| Title: | Mannich_R_initial_TS462_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490432 |
| 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_TS462_1 | |||
| C | 3.681792 | -2.528636 | 0.004058 |
| H | 5.122871 | -3.933335 | -0.721299 |
| C | 4.878839 | -2.877090 | -0.570870 |
| C | 4.261074 | -0.141458 | -0.194405 |
| C | 3.395596 | -1.146179 | 0.195285 |
| C | 2.608229 | 1.672665 | -0.476693 |
| C | 3.838892 | 1.272608 | 0.017909 |
| C | 2.888487 | 3.902308 | 0.373950 |
| C | 2.099641 | 2.993573 | -0.293043 |
| H | 2.533500 | 4.928904 | 0.507135 |
| O | 1.840461 | 0.773253 | -1.150553 |
| O | 2.188442 | -0.818505 | 0.739433 |
| P | 0.989515 | -0.368792 | -0.310348 |
| O | -0.080028 | 0.258323 | 0.531361 |
| O | 0.677345 | -1.471875 | -1.278704 |
| H | -1.777902 | 0.836105 | -0.209124 |
| H | -4.556638 | -0.318250 | -5.174833 |
| C | -4.202607 | -0.014401 | -4.186263 |
| C | -3.291336 | 0.740221 | -1.635412 |
| C | -2.874810 | -0.230385 | -3.822910 |
| C | -5.058627 | 0.629833 | -3.296128 |
| C | -4.605928 | 1.003298 | -2.032528 |
| C | -2.402588 | 0.162817 | -2.569572 |
| H | -2.160285 | -0.674863 | -4.520993 |
| H | -6.090148 | 0.851177 | -3.580751 |
| H | -5.297587 | 1.520418 | -1.366774 |
| N | -2.780552 | 1.056123 | -0.356775 |
| C | -3.527111 | 1.481138 | 0.674779 |
| H | -4.515742 | 1.841652 | 0.390911 |
| C | -2.954573 | 2.213996 | 1.820768 |
| C | -2.008217 | 3.725500 | 3.981259 |
| C | -3.733487 | 3.245801 | 2.366290 |
| C | -1.693818 | 1.945278 | 2.367685 |
| C | -1.230951 | 2.699103 | 3.444039 |
| C | -3.262836 | 4.001432 | 3.435602 |
| H | -4.708907 | 3.476779 | 1.928926 |
| H | -1.048540 | 1.180169 | 1.930303 |
| H | -0.241465 | 2.484849 | 3.857768 |
| H | -3.876369 | 4.810027 | 3.842321 |
| H | -1.634943 | 4.315428 | 4.823498 |
| O | -1.097053 | 0.134747 | -2.263248 |
| H | -0.629154 | -0.733040 | -2.129105 |
| C | 0.727494 | 3.347385 | -0.742453 |
| C | -4.578011 | -0.156798 | 1.716817 |
| C | -3.497807 | -1.030975 | 1.556741 |
| O | -3.208843 | -1.597049 | 0.427582 |
| Si | -3.509851 | -3.078542 | -0.435317 |
| C | -4.009528 | -4.332376 | 0.857475 |
| C | -1.919498 | -3.439938 | -1.328352 |
| C | -4.909114 | -2.797546 | -1.638412 |
| O | -2.658788 | -1.182261 | 2.555589 |
| C | -1.452479 | -1.925160 | 2.373333 |
| H | -4.310790 | -5.268851 | 0.353693 |
| H | -4.880398 | -3.970274 | 1.434074 |
| H | -3.209515 | -4.600505 | 1.568172 |
| H | -1.027891 | -3.051125 | -0.805978 |
| H | -1.927075 | -2.973503 | -2.329728 |
| H | -1.803733 | -4.530755 | -1.461652 |
| H | -4.952739 | -3.660772 | -2.328841 |
| H | -4.742033 | -1.893001 | -2.248435 |
| H | -5.891447 | -2.715101 | -1.143776 |
| H | -1.678176 | -2.988881 | 2.195486 |
| H | -0.907135 | -1.820500 | 3.320207 |
| H | -0.866293 | -1.489537 | 1.551554 |
| C | 2.628774 | -3.514195 | 0.355978 |
| C | 2.097984 | -4.351349 | -0.631684 |
| C | 1.003721 | -5.165058 | -0.362262 |
| C | 0.445034 | -5.128909 | 0.910753 |
| C | 0.986857 | -4.350908 | 1.931848 |
| C | 2.078932 | -3.544976 | 1.645805 |
| H | 2.506345 | -4.311446 | -1.644083 |
| H | 0.554338 | -5.787920 | -1.136002 |
| N | -0.785031 | -5.878859 | 1.174607 |
| H | 0.535674 | -4.368482 | 2.924462 |
| H | 2.492663 | -2.899907 | 2.423601 |
| C | -0.130741 | 4.015828 | 0.143088 |
| C | -1.447376 | 4.291387 | -0.203333 |
| C | -1.895043 | 3.908446 | -1.462761 |
| C | -1.056971 | 3.292003 | -2.386054 |
| C | 0.249962 | 3.003280 | -2.015488 |
| H | 0.219169 | 4.272442 | 1.146001 |
| H | -2.130592 | 4.762854 | 0.503760 |
| N | -3.308286 | 4.087661 | -1.802055 |
| H | -1.445814 | 3.001569 | -3.362661 |
| H | 0.895407 | 2.470792 | -2.714196 |
| O | -1.262357 | -6.533278 | 0.272322 |
| O | -1.279570 | -5.779225 | 2.281789 |
| O | -4.094571 | 4.231436 | -0.881764 |
| O | -3.622225 | 4.061547 | -2.969879 |
| C | 5.801845 | -1.889125 | -1.006898 |
| C | 5.484237 | -0.507550 | -0.848970 |
| C | 7.020805 | -2.257600 | -1.639780 |
| C | 7.880228 | -1.304055 | -2.126827 |
| H | 7.256818 | -3.321292 | -1.742544 |
| H | 8.812545 | -1.599481 | -2.616089 |
| C | 6.381862 | 0.453612 | -1.392780 |
| H | 6.133335 | 1.514441 | -1.323139 |
| C | 7.546435 | 0.066457 | -2.011515 |
| H | 8.217829 | 0.824744 | -2.424256 |
| C | 4.618538 | 2.205921 | 0.776909 |
| C | 4.146567 | 3.542636 | 0.922122 |
| C | 5.832127 | 1.848005 | 1.429132 |
| C | 6.555629 | 2.775891 | 2.139343 |
| H | 6.187182 | 0.817314 | 1.368699 |
| H | 7.483820 | 2.475340 | 2.633662 |
| C | 4.924816 | 4.484054 | 1.650884 |
| C | 6.107200 | 4.114696 | 2.242728 |
| H | 4.555971 | 5.510530 | 1.740868 |
| H | 6.695646 | 4.845565 | 2.804391 |
| C | -4.892964 | 0.318808 | 3.113766 |
| H | -5.467199 | -0.453246 | 3.661753 |
| H | -3.988032 | 0.547155 | 3.694698 |
| H | -5.516522 | 1.228194 | 3.078744 |
| C | -5.783274 | -0.337204 | 0.823429 |
| H | -6.368694 | 0.598152 | 0.767170 |
| H | -5.511990 | -0.626014 | -0.200570 |
| H | -6.461616 | -1.109460 | 1.236151 |
| Charge: | 0 |
| Multiplicity: | 1 |