| Title: | Mannich_S_initial_TS326_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490059 |
| 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_S_initial_TS326_0 | |||
| C | 4.318211 | -0.342357 | -0.737370 |
| H | 6.390355 | -0.371694 | -1.265617 |
| C | 5.527913 | 0.247662 | -1.001630 |
| C | 3.306918 | 1.863073 | -0.315781 |
| C | 3.217850 | 0.489306 | -0.391868 |
| C | 0.925110 | 2.496877 | -0.638581 |
| C | 2.099550 | 2.640041 | 0.086433 |
| C | -0.195093 | 4.112620 | 0.731368 |
| C | -0.238963 | 3.288336 | -0.374639 |
| H | -1.082626 | 4.686749 | 1.008687 |
| O | 0.888127 | 1.566805 | -1.637168 |
| O | 2.028358 | -0.115789 | -0.112425 |
| P | 0.799853 | -0.033862 | -1.221935 |
| O | -0.431150 | -0.238566 | -0.353052 |
| O | 1.041567 | -0.863399 | -2.420559 |
| H | -1.953489 | -1.024363 | -0.361876 |
| H | -6.247154 | 2.802345 | 0.575931 |
| C | -5.571415 | 1.954782 | 0.431901 |
| C | -3.819108 | -0.194014 | 0.053686 |
| C | -4.260804 | 2.032713 | 0.889491 |
| C | -6.010873 | 0.812486 | -0.239233 |
| C | -5.131886 | -0.249384 | -0.425508 |
| C | -3.363167 | 0.977814 | 0.694913 |
| H | -3.884401 | 2.930154 | 1.386760 |
| H | -7.025847 | 0.757187 | -0.639367 |
| H | -5.454934 | -1.135679 | -0.979167 |
| N | -2.931824 | -1.277780 | -0.148326 |
| C | -3.216882 | -2.572435 | 0.067957 |
| H | -4.279302 | -2.792628 | 0.213852 |
| C | -2.440370 | -3.617440 | -0.638856 |
| C | -0.980121 | -5.662283 | -1.898789 |
| C | -2.971834 | -4.910342 | -0.755871 |
| C | -1.190649 | -3.352078 | -1.216859 |
| C | -0.469090 | -4.366079 | -1.837701 |
| C | -2.245505 | -5.925971 | -1.372491 |
| H | -3.968161 | -5.125565 | -0.361158 |
| H | -0.758508 | -2.350675 | -1.208883 |
| H | 0.497784 | -4.122397 | -2.284201 |
| H | -2.672402 | -6.930018 | -1.445071 |
| H | -0.395257 | -6.458094 | -2.367751 |
| O | -2.109661 | 1.133644 | 1.152455 |
| H | -1.427319 | 0.618444 | 0.644687 |
| C | -1.475993 | 3.281056 | -1.211937 |
| C | -2.983993 | -3.037127 | 2.168841 |
| C | -1.642433 | -2.632971 | 2.172264 |
| O | -1.292239 | -1.392588 | 2.292612 |
| Si | -0.715676 | -0.358659 | 3.573429 |
| C | -2.170629 | 0.518956 | 4.345115 |
| C | 0.532158 | 0.785872 | 2.812106 |
| C | 0.043684 | -1.537027 | 4.823699 |
| O | -0.717077 | -3.521366 | 1.888856 |
| C | 0.602880 | -3.112544 | 1.530841 |
| H | -1.795251 | 1.234452 | 5.100336 |
| H | -2.860242 | -0.176545 | 4.852716 |
| H | -2.728049 | 1.088654 | 3.584103 |
| H | 0.031124 | 1.586728 | 2.244662 |
| H | 1.205513 | 0.254609 | 2.118507 |
| H | 1.143204 | 1.262637 | 3.600523 |
| H | 0.287128 | -0.984292 | 5.749460 |
| H | -0.657732 | -2.345529 | 5.099104 |
| H | 0.977879 | -1.999649 | 4.462180 |
| H | 1.019309 | -3.948126 | 0.953793 |
| H | 1.205465 | -2.953476 | 2.439355 |
| H | 0.580872 | -2.194235 | 0.926634 |
| C | 4.059906 | -1.807326 | -0.827228 |
| C | 3.638369 | -2.358441 | -2.041494 |
| C | 3.241857 | -3.689205 | -2.113603 |
| C | 3.254793 | -4.454048 | -0.952963 |
| C | 3.714028 | -3.947184 | 0.260316 |
| C | 4.119098 | -2.618284 | 0.313556 |
| H | 3.559968 | -1.723191 | -2.924979 |
| H | 2.886784 | -4.123471 | -3.048656 |
| N | 2.713667 | -5.820210 | -0.994233 |
| H | 3.723859 | -4.585568 | 1.144728 |
| H | 4.455925 | -2.189576 | 1.261354 |
| C | -2.214004 | 4.473886 | -1.333992 |
| C | -3.458218 | 4.503437 | -1.950947 |
| C | -3.966156 | 3.325332 | -2.487235 |
| C | -3.235858 | 2.146416 | -2.457330 |
| C | -1.998775 | 2.132182 | -1.824904 |
| H | -1.809430 | 5.406484 | -0.933979 |
| H | -4.040155 | 5.423456 | -2.015583 |
| N | -5.316552 | 3.320916 | -3.065935 |
| H | -3.655874 | 1.236589 | -2.886905 |
| H | -1.479758 | 1.182630 | -1.748663 |
| O | 2.562795 | -6.396812 | 0.062213 |
| O | 2.428290 | -6.281911 | -2.078653 |
| O | -5.720727 | 2.284846 | -3.547607 |
| O | -5.951973 | 4.352825 | -3.015070 |
| C | 5.674912 | 1.662205 | -0.975230 |
| C | 4.554194 | 2.484440 | -0.654326 |
| C | 6.918085 | 2.273732 | -1.294422 |
| C | 7.047827 | 3.640609 | -1.316679 |
| H | 7.771831 | 1.631932 | -1.532697 |
| H | 8.008216 | 4.099238 | -1.567854 |
| C | 4.716334 | 3.896927 | -0.708539 |
| C | 5.929025 | 4.458366 | -1.029197 |
| H | 3.858649 | 4.539871 | -0.499423 |
| H | 6.028520 | 5.546718 | -1.069309 |
| C | 2.109302 | 3.470062 | 1.252471 |
| C | 0.936207 | 4.204405 | 1.577198 |
| C | 3.214245 | 3.532989 | 2.147252 |
| C | 3.156573 | 4.298494 | 3.287221 |
| H | 4.112657 | 2.951817 | 1.930382 |
| H | 4.015156 | 4.326777 | 3.964222 |
| C | 0.908558 | 4.995603 | 2.758859 |
| C | 1.994263 | 5.046175 | 3.597177 |
| H | -0.000331 | 5.558737 | 2.992252 |
| H | 1.963097 | 5.654411 | 4.505438 |
| C | -3.284655 | -4.506675 | 2.333333 |
| H | -2.549825 | -5.146557 | 1.824773 |
| H | -3.285295 | -4.774192 | 3.407333 |
| H | -4.290962 | -4.742668 | 1.945151 |
| C | -4.003825 | -2.103172 | 2.777729 |
| H | -4.063611 | -2.247071 | 3.873866 |
| H | -3.776738 | -1.045553 | 2.583029 |
| H | -5.009958 | -2.311071 | 2.373427 |
| Charge: | 0 |
| Multiplicity: | 1 |