| Title: | Mannich_R_initial_TS130_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490304 |
| 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_initial_TS130_0 | |||
| C | 3.079570 | 2.955013 | -0.598192 |
| H | 3.701226 | 4.795334 | 0.296903 |
| C | 3.894652 | 3.722516 | 0.199707 |
| C | 4.346236 | 0.936946 | 0.042919 |
| C | 3.377561 | 1.564972 | -0.723900 |
| C | 3.251078 | -1.253374 | 0.266668 |
| C | 4.420880 | -0.554634 | 0.032135 |
| C | 4.343285 | -3.385304 | 0.151655 |
| C | 3.182581 | -2.674776 | 0.332669 |
| H | 4.326959 | -4.478451 | 0.202507 |
| O | 2.074356 | -0.568999 | 0.359664 |
| O | 2.636545 | 0.840262 | -1.607340 |
| P | 1.425730 | -0.157785 | -1.109503 |
| O | 1.337196 | -1.301194 | -2.046044 |
| O | 0.188742 | 0.643777 | -0.744880 |
| H | -1.097465 | -0.315308 | -0.104475 |
| H | -2.165919 | 0.936721 | 5.533577 |
| C | -2.118807 | 0.625734 | 4.486148 |
| C | -1.984541 | -0.135787 | 1.789675 |
| C | -1.353738 | 1.355702 | 3.585838 |
| C | -2.799810 | -0.514951 | 4.056044 |
| C | -2.712600 | -0.891470 | 2.720273 |
| C | -1.258446 | 0.998180 | 2.230494 |
| H | -0.797731 | 2.241908 | 3.901913 |
| H | -3.372957 | -1.125561 | 4.758213 |
| H | -3.174626 | -1.825584 | 2.388795 |
| N | -1.950797 | -0.547317 | 0.436413 |
| C | -2.986682 | -1.103606 | -0.193265 |
| H | -3.873064 | -1.256258 | 0.424193 |
| C | -2.821485 | -2.082559 | -1.276321 |
| C | -2.571012 | -4.073305 | -3.228125 |
| C | -3.859516 | -3.003130 | -1.492434 |
| C | -1.654442 | -2.175400 | -2.043576 |
| C | -1.535828 | -3.162870 | -3.017079 |
| C | -3.732929 | -3.996082 | -2.457633 |
| H | -4.757921 | -2.961901 | -0.870227 |
| H | -0.803254 | -1.508474 | -1.898865 |
| H | -0.608454 | -3.216493 | -3.593206 |
| H | -4.536621 | -4.723416 | -2.597053 |
| H | -2.469487 | -4.857120 | -3.984363 |
| O | -0.540014 | 1.799157 | 1.447006 |
| H | -0.259597 | 1.409982 | 0.567412 |
| C | 1.845060 | -3.300284 | 0.512323 |
| C | -3.970599 | 0.511703 | -1.495788 |
| C | -4.157377 | 1.328695 | -0.390308 |
| O | -5.239823 | 1.365806 | 0.336815 |
| Si | -6.387520 | 0.746782 | 1.440954 |
| C | -6.333767 | -1.123660 | 1.502407 |
| C | -8.016933 | 1.359249 | 0.768317 |
| C | -5.971892 | 1.474431 | 3.108735 |
| O | -3.178986 | 2.137446 | -0.039405 |
| C | -3.349100 | 3.017967 | 1.060407 |
| H | -6.439529 | -1.592053 | 0.509229 |
| H | -7.182185 | -1.472574 | 2.120302 |
| H | -5.413585 | -1.503230 | 1.976300 |
| H | -8.852331 | 1.061837 | 1.427194 |
| H | -8.210953 | 0.945247 | -0.236714 |
| H | -8.021953 | 2.460212 | 0.687551 |
| H | -6.722391 | 1.163838 | 3.858596 |
| H | -5.963824 | 2.577908 | 3.076245 |
| H | -4.982631 | 1.127426 | 3.458332 |
| H | -2.393180 | 3.541860 | 1.158883 |
| H | -3.548140 | 2.452463 | 1.983782 |
| H | -4.163751 | 3.729579 | 0.854423 |
| C | 1.796999 | 3.476277 | -1.142644 |
| C | 0.935993 | 4.139501 | -0.256501 |
| C | -0.349493 | 4.498192 | -0.638760 |
| C | -0.778031 | 4.178264 | -1.920989 |
| C | 0.066902 | 3.566119 | -2.842942 |
| C | 1.355364 | 3.225043 | -2.450692 |
| H | 1.254207 | 4.314620 | 0.773697 |
| H | -1.029130 | 4.994668 | 0.053220 |
| N | -2.166318 | 4.469189 | -2.295889 |
| H | -0.298144 | 3.342027 | -3.845672 |
| H | 2.013296 | 2.718017 | -3.157499 |
| C | 1.369177 | -4.235417 | -0.415087 |
| C | 0.071666 | -4.730103 | -0.328871 |
| C | -0.756476 | -4.260167 | 0.684950 |
| C | -0.306908 | -3.351107 | 1.638145 |
| C | 0.997835 | -2.885889 | 1.551902 |
| H | 2.006928 | -4.533715 | -1.250489 |
| H | -0.320052 | -5.434290 | -1.063443 |
| N | -2.151536 | -4.706919 | 0.729987 |
| H | -0.974356 | -3.007276 | 2.428986 |
| H | 1.353748 | -2.159514 | 2.284906 |
| O | -2.890521 | 4.959286 | -1.453325 |
| O | -2.518597 | 4.197734 | -3.424285 |
| O | -2.461132 | -5.674148 | 0.072733 |
| O | -2.928686 | -4.073350 | 1.422318 |
| C | 4.946943 | 3.148325 | 0.958425 |
| C | 5.136749 | 1.734968 | 0.937612 |
| C | 5.756486 | 3.952989 | 1.807068 |
| C | 6.692047 | 3.385855 | 2.636068 |
| H | 5.607849 | 5.037226 | 1.797287 |
| H | 7.306585 | 4.013516 | 3.287421 |
| C | 6.083745 | 1.177320 | 1.842961 |
| H | 6.206024 | 0.094125 | 1.890057 |
| C | 6.841234 | 1.978803 | 2.663241 |
| H | 7.561665 | 1.522831 | 3.348275 |
| C | 5.614965 | -1.305906 | -0.224531 |
| C | 5.571839 | -2.729470 | -0.137161 |
| C | 6.837742 | -0.690435 | -0.610545 |
| C | 7.963524 | -1.440749 | -0.852821 |
| H | 6.872737 | 0.395689 | -0.721531 |
| H | 8.891007 | -0.945197 | -1.153345 |
| C | 6.757581 | -3.476047 | -0.379202 |
| C | 7.930075 | -2.849742 | -0.724286 |
| H | 6.715459 | -4.566557 | -0.297311 |
| H | 8.833312 | -3.436331 | -0.913926 |
| C | -2.827860 | 0.852491 | -2.422300 |
| H | -1.880786 | 1.024080 | -1.883387 |
| H | -2.667629 | 0.036309 | -3.145634 |
| H | -3.055066 | 1.768490 | -2.999856 |
| C | -5.184082 | -0.124049 | -2.124420 |
| H | -4.886704 | -0.961101 | -2.776664 |
| H | -5.901605 | -0.513570 | -1.384721 |
| H | -5.719905 | 0.610367 | -2.756178 |
| Charge: | 0 |
| Multiplicity: | 1 |