| Title: | Mannich_R_second_TS108 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490501 |
| 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_TS108 | |||
| C | -3.723211 | 0.115096 | -0.239875 |
| H | -5.348370 | -0.095693 | 1.133478 |
| C | -4.508469 | 0.527133 | 0.812476 |
| C | -2.418649 | 2.194333 | -0.053318 |
| C | -2.673848 | 0.982829 | -0.668854 |
| C | -0.081287 | 2.623721 | -0.779073 |
| C | -1.368799 | 3.096066 | -0.597454 |
| C | 0.730916 | 4.824457 | -1.325735 |
| C | 0.996165 | 3.491575 | -1.120128 |
| H | 1.551685 | 5.502523 | -1.579276 |
| O | 0.202251 | 1.313050 | -0.551643 |
| O | -1.916316 | 0.612140 | -1.742844 |
| P | -0.365423 | 0.095926 | -1.536008 |
| O | 0.314907 | 0.053353 | -2.848165 |
| O | -0.345899 | -1.103378 | -0.598504 |
| H | 0.768334 | -0.727176 | 0.692112 |
| H | -2.497716 | 1.587227 | 4.943993 |
| C | -1.755330 | 1.178370 | 4.253688 |
| C | 0.118420 | 0.109092 | 2.481851 |
| C | -2.111568 | 0.137340 | 3.403813 |
| C | -0.470769 | 1.719771 | 4.197525 |
| C | 0.454932 | 1.186025 | 3.306367 |
| C | -1.197711 | -0.398860 | 2.491892 |
| H | -3.117755 | -0.286282 | 3.420705 |
| H | -0.193708 | 2.563880 | 4.834077 |
| H | 1.459579 | 1.612854 | 3.233130 |
| N | 1.094706 | -0.477469 | 1.639193 |
| C | 2.335419 | -0.791076 | 2.015525 |
| H | 2.624747 | -0.404920 | 2.998780 |
| C | 3.430920 | -0.857787 | 1.018884 |
| C | 5.578244 | -1.173113 | -0.756012 |
| C | 4.741923 | -0.570788 | 1.426709 |
| C | 3.201522 | -1.238631 | -0.309605 |
| C | 4.271385 | -1.411152 | -1.182512 |
| C | 5.809688 | -0.720418 | 0.544144 |
| H | 4.927707 | -0.224502 | 2.448078 |
| H | 2.186998 | -1.424974 | -0.669456 |
| H | 4.074910 | -1.725068 | -2.211174 |
| H | 6.825079 | -0.478039 | 0.867942 |
| H | 6.414041 | -1.297541 | -1.448717 |
| O | -1.590122 | -1.427551 | 1.719867 |
| H | -1.156444 | -1.402536 | 0.824932 |
| C | 2.389860 | 2.984758 | -1.221362 |
| C | 2.323398 | -2.750130 | 2.879864 |
| C | 2.177014 | -3.426264 | 1.652630 |
| O | 1.012896 | -3.451670 | 1.087736 |
| Si | 0.479071 | -4.382747 | -0.315460 |
| C | 1.283778 | -3.764219 | -1.878869 |
| C | -1.361745 | -4.151378 | -0.301583 |
| C | 0.949736 | -6.156944 | 0.073192 |
| O | 3.101404 | -3.966508 | 0.880302 |
| C | 4.457165 | -4.228675 | 1.195929 |
| H | 0.960679 | -4.410000 | -2.716945 |
| H | 2.384294 | -3.804513 | -1.824221 |
| H | 0.962204 | -2.733782 | -2.108921 |
| H | -1.859144 | -4.951313 | -0.878940 |
| H | -1.619403 | -3.178597 | -0.750505 |
| H | -1.762477 | -4.171522 | 0.725908 |
| H | 0.481189 | -6.831377 | -0.666681 |
| H | 0.581237 | -6.456092 | 1.070762 |
| H | 2.039438 | -6.322047 | 0.038124 |
| H | 4.549072 | -4.740305 | 2.165188 |
| H | 5.045345 | -3.299451 | 1.178696 |
| H | 4.811692 | -4.893754 | 0.396752 |
| C | -3.966279 | -1.203408 | -0.877545 |
| C | -4.283528 | -2.304224 | -0.066793 |
| C | -4.532584 | -3.554237 | -0.617976 |
| C | -4.453477 | -3.701896 | -1.997435 |
| C | -4.151568 | -2.631775 | -2.833532 |
| C | -3.906599 | -1.385703 | -2.268661 |
| H | -4.280892 | -2.189714 | 1.019116 |
| H | -4.749507 | -4.420433 | 0.007776 |
| N | -4.649108 | -5.034635 | -2.583726 |
| H | -4.103870 | -2.784915 | -3.912313 |
| H | -3.659113 | -0.545015 | -2.917348 |
| C | 2.743644 | 2.030593 | -2.185269 |
| C | 4.069735 | 1.639514 | -2.325407 |
| C | 5.028451 | 2.175093 | -1.470367 |
| C | 4.701174 | 3.098868 | -0.483801 |
| C | 3.377353 | 3.509904 | -0.376142 |
| H | 1.974539 | 1.582105 | -2.821344 |
| H | 4.366617 | 0.918319 | -3.086778 |
| N | 6.423497 | 1.744138 | -1.601953 |
| H | 5.478914 | 3.486457 | 0.175091 |
| H | 3.097955 | 4.245737 | 0.383000 |
| O | -4.672665 | -5.982851 | -1.825768 |
| O | -4.764910 | -5.110552 | -3.787168 |
| O | 6.721980 | 1.081839 | -2.573860 |
| O | 7.199966 | 2.062783 | -0.725357 |
| C | -4.249903 | 1.725534 | 1.521773 |
| C | -3.164781 | 2.551360 | 1.119651 |
| C | -5.023678 | 2.086526 | 2.658519 |
| C | -4.711903 | 3.201702 | 3.395916 |
| H | -5.865606 | 1.448296 | 2.944412 |
| H | -5.309315 | 3.469291 | 4.272095 |
| C | -2.849169 | 3.682767 | 1.921913 |
| H | -1.987234 | 4.299299 | 1.661451 |
| C | -3.600646 | 3.997566 | 3.028250 |
| H | -3.332937 | 4.867858 | 3.634074 |
| C | -1.660445 | 4.462165 | -0.930130 |
| C | -0.591311 | 5.335920 | -1.275891 |
| C | -2.985512 | 4.981257 | -0.955906 |
| C | -3.224816 | 6.297342 | -1.270852 |
| H | -3.824365 | 4.318183 | -0.735759 |
| H | -4.252859 | 6.669810 | -1.292801 |
| C | -0.867412 | 6.696259 | -1.584022 |
| C | -2.155089 | 7.172344 | -1.576823 |
| H | -0.032378 | 7.355622 | -1.840111 |
| H | -2.358509 | 8.218646 | -1.821199 |
| C | 3.585315 | -2.788568 | 3.716649 |
| H | 3.703403 | -3.753637 | 4.243538 |
| H | 4.507676 | -2.583170 | 3.157122 |
| H | 3.507240 | -2.015722 | 4.501603 |
| C | 1.060499 | -2.670344 | 3.717358 |
| H | 1.095307 | -1.799501 | 4.393699 |
| H | 0.157287 | -2.593350 | 3.097369 |
| H | 0.967980 | -3.574395 | 4.349310 |
| Charge: | 0 |
| Multiplicity: | 1 |