| Title: | Mannich_S_second_TS34 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490152 |
| 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_second_TS34 | |||
| C | 2.601744 | -2.709001 | -1.117757 |
| H | 3.675464 | -4.293086 | -2.068532 |
| C | 3.735481 | -3.292946 | -1.628129 |
| C | 3.904429 | -0.716310 | -0.474980 |
| C | 2.703093 | -1.408949 | -0.534561 |
| C | 3.073160 | 1.590974 | -0.194253 |
| C | 3.971841 | 0.619129 | 0.190651 |
| C | 3.966666 | 3.227928 | 1.309876 |
| C | 3.040299 | 2.907069 | 0.351584 |
| H | 3.970831 | 4.229451 | 1.750695 |
| O | 2.098820 | 1.263844 | -1.095997 |
| O | 1.571998 | -0.907615 | 0.034585 |
| P | 0.814358 | 0.484242 | -0.438961 |
| O | 0.285495 | 1.119824 | 0.798308 |
| O | -0.114666 | 0.213453 | -1.606275 |
| H | -1.792837 | -0.161460 | -1.288099 |
| H | -5.233456 | 2.823768 | -5.013488 |
| C | -4.721674 | 2.189218 | -4.284672 |
| C | -3.417253 | 0.612091 | -2.378999 |
| C | -3.487358 | 2.580073 | -3.783593 |
| C | -5.294801 | 0.981548 | -3.876972 |
| C | -4.635837 | 0.202149 | -2.934879 |
| C | -2.800530 | 1.794158 | -2.847034 |
| H | -3.016308 | 3.518267 | -4.086742 |
| H | -6.246569 | 0.644854 | -4.295508 |
| H | -5.071410 | -0.750880 | -2.620977 |
| N | -2.829029 | -0.138193 | -1.324063 |
| C | -3.530552 | -0.667262 | -0.318412 |
| H | -4.597825 | -0.785792 | -0.515052 |
| C | -2.925544 | -1.721899 | 0.524501 |
| C | -1.792211 | -3.839348 | 1.962251 |
| C | -3.673882 | -2.874084 | 0.799761 |
| C | -1.614788 | -1.627991 | 1.007307 |
| C | -1.046668 | -2.689163 | 1.704401 |
| C | -3.113571 | -3.924909 | 1.523409 |
| H | -4.690519 | -2.975150 | 0.406848 |
| H | -1.042439 | -0.708572 | 0.874200 |
| H | -0.008626 | -2.609285 | 2.035855 |
| H | -3.697720 | -4.830031 | 1.707496 |
| H | -1.342545 | -4.676488 | 2.503299 |
| O | -1.624112 | 2.251953 | -2.404452 |
| H | -1.015945 | 1.535566 | -2.080561 |
| C | 1.915353 | 3.776929 | -0.090431 |
| C | -4.035970 | 1.061599 | 0.980925 |
| C | -3.824689 | 0.441545 | 2.218545 |
| O | -2.656989 | 0.536866 | 2.765956 |
| Si | -1.934614 | 0.083637 | 4.280474 |
| C | -0.108339 | 0.037893 | 3.906923 |
| C | -2.621164 | -1.552322 | 4.872710 |
| C | -2.405930 | 1.482032 | 5.433201 |
| O | -4.643064 | -0.319051 | 2.934371 |
| C | -5.945953 | -0.713158 | 2.562483 |
| H | 0.263543 | -0.998454 | 3.837999 |
| H | 0.466590 | 0.548410 | 4.700339 |
| H | 0.107695 | 0.535444 | 2.941383 |
| H | -1.991961 | -1.939217 | 5.695553 |
| H | -2.617770 | -2.300435 | 4.061823 |
| H | -3.653972 | -1.449613 | 5.244551 |
| H | -3.501873 | 1.551695 | 5.550267 |
| H | -1.967971 | 1.325384 | 6.435728 |
| H | -2.037362 | 2.449452 | 5.049166 |
| H | -6.264689 | -1.426752 | 3.334893 |
| H | -5.945010 | -1.222156 | 1.587013 |
| H | -6.636258 | 0.144484 | 2.547765 |
| C | 1.288433 | -3.408540 | -1.169785 |
| C | 0.200549 | -2.821158 | -1.830081 |
| C | -1.034654 | -3.455206 | -1.868550 |
| C | -1.173486 | -4.692460 | -1.249427 |
| C | -0.106321 | -5.317259 | -0.611799 |
| C | 1.123967 | -4.668209 | -0.577240 |
| H | 0.305904 | -1.838096 | -2.292220 |
| H | -1.891187 | -2.993504 | -2.361023 |
| N | -2.491763 | -5.337342 | -1.236043 |
| H | -0.254131 | -6.287409 | -0.136290 |
| H | 1.967418 | -5.135361 | -0.061117 |
| C | 0.894042 | 4.099289 | 0.809149 |
| C | -0.303325 | 4.644363 | 0.356090 |
| C | -0.459749 | 4.872172 | -1.005428 |
| C | 0.566664 | 4.637395 | -1.914600 |
| C | 1.753200 | 4.089501 | -1.447564 |
| H | 1.001519 | 3.830246 | 1.862166 |
| H | -1.132678 | 4.839325 | 1.036183 |
| N | -1.766777 | 5.309121 | -1.512847 |
| H | 0.403439 | 4.830786 | -2.974600 |
| H | 2.543138 | 3.834038 | -2.157814 |
| O | -2.609417 | -6.369688 | -0.609483 |
| O | -3.394704 | -4.793969 | -1.837010 |
| O | -1.848081 | 5.604641 | -2.685681 |
| O | -2.693080 | 5.345075 | -0.729948 |
| C | 4.974030 | -2.601458 | -1.662642 |
| C | 5.056360 | -1.288142 | -1.116658 |
| C | 6.119895 | -3.182699 | -2.271741 |
| C | 7.298337 | -2.485070 | -2.367219 |
| H | 6.040002 | -4.196162 | -2.676891 |
| H | 8.172464 | -2.938900 | -2.842306 |
| C | 6.283819 | -0.581467 | -1.261418 |
| C | 7.371739 | -1.163270 | -1.867020 |
| H | 6.356785 | 0.443927 | -0.894532 |
| H | 8.300620 | -0.595232 | -1.970086 |
| C | 4.894778 | 0.940007 | 1.244001 |
| C | 4.902809 | 2.263326 | 1.779048 |
| C | 5.775593 | -0.020534 | 1.813750 |
| C | 6.644512 | 0.322362 | 2.822401 |
| H | 5.752469 | -1.048427 | 1.446380 |
| H | 7.309130 | -0.436088 | 3.245731 |
| C | 5.823788 | 2.589772 | 2.811683 |
| C | 6.681575 | 1.645652 | 3.320932 |
| H | 5.828622 | 3.611414 | 3.203996 |
| H | 7.381903 | 1.909484 | 4.118344 |
| C | -5.410583 | 1.432627 | 0.446710 |
| H | -5.297123 | 1.820012 | -0.578166 |
| H | -6.133941 | 0.606443 | 0.389785 |
| H | -5.868227 | 2.242681 | 1.045434 |
| C | -2.955713 | 2.063809 | 0.619918 |
| H | -2.987767 | 2.922931 | 1.315758 |
| H | -1.935456 | 1.649954 | 0.666010 |
| H | -3.123641 | 2.471162 | -0.385769 |
| Charge: | 0 |
| Multiplicity: | 1 |