| Title: | Mannich_R_initial_TS203_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490342 |
| 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_TS203_0 | |||
| C | -3.051462 | -2.676722 | 0.108747 |
| H | -4.281915 | -4.247457 | 0.886371 |
| C | -4.154977 | -3.167104 | 0.771863 |
| C | -3.959747 | -0.398672 | 0.335195 |
| C | -2.957487 | -1.262442 | -0.065909 |
| C | -2.761293 | 1.779258 | 0.262165 |
| C | -3.880791 | 1.034178 | -0.061319 |
| C | -3.687999 | 3.751482 | -0.753936 |
| C | -2.640428 | 3.158825 | -0.085472 |
| H | -3.636107 | 4.816584 | -0.998223 |
| O | -1.744913 | 1.190459 | 0.955190 |
| O | -1.847608 | -0.744576 | -0.669367 |
| P | -0.754638 | 0.055356 | 0.278392 |
| O | 0.190771 | 0.718244 | -0.697741 |
| O | -0.235526 | -0.798951 | 1.381308 |
| H | 1.823985 | 0.219985 | -1.240738 |
| H | 4.315798 | 4.916810 | -3.751953 |
| C | 3.961128 | 3.962461 | -3.353025 |
| C | 3.090918 | 1.537367 | -2.265795 |
| C | 3.059639 | 3.954292 | -2.295547 |
| C | 4.391771 | 2.758913 | -3.915033 |
| C | 3.949106 | 1.559253 | -3.370347 |
| C | 2.584808 | 2.752067 | -1.752439 |
| H | 2.713463 | 4.887097 | -1.843523 |
| H | 5.068943 | 2.753182 | -4.772900 |
| H | 4.283617 | 0.612385 | -3.803771 |
| N | 2.780176 | 0.310350 | -1.622463 |
| C | 3.682535 | -0.656778 | -1.398155 |
| H | 4.570468 | -0.620819 | -2.034680 |
| C | 3.242723 | -2.011426 | -1.009126 |
| C | 2.525968 | -4.597284 | -0.205086 |
| C | 3.978034 | -3.122226 | -1.446844 |
| C | 2.129972 | -2.215378 | -0.183868 |
| C | 1.775897 | -3.498821 | 0.215142 |
| C | 3.619170 | -4.408618 | -1.051527 |
| H | 4.839116 | -2.978684 | -2.106654 |
| H | 1.532001 | -1.385426 | 0.194071 |
| H | 0.900482 | -3.624311 | 0.858348 |
| H | 4.191393 | -5.269380 | -1.407430 |
| H | 2.250089 | -5.608592 | 0.107186 |
| O | 1.717560 | 2.824337 | -0.736299 |
| H | 1.093133 | 2.048825 | -0.682928 |
| C | -1.421789 | 3.947115 | 0.227935 |
| C | 5.064233 | -0.099363 | 0.184555 |
| C | 4.037968 | 0.118097 | 1.109523 |
| O | 3.571870 | -0.816996 | 1.870789 |
| Si | 3.509369 | -1.551119 | 3.428220 |
| C | 1.742428 | -1.407838 | 3.996602 |
| C | 4.721971 | -0.585717 | 4.479337 |
| C | 4.062806 | -3.313293 | 3.167618 |
| O | 3.412297 | 1.268403 | 1.086874 |
| C | 2.302348 | 1.503533 | 1.951077 |
| H | 1.040742 | -1.507118 | 3.146416 |
| H | 1.547734 | -0.426054 | 4.462436 |
| H | 1.507673 | -2.186762 | 4.744275 |
| H | 5.741312 | -0.631323 | 4.056188 |
| H | 4.764156 | -1.002307 | 5.502078 |
| H | 4.432422 | 0.476671 | 4.565263 |
| H | 3.467278 | -3.794860 | 2.372950 |
| H | 3.936081 | -3.899066 | 4.096148 |
| H | 5.126225 | -3.364554 | 2.876733 |
| H | 2.657376 | 1.601907 | 2.991206 |
| H | 1.559105 | 0.694320 | 1.875050 |
| H | 1.873896 | 2.450699 | 1.604299 |
| C | -2.040677 | -3.610504 | -0.452241 |
| C | -1.704565 | -4.783748 | 0.242942 |
| C | -0.839185 | -5.723611 | -0.303682 |
| C | -0.290386 | -5.476437 | -1.557109 |
| C | -0.586641 | -4.319234 | -2.268208 |
| C | -1.459661 | -3.392154 | -1.712637 |
| H | -2.117784 | -4.959104 | 1.239380 |
| H | -0.573227 | -6.633953 | 0.234707 |
| N | 0.662952 | -6.439458 | -2.123087 |
| H | -0.128801 | -4.153565 | -3.243859 |
| H | -1.696443 | -2.484780 | -2.268764 |
| C | -0.897296 | 4.809634 | -0.745337 |
| C | 0.227562 | 5.582439 | -0.491110 |
| C | 0.837439 | 5.479738 | 0.751711 |
| C | 0.332276 | 4.652981 | 1.749793 |
| C | -0.793188 | 3.884161 | 1.481505 |
| H | -1.359563 | 4.850919 | -1.734659 |
| H | 0.648353 | 6.239747 | -1.252179 |
| N | 2.071183 | 6.233693 | 1.005761 |
| H | 0.829587 | 4.615884 | 2.719740 |
| H | -1.192863 | 3.226116 | 2.254648 |
| O | 0.979782 | -7.388763 | -1.434488 |
| O | 1.087989 | -6.226089 | -3.236644 |
| O | 2.539886 | 6.874096 | 0.087145 |
| O | 2.555495 | 6.166822 | 2.114879 |
| C | -5.152179 | -2.315788 | 1.311235 |
| C | -5.055262 | -0.911408 | 1.104085 |
| C | -6.246091 | -2.839605 | 2.053954 |
| C | -7.191681 | -2.005076 | 2.596416 |
| H | -6.315071 | -3.922736 | 2.194324 |
| H | -8.025915 | -2.416430 | 3.171407 |
| C | -6.040381 | -0.071863 | 1.694412 |
| H | -5.960426 | 1.010633 | 1.574468 |
| C | -7.077599 | -0.604663 | 2.421703 |
| H | -7.819611 | 0.059702 | 2.873432 |
| C | -4.925696 | 1.638766 | -0.838249 |
| C | -4.835129 | 3.023339 | -1.154878 |
| C | -6.042109 | 0.910092 | -1.337970 |
| C | -7.027322 | 1.534132 | -2.065067 |
| H | -6.110896 | -0.162743 | -1.150305 |
| H | -7.871972 | 0.950619 | -2.442105 |
| C | -5.877755 | 3.646061 | -1.895139 |
| C | -6.956169 | 2.921390 | -2.337417 |
| H | -5.797246 | 4.714667 | -2.116898 |
| H | -7.750666 | 3.406754 | -2.910932 |
| C | 5.757491 | 1.104045 | -0.416367 |
| H | 6.586179 | 1.429427 | 0.241476 |
| H | 6.202821 | 0.853407 | -1.394898 |
| H | 5.081326 | 1.958117 | -0.560437 |
| C | 5.940244 | -1.310704 | 0.382104 |
| H | 6.755868 | -1.092625 | 1.098586 |
| H | 5.378179 | -2.182650 | 0.747464 |
| H | 6.421068 | -1.595797 | -0.570905 |
| Charge: | 0 |
| Multiplicity: | 1 |