| Title: | Mannich_R_second_TS13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490452 |
| 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_TS13 | |||
| C | 3.591793 | -2.378719 | 0.250138 |
| H | 4.949998 | -4.018582 | 0.032134 |
| C | 4.817222 | -2.933796 | -0.026697 |
| C | 4.514187 | -0.120141 | -0.171088 |
| C | 3.471233 | -0.960928 | 0.172255 |
| C | 3.132722 | 1.838636 | -0.816396 |
| C | 4.246427 | 1.349540 | -0.150731 |
| C | 3.437505 | 4.048286 | 0.080368 |
| C | 2.659914 | 3.173883 | -0.641328 |
| H | 3.107875 | 5.083605 | 0.211966 |
| O | 2.414976 | 1.019763 | -1.633675 |
| O | 2.232268 | -0.429758 | 0.373918 |
| P | 1.395312 | -0.122197 | -1.021932 |
| O | 0.113413 | 0.524243 | -0.533593 |
| O | 1.361924 | -1.275442 | -1.949946 |
| H | -1.036847 | -0.613312 | 0.167135 |
| H | -1.949490 | 0.397380 | 5.874134 |
| C | -1.932313 | 0.128008 | 4.814242 |
| C | -1.872440 | -0.531691 | 2.087633 |
| C | -1.240243 | 0.926153 | 3.911828 |
| C | -2.583452 | -1.022226 | 4.366753 |
| C | -2.531298 | -1.350361 | 3.016186 |
| C | -1.191312 | 0.623942 | 2.542571 |
| H | -0.714264 | 1.827040 | 4.238100 |
| H | -3.105251 | -1.680004 | 5.066313 |
| H | -2.976523 | -2.286895 | 2.670328 |
| N | -1.859665 | -0.898501 | 0.721819 |
| C | -2.877212 | -1.512543 | 0.096075 |
| H | -3.743698 | -1.706158 | 0.735342 |
| C | -2.631078 | -2.558605 | -0.918745 |
| C | -2.214859 | -4.645607 | -2.739364 |
| C | -3.579191 | -3.583913 | -1.056467 |
| C | -1.465756 | -2.598546 | -1.692361 |
| C | -1.267206 | -3.632212 | -2.604025 |
| C | -3.370171 | -4.624082 | -1.955890 |
| H | -4.475237 | -3.582021 | -0.429312 |
| H | -0.676339 | -1.848830 | -1.606322 |
| H | -0.345139 | -3.637566 | -3.191209 |
| H | -4.103372 | -5.430926 | -2.032824 |
| H | -2.048251 | -5.466069 | -3.443239 |
| O | -0.561815 | 1.501530 | 1.756838 |
| H | -0.308288 | 1.167852 | 0.848401 |
| C | 1.266507 | 3.514074 | -1.037662 |
| C | -3.871583 | -0.080974 | -1.222369 |
| C | -4.195691 | 0.737582 | -0.142531 |
| O | -5.313611 | 0.633401 | 0.537203 |
| Si | -6.837976 | 1.427604 | 0.290478 |
| C | -7.219320 | 2.279629 | 1.908693 |
| C | -8.089014 | 0.083875 | -0.052507 |
| C | -6.598736 | 2.603378 | -1.138908 |
| O | -3.297952 | 1.590219 | 0.291668 |
| C | -3.545921 | 2.351698 | 1.469186 |
| H | -8.243940 | 2.692881 | 1.889966 |
| H | -6.525606 | 3.111595 | 2.116161 |
| H | -7.159363 | 1.565790 | 2.749239 |
| H | -9.109121 | 0.508858 | -0.065573 |
| H | -8.058700 | -0.691638 | 0.733179 |
| H | -7.913853 | -0.404503 | -1.025690 |
| H | -5.725184 | 3.268068 | -1.005738 |
| H | -7.491163 | 3.244706 | -1.256668 |
| H | -6.454340 | 2.059063 | -2.088645 |
| H | -3.868173 | 1.695880 | 2.292387 |
| H | -4.298059 | 3.127776 | 1.260991 |
| H | -2.582527 | 2.811785 | 1.713704 |
| C | 2.365695 | -3.173685 | 0.529937 |
| C | 1.993424 | -4.217874 | -0.326471 |
| C | 0.782981 | -4.882597 | -0.159842 |
| C | -0.068716 | -4.474830 | 0.860998 |
| C | 0.281359 | -3.461340 | 1.747860 |
| C | 1.506421 | -2.827969 | 1.585632 |
| H | 2.636535 | -4.473462 | -1.172168 |
| H | 0.469455 | -5.676037 | -0.838773 |
| N | -1.387288 | -5.106191 | 0.984762 |
| H | -0.403815 | -3.167030 | 2.544290 |
| H | 1.781762 | -2.022714 | 2.268628 |
| C | 0.421415 | 4.033762 | -0.046155 |
| C | -0.932400 | 4.224613 | -0.283861 |
| C | -1.445825 | 3.881915 | -1.529185 |
| C | -0.628147 | 3.405183 | -2.551699 |
| C | 0.727299 | 3.229435 | -2.301807 |
| H | 0.818721 | 4.225119 | 0.953098 |
| H | -1.595263 | 4.603242 | 0.493465 |
| N | -2.888396 | 3.994452 | -1.750364 |
| H | -1.061175 | 3.155126 | -3.520821 |
| H | 1.369270 | 2.827501 | -3.086772 |
| O | -1.593689 | -6.117922 | 0.352298 |
| O | -2.203286 | -4.575424 | 1.714074 |
| O | -3.570949 | 4.422243 | -0.836870 |
| O | -3.335875 | 3.648709 | -2.822362 |
| C | 5.919189 | -2.129617 | -0.428663 |
| C | 5.767842 | -0.714516 | -0.531879 |
| C | 7.166549 | -2.720553 | -0.770816 |
| C | 8.211176 | -1.954608 | -1.227088 |
| H | 7.275438 | -3.805368 | -0.675763 |
| H | 9.163030 | -2.422794 | -1.492918 |
| C | 6.859515 | 0.046414 | -1.033866 |
| H | 6.740972 | 1.125384 | -1.156926 |
| C | 8.047823 | -0.556167 | -1.371349 |
| H | 8.871592 | 0.049141 | -1.760132 |
| C | 5.005587 | 2.251364 | 0.669967 |
| C | 4.630065 | 3.626358 | 0.721939 |
| C | 6.102081 | 1.831428 | 1.475623 |
| C | 6.821352 | 2.732178 | 2.224185 |
| H | 6.372125 | 0.774808 | 1.503884 |
| H | 7.659271 | 2.380656 | 2.832889 |
| C | 5.403165 | 4.537658 | 1.493229 |
| C | 6.483258 | 4.106412 | 2.222094 |
| H | 5.109124 | 5.591758 | 1.506992 |
| H | 7.068694 | 4.814530 | 2.815134 |
| C | -2.752985 | 0.368505 | -2.131450 |
| H | -2.456851 | -0.450954 | -2.806037 |
| H | -3.096697 | 1.210887 | -2.759978 |
| H | -1.858437 | 0.697655 | -1.578561 |
| C | -5.002219 | -0.839569 | -1.873812 |
| H | -4.602874 | -1.611775 | -2.549897 |
| H | -5.654106 | -1.337354 | -1.137631 |
| H | -5.629269 | -0.163539 | -2.486231 |
| Charge: | 0 |
| Multiplicity: | 1 |