| Title: | Mannich_R_second_TS162 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490521 |
| 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_second_TS162 | |||
| C | -2.056982 | -3.356487 | 0.665537 |
| H | -2.747226 | -5.133293 | 1.632914 |
| C | -3.001950 | -4.119091 | 1.309674 |
| C | -3.671333 | -1.525223 | 0.435055 |
| C | -2.397930 | -2.037961 | 0.237385 |
| C | -3.252307 | 0.888478 | 0.122667 |
| C | -4.042417 | -0.208803 | -0.151284 |
| C | -4.639153 | 2.343380 | -1.185414 |
| C | -3.529032 | 2.186601 | -0.390621 |
| H | -4.886563 | 3.335126 | -1.576219 |
| O | -2.111633 | 0.708146 | 0.856787 |
| O | -1.451780 | -1.350328 | -0.450988 |
| P | -0.845221 | 0.142052 | -0.040868 |
| O | -0.630900 | 0.923116 | -1.278865 |
| O | 0.295510 | -0.069144 | 0.946749 |
| H | 1.655811 | 0.759590 | -0.111221 |
| H | 2.318470 | 6.189868 | 1.875094 |
| C | 2.255509 | 5.230314 | 1.356412 |
| C | 2.123331 | 2.762941 | 0.045056 |
| C | 2.005195 | 4.066916 | 2.077425 |
| C | 2.369235 | 5.174193 | -0.033491 |
| C | 2.286241 | 3.945646 | -0.680611 |
| C | 1.920837 | 2.825423 | 1.440549 |
| H | 1.873189 | 4.088199 | 3.162070 |
| H | 2.505879 | 6.089212 | -0.614184 |
| H | 2.368986 | 3.904689 | -1.769626 |
| N | 2.210561 | 1.492773 | -0.561515 |
| C | 2.881349 | 1.184071 | -1.677876 |
| H | 3.174114 | 2.029084 | -2.306473 |
| C | 2.507200 | -0.045355 | -2.415978 |
| C | 1.823272 | -2.342052 | -3.874008 |
| C | 2.759959 | -0.117966 | -3.790842 |
| C | 1.902458 | -1.139407 | -1.781588 |
| C | 1.557814 | -2.275144 | -2.505979 |
| C | 2.424275 | -1.259478 | -4.515521 |
| H | 3.210537 | 0.736066 | -4.304786 |
| H | 1.681321 | -1.119107 | -0.711889 |
| H | 1.063689 | -3.106113 | -1.993947 |
| H | 2.621614 | -1.297342 | -5.590303 |
| H | 1.547374 | -3.233646 | -4.443960 |
| O | 1.742147 | 1.724455 | 2.197500 |
| H | 1.125928 | 1.058476 | 1.778031 |
| C | -2.635995 | 3.334778 | -0.095071 |
| C | 4.954854 | 0.995437 | -1.237509 |
| C | 4.780454 | -0.250792 | -0.621281 |
| O | 4.210482 | -0.397615 | 0.532568 |
| Si | 4.486183 | -0.551195 | 2.245021 |
| C | 2.860678 | -1.142413 | 2.939318 |
| C | 5.017711 | 1.096924 | 2.931954 |
| C | 5.846154 | -1.829028 | 2.407505 |
| O | 5.048592 | -1.323027 | -1.332579 |
| C | 4.709687 | -2.627794 | -0.883477 |
| H | 2.900972 | -2.205115 | 3.234552 |
| H | 2.043799 | -0.999147 | 2.211337 |
| H | 2.593336 | -0.547121 | 3.829123 |
| H | 5.204848 | 0.975854 | 4.015429 |
| H | 4.214257 | 1.843302 | 2.814022 |
| H | 5.944050 | 1.478167 | 2.470574 |
| H | 6.154748 | -1.912162 | 3.465836 |
| H | 6.743221 | -1.556244 | 1.822867 |
| H | 5.506540 | -2.828030 | 2.081971 |
| H | 5.534796 | -3.040932 | -0.283812 |
| H | 4.566502 | -3.232959 | -1.788662 |
| H | 3.783458 | -2.612668 | -0.297407 |
| C | -0.697706 | -3.910070 | 0.437295 |
| C | -0.528904 | -5.105792 | -0.274626 |
| C | 0.729431 | -5.683097 | -0.418775 |
| C | 1.819747 | -5.053315 | 0.172089 |
| C | 1.682060 | -3.863122 | 0.881745 |
| C | 0.425470 | -3.285414 | 0.998701 |
| H | -1.399797 | -5.588218 | -0.726307 |
| H | 0.873524 | -6.610760 | -0.973842 |
| N | 3.149867 | -5.662775 | 0.048846 |
| H | 2.553515 | -3.408461 | 1.350850 |
| H | 0.309216 | -2.339084 | 1.532317 |
| C | -2.165288 | 4.133846 | -1.145363 |
| C | -1.401602 | 5.266865 | -0.892558 |
| C | -1.108851 | 5.592811 | 0.427231 |
| C | -1.523711 | 4.796155 | 1.490204 |
| C | -2.281924 | 3.663277 | 1.221240 |
| H | -2.391183 | 3.849536 | -2.175798 |
| H | -1.034020 | 5.901219 | -1.699561 |
| N | -0.356736 | 6.820388 | 0.706826 |
| H | -1.259828 | 5.077017 | 2.509974 |
| H | -2.618055 | 3.031585 | 2.046022 |
| O | 3.253267 | -6.669871 | -0.613234 |
| O | 4.076617 | -5.117406 | 0.618835 |
| O | 0.064202 | 7.455137 | -0.237710 |
| O | -0.200689 | 7.135532 | 1.867722 |
| C | -4.281216 | -3.599006 | 1.629734 |
| C | -4.612121 | -2.277927 | 1.216248 |
| C | -5.220800 | -4.359489 | 2.378510 |
| C | -6.435740 | -3.826502 | 2.730837 |
| H | -4.951404 | -5.376559 | 2.679766 |
| H | -7.150676 | -4.416212 | 3.311258 |
| C | -5.869630 | -1.746602 | 1.620782 |
| H | -6.127730 | -0.720798 | 1.350653 |
| C | -6.753876 | -2.498977 | 2.355892 |
| H | -7.710389 | -2.064604 | 2.660059 |
| C | -5.158516 | -0.053805 | -1.041466 |
| C | -5.467215 | 1.245411 | -1.537168 |
| C | -5.948845 | -1.148267 | -1.491043 |
| C | -7.009877 | -0.953865 | -2.343091 |
| H | -5.700483 | -2.158844 | -1.161818 |
| H | -7.599016 | -1.812389 | -2.677828 |
| C | -6.580256 | 1.417708 | -2.404893 |
| C | -7.341928 | 0.344662 | -2.796843 |
| H | -6.811953 | 2.424493 | -2.765856 |
| H | -8.192782 | 0.487393 | -3.468841 |
| C | 5.662785 | 1.022142 | -2.570876 |
| H | 6.760297 | 1.013753 | -2.432771 |
| H | 5.397973 | 0.162289 | -3.203015 |
| H | 5.413416 | 1.951866 | -3.113658 |
| C | 5.199519 | 2.206188 | -0.368431 |
| H | 4.991547 | 3.134313 | -0.925031 |
| H | 4.577145 | 2.217078 | 0.535338 |
| H | 6.261238 | 2.243469 | -0.057426 |
| Charge: | 0 |
| Multiplicity: | 1 |