577016 | 1.905012 |
| O | -1.287929 | -0.558318 | 0.584818 |
| P | -0.339094 | 0.418942 | 1.537142 |
| O | 0.630256 | 0.955566 | 0.486381 |
| O | 0.132614 | -0.228407 | 2.778375 |
| H | 0.822271 | -0.441960 | -0.632896 |
| H | -3.333245 | -0.669496 | -4.705961 |
| C | -2.473704 | -0.766158 | -4.036970 |
| C | -0.279651 | -0.984690 | -2.312977 |
| C | -2.009052 | 0.349741 | -3.351435 |
| C | -1.859782 | -2.005650 | -3.850095 |
| C | -0.778951 | -2.107903 | -2.980615 |
| C | -0.916540 | 0.265655 | -2.480696 |
| H | -2.488102 | 1.326066 | -3.462785 |
| H | -2.231717 | -2.896380 | -4.362887 |
| H | -0.325789 | -3.085647 | -2.796164 |
| N | 0.816667 | -1.100725 | -1.425064 |
| C | 1.821136 | -1.968686 | -1.518694 |
| H | 1.743575 | -2.690086 | -2.334871 |
| C | 2.556565 | -2.429750 | -0.331078 |
| C | 3.926555 | -3.439014 | 1.895067 |
| C | 3.194952 | -3.678442 | -0.390496 |
| C | 2.602263 | -1.698128 | 0.862977 |
| C | 3.277849 | -2.206576 | 1.968786 |
| C | 3.882458 | -4.176927 | 0.711108 |
| H | 3.130169 | -4.280750 | -1.300876 |
| H | 2.102837 | -0.732308 | 0.952926 |
| H | 3.273026 | -1.636730 | 2.901781 |
| H | 4.353674 | -5.161116 | 0.656449 |
| H | 4.447356 | -3.840595 | 2.768671 |
| O | -0.520433 | 1.399230 | -1.880999 |
| H | -0.078381 | 1.262894 | -1.003271 |
| C | -0.427965 | 3.985762 | 0.783627 |
| C | 3.511103 | -1.058194 | -2.741654 |
| C | 3.385399 | 0.139832 | -2.044599 |
| O | 4.004639 | 0.373331 | -0.934622 |
| Si | 4.896740 | 1.173714 | 0.302774 |
| C | 3.733896 | 1.593821 | 1.698809 |
| C | 5.665355 | 2.702144 | -0.453854 |
| C | 6.193257 | -0.080511 | 0.782852 |
| O | 2.492764 | 1.006947 | -2.476918 |
| C | 2.343953 | 2.271118 | -1.846826 |
| H | 4.172025 | 2.401646 | 2.314160 |
| H | 3.551282 | 0.730298 | 2.359404 |
| H | 2.746120 | 1.928302 | 1.337059 |
| H | 6.105269 | 2.492049 | -1.445002 |
| H | 6.478833 | 3.060700 | 0.203321 |
| H | 4.950640 | 3.536958 | -0.549693 |
| H | 5.719028 | -1.028534 | 1.092185 |
| H | 6.799392 | 0.291573 | 1.628760 |
| H | 6.876522 | -0.293264 | -0.058101 |
| H | 3.267422 | 2.862330 | -1.960425 |
| H | 2.075891 | 2.154148 | -0.787242 |
| H | 1.514395 | 2.755344 | -2.373757 |
| C | -1.747688 | -3.247968 | 1.050051 |
| C | -0.678678 | -3.256113 | 1.956479 |
| C | 0.322617 | -4.215063 | 1.852533 |
| C | 0.270380 | -5.129211 | 0.805548 |
| C | -0.756065 | -5.120661 | -0.133081 |
| C | -1.775307 | -4.184006 | 0.007893 |
| H | -0.617223 | -2.491246 | 2.735269 |
| H | 1.152338 | -4.246224 | 2.559678 |
| N | 1.336688 | -6.126480 | 0.677127 |
| H | -0.751759 | -5.844492 | -0.949507 |
| H | -2.597898 | -4.161675 | -0.711986 |
| C | 0.426220 | 4.492899 | -0.208384 |
| C | 1.706992 | 4.934032 | 0.096606 |
| C | 2.141864 | 4.853875 | 1.414748 |
| C | 1.307210 | 4.402344 | 2.432868 |
| C | 0.022248 | 3.980369 | 2.113847 |
| H | 0.098551 | 4.487193 | -1.250527 |
| H | 2.381507 | 5.305435 | -0.675973 |
| N | 3.528390 | 5.218759 | 1.727200 |
| H | 1.675674 | 4.366020 | 3.458552 |
| H | -0.626936 | 3.607570 | 2.906187 |
| O | 1.977125 | -6.399420 | 1.668747 |
| O | 1.522490 | -6.612397 | -0.420577 |
| O | 4.226041 | 5.617818 | 0.816398 |
| O | 3.905094 | 5.086869 | 2.871807 |
| C | -5.164733 | -1.641399 | 1.591483 |
| C | -4.877565 | -0.276458 | 1.299977 |
| C | -6.477993 | -2.006446 | 1.995699 |
| C | -7.464511 | -1.060190 | 2.126980 |
| H | -6.686634 | -3.058980 | 2.210726 |
| H | -8.469696 | -1.351786 | 2.443841 |
| C | -5.916671 | 0.681523 | 1.462212 |
| H | -5.702435 | 1.735651 | 1.271639 |
| C | -7.173975 | 0.300265 | 1.865235 |
| H | -7.955102 | 1.055320 | 1.991040 |
| C | -3.909524 | 1.981493 | -0.790196 |
| C | -3.541677 | 3.272484 | -1.263911 |
| C | -4.902186 | 1.260697 | -1.511383 |
| C | -5.520027 | 1.810395 | -2.608814 |
| H | -5.159912 | 0.247319 | -1.200794 |
| H | -6.272900 | 1.231561 | -3.151242 |
| C | -4.212258 | 3.824012 | -2.390558 |
| C | -5.184021 | 3.112817 | -3.049858 |
| H | -3.925007 | 4.822245 | -2.734959 |
| H | -5.687366 | 3.541749 | -3.920773 |
| C | 2.878955 | -1.161506 | -4.110044 |
| H | 3.508295 | -0.675460 | -4.880286 |
| H | 2.771655 | -2.220717 | -4.404017 |
| H | 1.884004 | -0.691244 | -4.145537 |
| C | 4.734545 | -1.900745 | -2.495296 |
| H | 5.571735 | -1.564365 | -3.138176 |
| H | 5.068312 | -1.858663 | -1.447638 |
| H | 4.543259 | -2.957383 | -2.748737 |
| Charge: | 0 |
| Multiplicity: | 1 |