| Title: | Mannich_S_initial_TS418_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490098 |
| 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_TS418_0 | |||
| C | 2.170581 | 3.061994 | -0.626152 |
| H | 2.500129 | 5.052520 | 0.096297 |
| C | 2.828213 | 4.010074 | 0.129250 |
| C | 3.766378 | 1.360279 | 0.195769 |
| C | 2.697271 | 1.731888 | -0.606454 |
| C | 3.316341 | -1.064659 | 0.352263 |
| C | 4.239244 | -0.053989 | 0.156591 |
| C | 4.967553 | -2.783020 | 0.045892 |
| C | 3.655032 | -2.447442 | 0.272141 |
| H | 5.254163 | -3.837681 | -0.011836 |
| O | 2.005894 | -0.731468 | 0.551888 |
| O | 2.133789 | 0.798592 | -1.420803 |
| P | 1.149420 | -0.387047 | -0.830919 |
| O | 1.146822 | -1.516328 | -1.785449 |
| O | -0.137524 | 0.229257 | -0.320843 |
| H | -1.833262 | 0.057161 | -0.712674 |
| H | -4.667608 | 5.056575 | 0.495280 |
| C | -4.293177 | 4.061178 | 0.242838 |
| C | -3.307234 | 1.507697 | -0.390783 |
| C | -3.091025 | 3.614029 | 0.780432 |
| C | -4.992994 | 3.250260 | -0.648384 |
| C | -4.491760 | 1.989821 | -0.960848 |
| C | -2.562221 | 2.358170 | 0.459679 |
| H | -2.505588 | 4.244434 | 1.454939 |
| H | -5.910312 | 3.604684 | -1.123648 |
| H | -5.024256 | 1.369579 | -1.686352 |
| N | -2.855866 | 0.194717 | -0.672011 |
| C | -3.668898 | -0.877692 | -0.830204 |
| H | -4.717461 | -0.616071 | -0.988555 |
| C | -3.203638 | -2.028440 | -1.630572 |
| C | -2.395964 | -4.241460 | -3.145293 |
| C | -4.142716 | -2.770138 | -2.361321 |
| C | -1.857470 | -2.402301 | -1.675522 |
| C | -1.454911 | -3.492521 | -2.439315 |
| C | -3.742291 | -3.874180 | -3.109290 |
| H | -5.198768 | -2.480698 | -2.342217 |
| H | -1.095836 | -1.848466 | -1.129871 |
| H | -0.389011 | -3.726945 | -2.480350 |
| H | -4.484195 | -4.448245 | -3.671250 |
| H | -2.080027 | -5.109059 | -3.730684 |
| O | -1.390720 | 2.028576 | 1.027200 |
| H | -0.835401 | 1.385963 | 0.499051 |
| C | 2.566436 | -3.458510 | 0.303306 |
| C | -4.231010 | -1.858080 | 0.964123 |
| C | -3.214469 | -1.230474 | 1.705527 |
| O | -3.341791 | -0.059025 | 2.224734 |
| Si | -3.963641 | 0.797809 | 3.596874 |
| C | -5.425551 | 1.799717 | 3.021946 |
| C | -2.529941 | 1.835402 | 4.174601 |
| C | -4.438567 | -0.536039 | 4.821242 |
| O | -2.024214 | -1.769343 | 1.728368 |
| C | -0.944150 | -1.095213 | 2.380327 |
| H | -5.212543 | 2.291529 | 2.056713 |
| H | -5.649274 | 2.592652 | 3.758630 |
| H | -6.330834 | 1.179682 | 2.908541 |
| H | -2.862161 | 2.604271 | 4.894670 |
| H | -2.051055 | 2.333797 | 3.313728 |
| H | -1.763188 | 1.213549 | 4.668845 |
| H | -4.814044 | -0.082458 | 5.756457 |
| H | -5.235801 | -1.188072 | 4.423029 |
| H | -3.572704 | -1.169923 | 5.083221 |
| H | -0.964278 | -1.346605 | 3.454362 |
| H | -1.017066 | -0.011594 | 2.228931 |
| H | -0.027828 | -1.468906 | 1.910439 |
| C | 0.917409 | 3.412946 | -1.353644 |
| C | 0.066269 | 4.384712 | -0.799784 |
| C | -1.131078 | 4.736230 | -1.407831 |
| C | -1.516514 | 4.064400 | -2.560554 |
| C | -0.702337 | 3.100531 | -3.144492 |
| C | 0.520449 | 2.798377 | -2.554644 |
| H | 0.321005 | 4.849977 | 0.154577 |
| H | -1.789781 | 5.489635 | -0.977926 |
| N | -2.827763 | 4.360992 | -3.151349 |
| H | -1.029033 | 2.595033 | -4.054069 |
| H | 1.163275 | 2.057046 | -3.026101 |
| C | 2.387225 | -4.304055 | -0.798070 |
| C | 1.292909 | -5.157029 | -0.871586 |
| C | 0.363879 | -5.142624 | 0.162849 |
| C | 0.535865 | -4.348657 | 1.292809 |
| C | 1.648393 | -3.518704 | 1.360032 |
| H | 3.083838 | -4.244823 | -1.637458 |
| H | 1.126610 | -5.797111 | -1.738515 |
| N | -0.848948 | -5.963301 | 0.043078 |
| H | -0.208241 | -4.377040 | 2.089425 |
| H | 1.797721 | -2.881760 | 2.234726 |
| O | -3.243102 | 3.607686 | -4.005439 |
| O | -3.419727 | 5.339380 | -2.746390 |
| O | -1.666717 | -5.894189 | 0.937712 |
| O | -0.966170 | -6.656591 | -0.943479 |
| C | 3.907277 | 3.683305 | 0.987054 |
| C | 4.353809 | 2.334037 | 1.066918 |
| C | 4.517039 | 4.672710 | 1.808067 |
| C | 5.502123 | 4.336254 | 2.702573 |
| H | 4.174471 | 5.708658 | 1.722909 |
| H | 5.960736 | 5.102832 | 3.333348 |
| C | 5.353769 | 2.012433 | 2.027724 |
| C | 5.911414 | 2.985732 | 2.821346 |
| H | 5.675927 | 0.974952 | 2.136802 |
| H | 6.676167 | 2.713843 | 3.554452 |
| C | 5.594727 | -0.412522 | -0.151395 |
| C | 5.961140 | -1.790462 | -0.164103 |
| C | 6.588309 | 0.547698 | -0.492600 |
| C | 7.877969 | 0.165199 | -0.774099 |
| H | 6.316709 | 1.603765 | -0.540548 |
| H | 8.621478 | 0.922851 | -1.037234 |
| C | 7.307141 | -2.154011 | -0.444476 |
| C | 8.250040 | -1.199716 | -0.735905 |
| H | 7.575219 | -3.215003 | -0.437323 |
| H | 9.280929 | -1.491011 | -0.955549 |
| C | -4.119888 | -3.357106 | 0.793199 |
| H | -4.779574 | -3.707584 | -0.015746 |
| H | -3.097680 | -3.686596 | 0.561216 |
| H | -4.434880 | -3.868214 | 1.722921 |
| C | -5.639264 | -1.336037 | 1.149007 |
| H | -6.089864 | -1.690175 | 2.096048 |
| H | -5.685065 | -0.235565 | 1.130895 |
| H | -6.283199 | -1.710941 | 0.333872 |
| Charge: | 0 |
| Multiplicity: | 1 |