| Title: | Mannich_R_second_TS64 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490478 |
| 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_TS64 | |||
| C | 2.517404 | 3.170920 | -0.444495 |
| H | 2.941968 | 4.969635 | 0.631146 |
| C | 3.231790 | 3.929586 | 0.452463 |
| C | 3.954004 | 1.230768 | 0.046209 |
| C | 2.934842 | 1.827457 | -0.678165 |
| C | 3.106829 | -1.074862 | 0.074751 |
| C | 4.189834 | -0.235294 | -0.098852 |
| C | 4.441315 | -3.054093 | -0.152710 |
| C | 3.208397 | -2.494794 | 0.077374 |
| H | 4.555442 | -4.142540 | -0.146140 |
| O | 1.858158 | -0.535301 | 0.189890 |
| O | 2.270320 | 1.117792 | -1.632760 |
| P | 1.192314 | -0.070015 | -1.255013 |
| O | 1.253066 | -1.122576 | -2.293207 |
| O | -0.141703 | 0.538252 | -0.852762 |
| H | -1.284023 | -0.585609 | -0.075391 |
| H | -1.755013 | 0.557882 | 5.636318 |
| C | -1.815998 | 0.241809 | 4.591312 |
| C | -1.963782 | -0.539690 | 1.898575 |
| C | -1.323436 | 1.068846 | 3.589678 |
| C | -2.377723 | -0.990852 | 4.256704 |
| C | -2.435187 | -1.374216 | 2.921285 |
| C | -1.376949 | 0.703829 | 2.236503 |
| H | -0.869919 | 2.035174 | 3.823264 |
| H | -2.754199 | -1.664249 | 5.030592 |
| H | -2.832589 | -2.360893 | 2.668859 |
| N | -2.017137 | -0.963192 | 0.546108 |
| C | -2.926930 | -1.813871 | 0.042939 |
| H | -3.603556 | -2.242305 | 0.783692 |
| C | -2.575560 | -2.719239 | -1.068547 |
| C | -1.909118 | -4.546031 | -3.087436 |
| C | -3.270924 | -3.931925 | -1.189783 |
| C | -1.546021 | -2.435544 | -1.972025 |
| C | -1.211595 | -3.343774 | -2.971074 |
| C | -2.937531 | -4.840319 | -2.190645 |
| H | -4.045044 | -4.192607 | -0.462958 |
| H | -0.953155 | -1.522662 | -1.909677 |
| H | -0.380489 | -3.098761 | -3.636987 |
| H | -3.469900 | -5.792661 | -2.253640 |
| H | -1.642007 | -5.264802 | -3.867568 |
| O | -0.917074 | 1.598013 | 1.353451 |
| H | -0.603556 | 1.223878 | 0.478314 |
| C | 1.978221 | -3.291271 | 0.322130 |
| C | -4.702277 | -0.859859 | -0.885639 |
| C | -4.383820 | 0.392603 | -0.335202 |
| O | -4.835384 | 0.696335 | 0.842911 |
| Si | -5.041499 | 2.203149 | 1.703313 |
| C | -3.675228 | 3.416602 | 1.350400 |
| C | -5.109960 | 1.622448 | 3.470696 |
| C | -6.692624 | 2.836219 | 1.088967 |
| O | -3.559263 | 1.299280 | -0.796077 |
| C | -2.835158 | 1.261989 | -2.020413 |
| H | -3.812542 | 3.876935 | 0.356881 |
| H | -2.680851 | 2.938081 | 1.373465 |
| H | -3.700399 | 4.222565 | 2.107419 |
| H | -5.294460 | 2.473433 | 4.150785 |
| H | -4.157836 | 1.149027 | 3.765428 |
| H | -5.920462 | 0.887010 | 3.614814 |
| H | -6.974527 | 3.760699 | 1.624904 |
| H | -7.495094 | 2.093982 | 1.243304 |
| H | -6.646103 | 3.080296 | 0.012637 |
| H | -3.512060 | 1.446612 | -2.868524 |
| H | -2.290490 | 0.318342 | -2.132048 |
| H | -2.091897 | 2.062401 | -1.933729 |
| C | 1.256380 | 3.676772 | -1.045912 |
| C | 0.971988 | 3.568300 | -2.416016 |
| C | -0.256907 | 3.975732 | -2.918649 |
| C | -1.204063 | 4.498511 | -2.039869 |
| C | -0.942812 | 4.647328 | -0.683144 |
| C | 0.288426 | 4.227708 | -0.194629 |
| H | 1.714558 | 3.140207 | -3.091067 |
| H | -0.498149 | 3.878206 | -3.977750 |
| N | -2.536881 | 4.847240 | -2.549419 |
| H | -1.707397 | 5.052949 | -0.021030 |
| H | 0.481911 | 4.276171 | 0.879189 |
| C | 1.593224 | -4.320553 | -0.545270 |
| C | 0.419275 | -5.036929 | -0.326313 |
| C | -0.378733 | -4.693820 | 0.759417 |
| C | -0.022939 | -3.677973 | 1.642086 |
| C | 1.158827 | -2.988067 | 1.421684 |
| H | 2.203400 | -4.537250 | -1.425534 |
| H | 0.100740 | -5.831469 | -1.002047 |
| N | -1.640733 | -5.403212 | 0.975553 |
| H | -0.663690 | -3.435111 | 2.489931 |
| H | 1.443372 | -2.187662 | 2.107261 |
| O | -2.780425 | 4.595675 | -3.710509 |
| O | -3.327117 | 5.347944 | -1.775520 |
| O | -1.808086 | -6.457008 | 0.404108 |
| O | -2.461466 | -4.884189 | 1.710516 |
| C | 4.312293 | 3.386318 | 1.192349 |
| C | 4.646660 | 2.009576 | 1.034297 |
| C | 5.017288 | 4.177272 | 2.141180 |
| C | 5.992038 | 3.625373 | 2.934218 |
| H | 4.756771 | 5.235909 | 2.236599 |
| H | 6.525922 | 4.240852 | 3.663573 |
| C | 5.633359 | 1.460811 | 1.902207 |
| H | 5.868952 | 0.397261 | 1.841978 |
| C | 6.288302 | 2.246090 | 2.820496 |
| H | 7.041703 | 1.797661 | 3.474302 |
| C | 5.460882 | -0.824203 | -0.402904 |
| C | 5.581216 | -2.245451 | -0.415752 |
| C | 6.603032 | -0.045644 | -0.736736 |
| C | 7.805433 | -0.642992 | -1.031017 |
| H | 6.512958 | 1.042705 | -0.766082 |
| H | 8.669098 | -0.024444 | -1.290920 |
| C | 6.842315 | -2.832338 | -0.710201 |
| C | 7.932952 | -2.052329 | -1.007675 |
| H | 6.926205 | -3.923472 | -0.706168 |
| H | 8.895861 | -2.516434 | -1.238474 |
| C | -4.683259 | -1.122424 | -2.380973 |
| H | -4.920413 | -2.183688 | -2.557238 |
| H | -5.459607 | -0.524664 | -2.895182 |
| H | -3.722591 | -0.940306 | -2.876349 |
| C | -5.824271 | -1.600196 | -0.183057 |
| H | -5.765309 | -2.677791 | -0.412224 |
| H | -5.796945 | -1.471572 | 0.909137 |
| H | -6.812553 | -1.250326 | -0.538471 |
| Charge: | 0 |
| Multiplicity: | 1 |