| Title: | Mannich_R_initial_TS232_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490356 |
| 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_TS232_0 | |||
| C | 3.406258 | 2.211665 | 0.836773 |
| H | 4.953926 | 3.458129 | 1.620936 |
| C | 4.686737 | 2.455441 | 1.273109 |
| C | 4.023443 | -0.118438 | 0.332728 |
| C | 3.084740 | 0.900011 | 0.377700 |
| C | 2.524775 | -2.080514 | 0.163831 |
| C | 3.653166 | -1.424077 | -0.283827 |
| C | 2.813062 | -3.891941 | -1.386301 |
| C | 2.080507 | -3.320910 | -0.375632 |
| H | 2.497329 | -4.849846 | -1.811135 |
| O | 1.752990 | -1.500514 | 1.132970 |
| O | 1.828614 | 0.691809 | -0.098092 |
| P | 0.738429 | -0.312225 | 0.627467 |
| O | -0.162286 | -0.784833 | -0.486990 |
| O | 0.105557 | 0.309769 | 1.831849 |
| H | -1.559723 | 0.678170 | 1.123761 |
| H | -2.056292 | 5.804952 | -1.666569 |
| C | -2.144224 | 4.825962 | -1.187790 |
| C | -2.316486 | 2.317579 | 0.047802 |
| C | -1.392952 | 3.758925 | -1.661334 |
| C | -2.982600 | 4.657900 | -0.082407 |
| C | -3.047250 | 3.411757 | 0.529322 |
| C | -1.462156 | 2.489152 | -1.063578 |
| H | -0.719280 | 3.875598 | -2.513663 |
| H | -3.546427 | 5.500371 | 0.323421 |
| H | -3.666497 | 3.274479 | 1.420492 |
| N | -2.426250 | 1.056337 | 0.699010 |
| C | -3.608864 | 0.497005 | 1.007597 |
| H | -4.473229 | 1.162747 | 0.907261 |
| C | -3.686539 | -0.471726 | 2.122529 |
| C | -3.934917 | -2.284646 | 4.244347 |
| C | -4.846164 | -0.494600 | 2.909949 |
| C | -2.643255 | -1.361007 | 2.418254 |
| C | -2.770625 | -2.254904 | 3.476427 |
| C | -4.971924 | -1.396248 | 3.963763 |
| H | -5.660548 | 0.203070 | 2.693852 |
| H | -1.726091 | -1.357277 | 1.827583 |
| H | -1.947778 | -2.934814 | 3.705705 |
| H | -5.883644 | -1.404012 | 4.567176 |
| H | -4.030038 | -3.002183 | 5.063566 |
| O | -0.738490 | 1.524879 | -1.625722 |
| H | -0.720641 | 0.648525 | -1.151710 |
| C | 0.815976 | -3.910340 | 0.134361 |
| C | -4.414845 | -0.759504 | -0.547113 |
| C | -4.272017 | 0.257840 | -1.494289 |
| O | -3.222702 | 0.399862 | -2.235254 |
| Si | -2.606941 | -0.250264 | -3.728254 |
| C | -4.130369 | -0.969071 | -4.554686 |
| C | -1.926495 | 1.230940 | -4.627474 |
| C | -1.322283 | -1.554509 | -3.394288 |
| O | -5.190910 | 1.205642 | -1.553760 |
| C | -4.971850 | 2.341550 | -2.381389 |
| H | -4.579766 | -1.766650 | -3.935494 |
| H | -3.863980 | -1.417089 | -5.529118 |
| H | -4.903960 | -0.202824 | -4.740457 |
| H | -1.584144 | 0.946871 | -5.638903 |
| H | -1.068369 | 1.632957 | -4.063170 |
| H | -2.680658 | 2.030004 | -4.731321 |
| H | -0.664170 | -1.276685 | -2.551183 |
| H | -0.698420 | -1.688180 | -4.297226 |
| H | -1.791623 | -2.523734 | -3.155252 |
| H | -4.984809 | 2.052259 | -3.445143 |
| H | -4.014878 | 2.828202 | -2.135732 |
| H | -5.807769 | 3.021496 | -2.172580 |
| C | 2.387956 | 3.299028 | 0.828918 |
| C | 1.217699 | 3.194130 | 1.594279 |
| C | 0.305727 | 4.242259 | 1.637535 |
| C | 0.559900 | 5.386742 | 0.889509 |
| C | 1.697989 | 5.511398 | 0.100213 |
| C | 2.615241 | 4.465161 | 0.085361 |
| H | 1.007759 | 2.278338 | 2.151948 |
| H | -0.602474 | 4.178133 | 2.237869 |
| N | -0.400381 | 6.495284 | 0.931795 |
| H | 1.855191 | 6.418190 | -0.485036 |
| H | 3.519574 | 4.547499 | -0.523900 |
| C | -0.257487 | -4.127159 | -0.736685 |
| C | -1.481930 | -4.580592 | -0.258496 |
| C | -1.618269 | -4.825062 | 1.103447 |
| C | -0.553978 | -4.667854 | 1.987286 |
| C | 0.657236 | -4.198418 | 1.497146 |
| H | -0.143174 | -3.884743 | -1.795787 |
| H | -2.337366 | -4.720208 | -0.919787 |
| N | -2.928055 | -5.231189 | 1.630487 |
| H | -0.688222 | -4.900416 | 3.044114 |
| H | 1.489829 | -4.033454 | 2.184391 |
| O | -1.222633 | 6.497043 | 1.822511 |
| O | -0.317430 | 7.346569 | 0.070321 |
| O | -3.869863 | -5.225402 | 0.864726 |
| O | -2.995147 | -5.537783 | 2.801106 |
| C | 5.660402 | 1.424715 | 1.340821 |
| C | 5.324098 | 0.115973 | 0.890828 |
| C | 6.955331 | 1.670183 | 1.874428 |
| C | 7.876784 | 0.658119 | 1.983426 |
| H | 7.200850 | 2.682961 | 2.208540 |
| H | 8.868255 | 0.856606 | 2.399866 |
| C | 6.293021 | -0.915734 | 1.040683 |
| H | 6.039698 | -1.933915 | 0.737791 |
| C | 7.533055 | -0.651624 | 1.571073 |
| H | 8.258315 | -1.462739 | 1.681916 |
| C | 4.380396 | -1.993883 | -1.384231 |
| C | 3.965338 | -3.250750 | -1.915038 |
| C | 5.477148 | -1.333688 | -2.005734 |
| C | 6.149113 | -1.909757 | -3.057295 |
| H | 5.781064 | -0.349224 | -1.645738 |
| H | 6.986553 | -1.379455 | -3.519400 |
| C | 4.689725 | -3.827849 | -2.993986 |
| C | 5.763042 | -3.178118 | -3.551620 |
| H | 4.367291 | -4.799588 | -3.380593 |
| H | 6.310264 | -3.629637 | -4.383831 |
| C | -5.816419 | -1.066414 | -0.070155 |
| H | -6.393843 | -1.568602 | -0.868835 |
| H | -5.787320 | -1.748319 | 0.793925 |
| H | -6.372737 | -0.158488 | 0.215344 |
| C | -3.454779 | -1.918090 | -0.646377 |
| H | -3.643032 | -2.519212 | -1.557087 |
| H | -2.400402 | -1.587986 | -0.656650 |
| H | -3.596387 | -2.596776 | 0.208949 |
| Charge: | 0 |
| Multiplicity: | 1 |