| Title: | Mannich_R_initial_TS278_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490374 |
| 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_TS278_0 | |||
| C | -3.580655 | -0.653123 | 0.167104 |
| H | -4.998463 | -0.539525 | -1.426950 |
| C | -4.119146 | -1.057883 | -1.032331 |
| C | -1.901892 | -2.445135 | 0.003448 |
| C | -2.419443 | -1.333607 | 0.645215 |
| C | 0.421742 | -2.500201 | 0.848687 |
| C | -0.746398 | -3.184787 | 0.584213 |
| C | 1.632840 | -4.521347 | 1.306721 |
| C | 1.642519 | -3.154575 | 1.171996 |
| H | 2.561978 | -5.048687 | 1.543770 |
| O | 0.453490 | -1.151895 | 0.704327 |
| O | -1.827447 | -0.883244 | 1.791526 |
| P | -0.372728 | -0.113944 | 1.700279 |
| O | 0.210943 | 0.004728 | 3.051101 |
| O | -0.486157 | 1.087548 | 0.758641 |
| H | 1.122472 | 0.913090 | -0.198420 |
| H | 0.731765 | -2.656401 | -4.787989 |
| C | 0.968035 | -1.947131 | -3.990034 |
| C | 1.540767 | -0.122700 | -1.948418 |
| C | -0.063347 | -1.279970 | -3.338891 |
| C | 2.292400 | -1.727895 | -3.608469 |
| C | 2.567292 | -0.828354 | -2.583323 |
| C | 0.198412 | -0.372402 | -2.306900 |
| H | -1.108845 | -1.451857 | -3.607544 |
| H | 3.109785 | -2.266870 | -4.094299 |
| H | 3.598620 | -0.677678 | -2.252298 |
| N | 1.830730 | 0.814662 | -0.933553 |
| C | 2.868187 | 1.663893 | -0.915436 |
| H | 3.643289 | 1.455235 | -1.657960 |
| C | 3.368059 | 2.182986 | 0.375485 |
| C | 4.423247 | 3.104274 | 2.801736 |
| C | 4.727462 | 2.508605 | 0.483993 |
| C | 2.545422 | 2.312177 | 1.502228 |
| C | 3.072137 | 2.770512 | 2.706102 |
| C | 5.252757 | 2.967705 | 1.688365 |
| H | 5.391381 | 2.371853 | -0.374242 |
| H | 1.489339 | 2.036491 | 1.467986 |
| H | 2.417938 | 2.840940 | 3.579041 |
| H | 6.319987 | 3.188727 | 1.764765 |
| H | 4.838477 | 3.450746 | 3.752068 |
| O | -0.853602 | 0.256284 | -1.759019 |
| H | -0.698201 | 0.618096 | -0.845961 |
| C | 2.891885 | -2.352688 | 1.271691 |
| C | 2.418427 | 3.435451 | -2.048921 |
| C | 1.189494 | 3.611404 | -1.404024 |
| O | 0.129851 | 2.944304 | -1.741658 |
| Si | -1.248357 | 3.258086 | -2.760981 |
| C | -2.757313 | 2.810036 | -1.770150 |
| C | -1.085038 | 2.297119 | -4.349211 |
| C | -1.134012 | 5.100066 | -3.103928 |
| O | 1.135068 | 4.350111 | -0.318297 |
| C | -0.028892 | 4.319784 | 0.509343 |
| H | -2.785567 | 3.340387 | -0.803772 |
| H | -2.785973 | 1.725639 | -1.572286 |
| H | -3.669252 | 3.083980 | -2.331522 |
| H | -2.010149 | 2.429151 | -4.940590 |
| H | -0.955315 | 1.219802 | -4.159143 |
| H | -0.240909 | 2.652777 | -4.963502 |
| H | -1.957834 | 5.414462 | -3.770042 |
| H | -0.184979 | 5.353395 | -3.610517 |
| H | -1.202398 | 5.707535 | -2.184492 |
| H | -0.365281 | 3.283192 | 0.673782 |
| H | -0.831423 | 4.921543 | 0.051263 |
| H | 0.279391 | 4.781079 | 1.456685 |
| C | -4.253085 | 0.426183 | 0.942032 |
| C | -5.633794 | 0.329500 | 1.174801 |
| C | -6.324048 | 1.333244 | 1.846074 |
| C | -5.616099 | 2.444686 | 2.288685 |
| C | -4.245812 | 2.568041 | 2.082920 |
| C | -3.568790 | 1.556935 | 1.411434 |
| H | -6.175113 | -0.557621 | 0.835227 |
| H | -7.395908 | 1.263357 | 2.034581 |
| N | -6.335874 | 3.520379 | 2.989790 |
| H | -3.725026 | 3.454199 | 2.447532 |
| H | -2.497008 | 1.655331 | 1.228951 |
| C | 3.049419 | -1.373376 | 2.262759 |
| C | 4.228754 | -0.641458 | 2.345680 |
| C | 5.225066 | -0.863661 | 1.400916 |
| C | 5.085487 | -1.805382 | 0.387031 |
| C | 3.918435 | -2.561396 | 0.340877 |
| H | 2.234143 | -1.165499 | 2.961658 |
| H | 4.372003 | 0.114781 | 3.118741 |
| N | 6.456476 | -0.071324 | 1.464242 |
| H | 5.884344 | -1.939625 | -0.344014 |
| H | 3.785999 | -3.309850 | -0.445045 |
| O | -7.523891 | 3.372031 | 3.177125 |
| O | -5.697392 | 4.492088 | 3.332636 |
| O | 6.765737 | 0.407685 | 2.532957 |
| O | 7.088362 | 0.066428 | 0.435688 |
| C | -3.546213 | -2.103272 | -1.798721 |
| C | -2.433639 | -2.819559 | -1.276585 |
| C | -4.058611 | -2.438400 | -3.081825 |
| C | -3.488187 | -3.439731 | -3.829066 |
| H | -4.916674 | -1.878440 | -3.466368 |
| H | -3.888503 | -3.689187 | -4.815720 |
| C | -1.856674 | -3.841228 | -2.082148 |
| H | -0.976197 | -4.374703 | -1.721498 |
| C | -2.371018 | -4.143776 | -3.320073 |
| H | -1.903225 | -4.927767 | -3.922301 |
| C | -0.777860 | -4.597690 | 0.826275 |
| C | 0.429227 | -5.266991 | 1.181701 |
| C | -1.974467 | -5.361489 | 0.740040 |
| C | -1.966863 | -6.716058 | 0.972456 |
| H | -2.911500 | -4.855740 | 0.495980 |
| H | -2.900439 | -7.282235 | 0.909590 |
| C | 0.406652 | -6.670654 | 1.405916 |
| C | -0.762629 | -7.383367 | 1.301112 |
| H | 1.340771 | -7.173838 | 1.673912 |
| H | -0.768862 | -8.461939 | 1.481305 |
| C | 3.522661 | 4.424408 | -1.767826 |
| H | 3.409062 | 5.317201 | -2.411981 |
| H | 3.531070 | 4.756134 | -0.719838 |
| H | 4.506571 | 3.981763 | -1.999221 |
| C | 2.395514 | 2.858000 | -3.446935 |
| H | 3.399323 | 2.494432 | -3.727344 |
| H | 1.695177 | 2.014510 | -3.542681 |
| H | 2.114793 | 3.627880 | -4.191487 |
| Charge: | 0 |
| Multiplicity: | 1 |