| Title: | Mannich_S_initial_TS105_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489974 |
| 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_TS105_0 | |||
| C | -2.832059 | -2.893899 | 0.082329 |
| H | -3.269287 | -4.637779 | 1.239829 |
| C | -3.579591 | -3.622049 | 0.975552 |
| C | -4.366825 | -0.978869 | 0.348365 |
| C | -3.269820 | -1.577215 | -0.247051 |
| C | -3.605959 | 1.359164 | 0.201926 |
| C | -4.641280 | 0.456114 | 0.039296 |
| C | -4.946753 | 3.214660 | -0.519625 |
| C | -3.728601 | 2.749293 | -0.086642 |
| H | -5.075573 | 4.279088 | -0.739399 |
| O | -2.386342 | 0.906429 | 0.605479 |
| O | -2.527047 | -0.864666 | -1.141267 |
| P | -1.422844 | 0.207352 | -0.542051 |
| O | -1.025413 | 1.124050 | -1.636560 |
| O | -0.401577 | -0.553291 | 0.280199 |
| H | 1.234463 | -0.958063 | -0.015069 |
| H | 3.528801 | -2.369558 | 5.190683 |
| C | 3.256603 | -2.114184 | 4.162538 |
| C | 2.551047 | -1.428889 | 1.540741 |
| C | 2.194544 | -1.246356 | 3.925911 |
| C | 3.950098 | -2.674671 | 3.089872 |
| C | 3.585884 | -2.336960 | 1.789899 |
| C | 1.814448 | -0.897777 | 2.624243 |
| H | 1.623055 | -0.809419 | 4.748720 |
| H | 4.765906 | -3.381834 | 3.260768 |
| H | 4.091778 | -2.798548 | 0.937878 |
| N | 2.238863 | -1.062750 | 0.210548 |
| C | 3.161601 | -0.723932 | -0.709403 |
| H | 4.185213 | -1.007235 | -0.447095 |
| C | 2.851940 | -0.914682 | -2.147090 |
| C | 2.361204 | -1.352645 | -4.868329 |
| C | 3.865943 | -1.399230 | -2.982647 |
| C | 1.588911 | -0.646659 | -2.688543 |
| C | 1.350986 | -0.856904 | -4.043875 |
| C | 3.619815 | -1.626588 | -4.333612 |
| H | 4.851001 | -1.625516 | -2.564357 |
| H | 0.779468 | -0.239029 | -2.079840 |
| H | 0.361000 | -0.627996 | -4.447453 |
| H | 4.412477 | -2.029455 | -4.969277 |
| H | 2.167884 | -1.528740 | -5.930312 |
| O | 0.813401 | -0.012899 | 2.480302 |
| H | 0.269920 | -0.165218 | 1.649662 |
| C | -2.512151 | 3.599404 | 0.002240 |
| C | 3.435049 | 1.370038 | -0.663732 |
| C | 4.405433 | 1.274289 | 0.352272 |
| O | 5.623567 | 0.933850 | 0.030024 |
| Si | 7.021862 | 0.785384 | 1.062776 |
| C | 6.785912 | -0.690288 | 2.176720 |
| C | 7.241095 | 2.392474 | 1.992472 |
| C | 8.375745 | 0.516887 | -0.193452 |
| O | 4.241651 | 1.362626 | 1.652905 |
| C | 3.277048 | 2.180424 | 2.328208 |
| H | 5.911871 | -0.564524 | 2.837198 |
| H | 7.682172 | -0.839035 | 2.806619 |
| H | 6.631151 | -1.611522 | 1.588310 |
| H | 8.236748 | 2.417857 | 2.471585 |
| H | 6.481439 | 2.517096 | 2.781784 |
| H | 7.177780 | 3.258142 | 1.309554 |
| H | 9.352210 | 0.388102 | 0.306996 |
| H | 8.183379 | -0.387605 | -0.796664 |
| H | 8.457196 | 1.375413 | -0.882654 |
| H | 3.143845 | 3.137013 | 1.802852 |
| H | 3.712527 | 2.358496 | 3.321144 |
| H | 2.322519 | 1.646788 | 2.432035 |
| C | -1.524614 | -3.367840 | -0.447147 |
| C | -0.500145 | -3.692549 | 0.452108 |
| C | 0.782980 | -3.980474 | 0.000747 |
| C | 1.024680 | -3.964240 | -1.368474 |
| C | 0.017202 | -3.697714 | -2.291031 |
| C | -1.253550 | -3.389228 | -1.822190 |
| H | -0.695342 | -3.650503 | 1.526667 |
| H | 1.597249 | -4.181271 | 0.698395 |
| N | 2.386864 | -4.196153 | -1.859677 |
| H | 0.248061 | -3.698631 | -3.356730 |
| H | -2.041076 | -3.129332 | -2.532336 |
| C | -2.110603 | 4.362377 | -1.100830 |
| C | -0.909202 | 5.063423 | -1.086645 |
| C | -0.099453 | 4.974896 | 0.040324 |
| C | -0.481149 | 4.246954 | 1.164497 |
| C | -1.694348 | 3.574335 | 1.143246 |
| H | -2.722936 | 4.362271 | -2.005877 |
| H | -0.576288 | 5.640742 | -1.949956 |
| N | 1.208741 | 5.636475 | 0.031382 |
| H | 0.173196 | 4.204645 | 2.035809 |
| H | -1.995477 | 2.988000 | 2.012797 |
| O | 2.529805 | -4.452363 | -3.034001 |
| O | 3.299997 | -4.110039 | -1.060307 |
| O | 2.018069 | 5.302107 | 0.878932 |
| O | 1.419674 | 6.469314 | -0.820370 |
| C | -4.729978 | -3.071800 | 1.601306 |
| C | -5.109693 | -1.725225 | 1.322446 |
| C | -5.475148 | -3.825627 | 2.549350 |
| C | -6.533470 | -3.266862 | 3.222232 |
| H | -5.179770 | -4.861562 | 2.742503 |
| H | -7.096588 | -3.855379 | 3.951913 |
| C | -6.188271 | -1.166097 | 2.064150 |
| C | -6.881712 | -1.915975 | 2.983838 |
| H | -6.462581 | -0.121867 | 1.902749 |
| H | -7.706038 | -1.461867 | 3.541051 |
| C | -5.890238 | 0.939139 | -0.471783 |
| C | -6.044958 | 2.335533 | -0.720950 |
| C | -6.976473 | 0.074843 | -0.784011 |
| C | -8.161815 | 0.572991 | -1.269400 |
| H | -6.857403 | -1.001271 | -0.640538 |
| H | -8.981403 | -0.111818 | -1.504912 |
| C | -7.288638 | 2.821148 | -1.210940 |
| C | -8.328128 | 1.963624 | -1.474614 |
| H | -7.398749 | 3.895816 | -1.386107 |
| H | -9.277864 | 2.348997 | -1.855883 |
| C | 2.041971 | 1.882256 | -0.376951 |
| H | 1.389680 | 1.725963 | -1.250540 |
| H | 1.562227 | 1.367317 | 0.466050 |
| H | 2.039672 | 2.964619 | -0.166271 |
| C | 3.982687 | 1.767487 | -2.023475 |
| H | 3.223555 | 1.597684 | -2.802154 |
| H | 4.229245 | 2.846027 | -2.026565 |
| H | 4.888911 | 1.207329 | -2.296361 |
| Charge: | 0 |
| Multiplicity: | 1 |