| Title: | Mannich_R_second_TS33 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490463 |
| 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_TS33 | |||
| C | 3.139868 | -2.239179 | 0.031336 |
| H | 4.247074 | -3.271378 | -1.477875 |
| C | 4.036251 | -2.305227 | -1.010459 |
| C | 3.532646 | 0.183354 | 0.192939 |
| C | 2.910175 | -0.968574 | 0.634589 |
| C | 1.879821 | 1.886888 | 0.843859 |
| C | 3.200140 | 1.484805 | 0.833083 |
| C | 2.433659 | 4.017001 | 1.804496 |
| C | 1.478793 | 3.182629 | 1.273845 |
| H | 2.152031 | 5.023808 | 2.128328 |
| O | 0.917071 | 1.024105 | 0.415362 |
| O | 2.013797 | -0.879724 | 1.665523 |
| P | 0.510145 | -0.276671 | 1.375465 |
| O | -0.131273 | 0.124037 | 2.645932 |
| O | -0.215789 | -1.164271 | 0.372361 |
| H | -0.981468 | -0.014551 | -0.733409 |
| H | 2.553162 | 1.121383 | -5.218320 |
| C | 1.747003 | 0.966094 | -4.496163 |
| C | -0.283364 | 0.556341 | -2.613854 |
| C | 1.783454 | -0.140510 | -3.656886 |
| C | 0.697307 | 1.881550 | -4.402836 |
| C | -0.298179 | 1.676996 | -3.453395 |
| C | 0.776719 | -0.375049 | -2.710915 |
| H | 2.604093 | -0.860686 | -3.704569 |
| H | 0.665762 | 2.764967 | -5.045341 |
| H | -1.097136 | 2.415667 | -3.337061 |
| N | -1.285478 | 0.405632 | -1.624956 |
| C | -2.575664 | 0.705411 | -1.772922 |
| H | -2.850265 | 1.091878 | -2.758540 |
| C | -3.362863 | 1.239355 | -0.645959 |
| C | -4.869528 | 2.381826 | 1.424569 |
| C | -4.543933 | 1.941259 | -0.926235 |
| C | -2.947054 | 1.114516 | 0.687913 |
| C | -3.695816 | 1.682293 | 1.713016 |
| C | -5.291864 | 2.510203 | 0.101033 |
| H | -4.868845 | 2.065864 | -1.963170 |
| H | -2.029311 | 0.591065 | 0.954907 |
| H | -3.336823 | 1.586627 | 2.741006 |
| H | -6.190144 | 3.085812 | -0.135985 |
| H | -5.443659 | 2.850921 | 2.227978 |
| O | 0.856147 | -1.499539 | -1.989549 |
| H | 0.431682 | -1.437413 | -1.088994 |
| C | 0.086309 | 3.645622 | 1.047031 |
| C | -3.570886 | -1.231774 | -2.346752 |
| C | -4.232536 | -1.372359 | -1.126707 |
| O | -3.647952 | -1.763521 | -0.045505 |
| Si | -3.299432 | -2.947484 | 1.171741 |
| C | -2.972550 | -1.954798 | 2.708358 |
| C | -1.850779 | -3.965222 | 0.616007 |
| C | -4.837542 | -4.014294 | 1.320187 |
| O | -5.481292 | -0.946961 | -1.042950 |
| C | -6.121248 | -0.824246 | 0.217697 |
| H | -2.838551 | -2.639216 | 3.566358 |
| H | -3.820769 | -1.286808 | 2.941090 |
| H | -2.056437 | -1.342047 | 2.623171 |
| H | -1.634644 | -4.707129 | 1.406660 |
| H | -0.962630 | -3.322088 | 0.490274 |
| H | -2.046767 | -4.512125 | -0.322480 |
| H | -4.594709 | -4.921334 | 1.903596 |
| H | -5.198798 | -4.349962 | 0.331227 |
| H | -5.664766 | -3.501014 | 1.839655 |
| H | -6.469914 | -1.810839 | 0.561973 |
| H | -6.983977 | -0.165704 | 0.051557 |
| H | -5.450227 | -0.373484 | 0.964658 |
| C | 2.374269 | -3.445450 | 0.432290 |
| C | 1.857440 | -4.280169 | -0.571027 |
| C | 1.156950 | -5.436081 | -0.251347 |
| C | 0.945187 | -5.735738 | 1.088736 |
| C | 1.426175 | -4.921668 | 2.109450 |
| C | 2.148877 | -3.782487 | 1.775845 |
| H | 1.972919 | -3.992465 | -1.618222 |
| H | 0.745793 | -6.087384 | -1.023378 |
| N | 0.133660 | -6.910098 | 1.430339 |
| H | 1.229007 | -5.184140 | 3.149537 |
| H | 2.535236 | -3.140102 | 2.568575 |
| C | -0.677004 | 4.202351 | 2.080167 |
| C | -1.941783 | 4.724898 | 1.827482 |
| C | -2.431568 | 4.692839 | 0.526434 |
| C | -1.702938 | 4.131921 | -0.518046 |
| C | -0.450293 | 3.598600 | -0.249110 |
| H | -0.276128 | 4.216098 | 3.096899 |
| H | -2.550995 | 5.156363 | 2.622389 |
| N | -3.758050 | 5.254824 | 0.247574 |
| H | -2.123723 | 4.125019 | -1.524167 |
| H | 0.134682 | 3.155763 | -1.059738 |
| O | -0.086002 | -7.718641 | 0.554724 |
| O | -0.284068 | -6.992590 | 2.567460 |
| O | -4.421793 | 5.631939 | 1.189841 |
| O | -4.119660 | 5.302599 | -0.909562 |
| C | 4.660461 | -1.149535 | -1.539474 |
| C | 4.386003 | 0.119436 | -0.956712 |
| C | 5.500963 | -1.228147 | -2.684158 |
| C | 6.019881 | -0.092582 | -3.255192 |
| H | 5.712512 | -2.212530 | -3.113090 |
| H | 6.656997 | -0.161864 | -4.141346 |
| C | 4.926549 | 1.278231 | -1.580988 |
| H | 4.693817 | 2.263923 | -1.173819 |
| C | 5.717006 | 1.174305 | -2.700320 |
| H | 6.112185 | 2.079780 | -3.169381 |
| C | 4.187968 | 2.339763 | 1.420310 |
| C | 3.791135 | 3.614293 | 1.918900 |
| C | 5.550015 | 1.953368 | 1.555139 |
| C | 6.468426 | 2.795866 | 2.134776 |
| H | 5.861220 | 0.968153 | 1.200237 |
| H | 7.509703 | 2.476703 | 2.234451 |
| C | 4.766198 | 4.466648 | 2.505150 |
| C | 6.076967 | 4.070407 | 2.610329 |
| H | 4.451224 | 5.446235 | 2.877684 |
| H | 6.817864 | 4.732445 | 3.067059 |
| C | -4.377340 | -0.840523 | -3.561379 |
| H | -4.932459 | -1.704362 | -3.974224 |
| H | -5.116389 | -0.055686 | -3.333879 |
| H | -3.708830 | -0.473649 | -4.359660 |
| C | -2.353400 | -2.086106 | -2.577040 |
| H | -1.740788 | -1.681355 | -3.399067 |
| H | -1.715367 | -2.151836 | -1.684086 |
| H | -2.644996 | -3.115620 | -2.861285 |
| Charge: | 0 |
| Multiplicity: | 1 |