| Title: | Mannich_R_initial_TS416_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490413 |
| 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_TS416_0 | |||
| C | 0.378893 | 3.155353 | -0.408943 |
| H | 0.003190 | 4.777766 | 0.938975 |
| C | 0.714098 | 4.012449 | 0.617816 |
| C | 2.619042 | 2.127954 | -0.222483 |
| C | 1.377314 | 2.221228 | -0.830868 |
| C | 3.151124 | -0.236502 | -0.706598 |
| C | 3.576210 | 1.078444 | -0.673392 |
| C | 5.350907 | -1.053581 | -1.236608 |
| C | 4.033997 | -1.323639 | -0.965266 |
| H | 6.047498 | -1.875792 | -1.425931 |
| O | 1.846143 | -0.533670 | -0.442931 |
| O | 1.104927 | 1.389608 | -1.874016 |
| P | 0.704681 | -0.191111 | -1.609955 |
| O | 0.898645 | -0.946269 | -2.862809 |
| O | -0.585531 | -0.248831 | -0.813055 |
| H | -1.727383 | 0.405831 | 0.295949 |
| H | -7.165471 | 0.887779 | -1.783109 |
| C | -6.232023 | 0.796253 | -1.222228 |
| C | -3.807735 | 0.595263 | 0.169366 |
| C | -5.150078 | 0.138483 | -1.788345 |
| C | -6.109604 | 1.374334 | 0.043214 |
| C | -4.900791 | 1.278479 | 0.717533 |
| C | -3.924063 | 0.019479 | -1.114395 |
| H | -5.213018 | -0.301275 | -2.786414 |
| H | -6.940990 | 1.927426 | 0.485706 |
| H | -4.792929 | 1.772623 | 1.686695 |
| N | -2.578430 | 0.525905 | 0.868468 |
| C | -2.441873 | 0.501607 | 2.194087 |
| H | -3.333017 | 0.766421 | 2.766788 |
| C | -1.157886 | 0.862781 | 2.824765 |
| C | 1.235975 | 1.589471 | 4.090125 |
| C | -1.177508 | 1.516454 | 4.065034 |
| C | 0.077051 | 0.582954 | 2.223675 |
| C | 1.262537 | 0.929884 | 2.861303 |
| C | 0.011759 | 1.888270 | 4.688319 |
| H | -2.134512 | 1.746328 | 4.543559 |
| H | 0.124522 | 0.093690 | 1.249822 |
| H | 2.214664 | 0.689839 | 2.383105 |
| H | -0.018840 | 2.411644 | 5.647892 |
| H | 2.172543 | 1.879630 | 4.574276 |
| O | -2.965568 | -0.675288 | -1.733711 |
| H | -2.037968 | -0.547775 | -1.387300 |
| C | 3.461053 | -2.696666 | -0.881580 |
| C | -2.847459 | -1.546208 | 2.980738 |
| C | -1.924190 | -2.115162 | 2.107048 |
| O | -2.194798 | -2.319391 | 0.853709 |
| Si | -2.553462 | -3.692076 | -0.157379 |
| C | -2.243641 | -5.203845 | 0.906861 |
| C | -1.422755 | -3.583931 | -1.628060 |
| C | -4.362059 | -3.578272 | -0.596429 |
| O | -0.692311 | -2.323236 | 2.531045 |
| C | 0.340866 | -2.686491 | 1.621236 |
| H | -1.181603 | -5.383024 | 1.145902 |
| H | -2.599684 | -6.100592 | 0.367334 |
| H | -2.806021 | -5.146414 | 1.856676 |
| H | -1.773653 | -2.825545 | -2.346799 |
| H | -1.379730 | -4.563971 | -2.137472 |
| H | -0.395747 | -3.306767 | -1.339966 |
| H | -4.617359 | -4.381216 | -1.312268 |
| H | -4.591128 | -2.612518 | -1.075948 |
| H | -5.008877 | -3.697679 | 0.289668 |
| H | 0.237516 | -2.153806 | 0.665994 |
| H | 0.331763 | -3.776545 | 1.460866 |
| H | 1.282628 | -2.396212 | 2.104787 |
| C | -0.986628 | 3.207362 | -1.003646 |
| C | -2.068460 | 3.599759 | -0.195010 |
| C | -3.352639 | 3.724797 | -0.708047 |
| C | -3.573249 | 3.402603 | -2.041262 |
| C | -2.537641 | 2.981172 | -2.866488 |
| C | -1.248187 | 2.902833 | -2.350917 |
| H | -1.910601 | 3.793007 | 0.868572 |
| H | -4.189144 | 4.040439 | -0.085244 |
| N | -4.934889 | 3.501534 | -2.583837 |
| H | -2.744998 | 2.727354 | -3.906543 |
| H | -0.435309 | 2.598364 | -3.008457 |
| C | 2.692511 | -3.204352 | -1.935476 |
| C | 1.999547 | -4.400643 | -1.787044 |
| C | 2.071936 | -5.069914 | -0.570055 |
| C | 2.879850 | -4.623467 | 0.471987 |
| C | 3.582417 | -3.435326 | 0.302662 |
| H | 2.566368 | -2.617122 | -2.846482 |
| H | 1.364565 | -4.787353 | -2.584471 |
| N | 1.202278 | -6.232022 | -0.346618 |
| H | 2.919996 | -5.183771 | 1.406906 |
| H | 4.195821 | -3.045856 | 1.119956 |
| O | -5.778387 | 4.030158 | -1.890869 |
| O | -5.133421 | 3.051802 | -3.691068 |
| O | 0.617807 | -6.697452 | -1.299450 |
| O | 1.093506 | -6.637007 | 0.794527 |
| C | 1.949163 | 3.933059 | 1.304240 |
| C | 2.909678 | 2.962706 | 0.906555 |
| C | 2.214924 | 4.769698 | 2.423202 |
| C | 3.369982 | 4.627703 | 3.150297 |
| H | 1.469015 | 5.518669 | 2.706054 |
| H | 3.562321 | 5.269575 | 4.014454 |
| C | 4.087420 | 2.825154 | 1.694874 |
| H | 4.819558 | 2.057769 | 1.437990 |
| C | 4.308366 | 3.632039 | 2.785534 |
| H | 5.219001 | 3.502487 | 3.377433 |
| C | 4.929869 | 1.364910 | -1.052685 |
| C | 5.822842 | 0.285609 | -1.317655 |
| C | 5.414392 | 2.693914 | -1.203619 |
| C | 6.718470 | 2.935399 | -1.563838 |
| H | 4.731529 | 3.530678 | -1.040543 |
| H | 7.066319 | 3.965493 | -1.681684 |
| C | 7.169275 | 0.567719 | -1.676278 |
| C | 7.612364 | 1.862340 | -1.793024 |
| H | 7.846580 | -0.269715 | -1.869844 |
| H | 8.648729 | 2.066921 | -2.075589 |
| C | -2.512875 | -1.466362 | 4.447432 |
| H | -2.808994 | -2.398399 | 4.966044 |
| H | -1.439383 | -1.304462 | 4.622407 |
| H | -3.070685 | -0.641130 | 4.925986 |
| C | -4.314546 | -1.665195 | 2.639610 |
| H | -4.900764 | -0.875588 | 3.142162 |
| H | -4.503832 | -1.586484 | 1.559009 |
| H | -4.719417 | -2.634388 | 2.991117 |
| Charge: | 0 |
| Multiplicity: | 1 |