| Title: | Mannich_S_initial_TS57_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489949 |
| 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_TS57_0 | |||
| C | 3.708028 | 1.699255 | 0.688648 |
| H | 5.458036 | 2.694880 | 1.401149 |
| C | 5.021622 | 1.739478 | 1.094058 |
| C | 3.922720 | -0.716913 | 0.264068 |
| C | 3.163060 | 0.441648 | 0.286461 |
| C | 2.151026 | -2.455630 | 0.213139 |
| C | 3.349392 | -1.978921 | -0.285565 |
| C | 2.284332 | -4.455321 | -1.105674 |
| C | 1.582254 | -3.703897 | -0.189596 |
| H | 1.907881 | -5.437585 | -1.405623 |
| O | 1.498189 | -1.725093 | 1.154681 |
| O | 1.866806 | 0.403550 | -0.142478 |
| P | 0.707759 | -0.330795 | 0.788800 |
| O | -0.426776 | -0.587429 | -0.195666 |
| O | 0.429093 | 0.369049 | 2.064302 |
| H | -1.522696 | 0.882974 | 0.250439 |
| H | -4.950295 | -0.381045 | 4.795353 |
| C | -4.385664 | 0.012405 | 3.945743 |
| C | -2.946352 | 0.993022 | 1.751090 |
| C | -3.815728 | -0.866604 | 3.032102 |
| C | -4.215956 | 1.388187 | 3.786096 |
| C | -3.486430 | 1.864530 | 2.702487 |
| C | -3.089886 | -0.400956 | 1.929144 |
| H | -3.925634 | -1.949237 | 3.143448 |
| H | -4.631253 | 2.090268 | 4.513568 |
| H | -3.320740 | 2.940202 | 2.595104 |
| N | -2.255773 | 1.494680 | 0.624279 |
| C | -2.578234 | 2.603640 | -0.073798 |
| H | -3.243937 | 3.292263 | 0.454483 |
| C | -1.539041 | 3.272258 | -0.894398 |
| C | 0.348884 | 4.599162 | -2.487088 |
| C | -1.645083 | 4.649622 | -1.131088 |
| C | -0.452370 | 2.575173 | -1.439488 |
| C | 0.486079 | 3.236220 | -2.225403 |
| C | -0.717507 | 5.307295 | -1.934078 |
| H | -2.455970 | 5.220992 | -0.671667 |
| H | -0.309721 | 1.509636 | -1.246739 |
| H | 1.338399 | 2.677636 | -2.620763 |
| H | -0.809005 | 6.383856 | -2.099526 |
| H | 1.089179 | 5.119041 | -3.101457 |
| O | -2.635027 | -1.325098 | 1.062093 |
| H | -1.822276 | -1.055782 | 0.552864 |
| C | 0.245218 | -4.132442 | 0.301665 |
| C | -4.138787 | 2.247028 | -1.419484 |
| C | -3.534415 | 1.079246 | -1.912609 |
| O | -3.638602 | -0.056329 | -1.308399 |
| Si | -4.709866 | -1.427116 | -1.488312 |
| C | -3.594101 | -2.853309 | -1.902428 |
| C | -5.805134 | -0.926185 | -2.927368 |
| C | -5.696550 | -1.702568 | 0.060827 |
| O | -2.691132 | 1.169761 | -2.913353 |
| C | -1.835429 | 0.066286 | -3.221699 |
| H | -3.290413 | -2.866294 | -2.963145 |
| H | -4.105935 | -3.803434 | -1.670220 |
| H | -2.688242 | -2.800786 | -1.275922 |
| H | -5.212847 | -0.669806 | -3.824311 |
| H | -6.440310 | -0.058275 | -2.675899 |
| H | -6.476294 | -1.760606 | -3.200392 |
| H | -5.051284 | -2.022677 | 0.892910 |
| H | -6.257355 | -0.807769 | 0.377954 |
| H | -6.423425 | -2.513379 | -0.131807 |
| H | -2.409008 | -0.718172 | -3.741626 |
| H | -1.365156 | -0.337309 | -2.309526 |
| H | -1.072577 | 0.476011 | -3.896278 |
| C | 2.906334 | 2.953463 | 0.654489 |
| C | 1.698304 | 3.064204 | 1.356434 |
| C | 0.978203 | 4.252542 | 1.335823 |
| C | 1.473648 | 5.331918 | 0.613857 |
| C | 2.678450 | 5.259751 | -0.078264 |
| C | 3.389396 | 4.065536 | -0.051874 |
| H | 1.304937 | 2.210732 | 1.915831 |
| H | 0.032231 | 4.342841 | 1.870252 |
| N | 0.685950 | 6.567972 | 0.548250 |
| H | 3.034027 | 6.125068 | -0.638396 |
| H | 4.329897 | 3.986486 | -0.604422 |
| C | -0.626632 | -4.795983 | -0.577488 |
| C | -1.927584 | -5.105992 | -0.205884 |
| C | -2.373404 | -4.718227 | 1.052581 |
| C | -1.518671 | -4.126903 | 1.975335 |
| C | -0.208744 | -3.855967 | 1.602921 |
| H | -0.302525 | -5.025638 | -1.595344 |
| H | -2.613711 | -5.590736 | -0.899953 |
| N | -3.794687 | -4.861720 | 1.378507 |
| H | -1.889047 | -3.851373 | 2.962736 |
| H | 0.452794 | -3.377193 | 2.322869 |
| O | 1.094757 | 7.461292 | -0.164299 |
| O | -0.340188 | 6.621924 | 1.192956 |
| O | -4.160148 | -4.537846 | 2.488559 |
| O | -4.535601 | -5.276231 | 0.508716 |
| C | 5.812871 | 0.566721 | 1.190845 |
| C | 5.255715 | -0.682939 | 0.798729 |
| C | 7.139449 | 0.616151 | 1.700578 |
| C | 7.881452 | -0.529663 | 1.845245 |
| H | 7.554122 | 1.587003 | 1.988740 |
| H | 8.898707 | -0.482651 | 2.243688 |
| C | 6.041138 | -1.854864 | 0.988861 |
| C | 7.315925 | -1.779425 | 1.496729 |
| H | 5.617700 | -2.829794 | 0.740573 |
| H | 7.895429 | -2.695705 | 1.640610 |
| C | 4.005891 | -2.718191 | -1.325511 |
| C | 3.481574 | -3.987125 | -1.704082 |
| C | 5.151923 | -2.232242 | -2.015219 |
| C | 5.763532 | -2.983957 | -2.989679 |
| H | 5.543638 | -1.243277 | -1.769855 |
| H | 6.639970 | -2.586353 | -3.509173 |
| C | 4.147684 | -4.750732 | -2.702628 |
| C | 5.267712 | -4.265463 | -3.330511 |
| H | 3.741646 | -5.731015 | -2.970913 |
| H | 5.769467 | -4.857745 | -4.100736 |
| C | -4.244360 | 3.431183 | -2.351075 |
| H | -4.398483 | 4.361289 | -1.778921 |
| H | -3.350876 | 3.554843 | -2.978912 |
| H | -5.121464 | 3.309473 | -3.014833 |
| C | -5.311455 | 2.067456 | -0.478342 |
| H | -6.233998 | 1.813638 | -1.034486 |
| H | -5.131190 | 1.284927 | 0.273396 |
| H | -5.512979 | 3.008688 | 0.061673 |
| Charge: | 0 |
| Multiplicity: | 1 |