| Title: | Mannich_S_second_TS195 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490235 |
| 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_second_TS195 | |||
| C | -3.484528 | 2.696997 | 0.651838 |
| H | -4.503824 | 4.530386 | 0.236736 |
| C | -4.554495 | 3.437292 | 0.210520 |
| C | -4.692151 | 0.616799 | 0.099545 |
| C | -3.586465 | 1.272183 | 0.616315 |
| C | -3.560060 | -1.488207 | -0.517279 |
| C | -4.660346 | -0.874189 | 0.058565 |
| C | -4.368823 | -3.685508 | 0.039099 |
| C | -3.371102 | -2.903125 | -0.491663 |
| H | -4.253340 | -4.773856 | 0.056004 |
| O | -2.586618 | -0.722356 | -1.079920 |
| O | -2.529638 | 0.539963 | 1.061249 |
| P | -1.457811 | -0.034264 | -0.075661 |
| O | -0.604236 | -1.052911 | 0.587173 |
| O | -0.899372 | 1.126290 | -0.854755 |
| H | 3.587338 | 1.764912 | 0.126443 |
| H | 1.019897 | 3.802007 | -4.595033 |
| C | 1.662108 | 3.402438 | -3.804888 |
| C | 3.281262 | 2.348558 | -1.814967 |
| C | 1.082775 | 2.940514 | -2.623516 |
| C | 3.045507 | 3.364582 | -3.986848 |
| C | 3.858381 | 2.838443 | -2.982719 |
| C | 1.892346 | 2.422511 | -1.608070 |
| H | -0.000316 | 2.936087 | -2.479677 |
| H | 3.494814 | 3.749672 | -4.905674 |
| H | 4.945068 | 2.813084 | -3.106840 |
| N | 4.030582 | 1.726354 | -0.790462 |
| C | 5.010733 | 0.840302 | -0.986947 |
| H | 5.368131 | 0.777491 | -2.018442 |
| C | 6.019325 | 0.606730 | 0.064877 |
| C | 7.956210 | 0.093410 | 2.026113 |
| C | 7.206131 | -0.065938 | -0.261262 |
| C | 5.827992 | 1.045055 | 1.382517 |
| C | 6.792367 | 0.787152 | 2.353512 |
| C | 8.165971 | -0.325390 | 0.711628 |
| H | 7.387177 | -0.372311 | -1.295343 |
| H | 4.939257 | 1.617264 | 1.662509 |
| H | 6.634761 | 1.141577 | 3.375624 |
| H | 9.088522 | -0.846136 | 0.440474 |
| H | 8.710448 | -0.104753 | 2.792636 |
| O | 1.440511 | 1.948970 | -0.449069 |
| H | 0.460947 | 1.659963 | -0.528707 |
| C | -2.047521 | -3.457178 | -0.877103 |
| C | 4.051186 | -1.138778 | -1.347013 |
| C | 4.033797 | -1.388612 | 0.031150 |
| O | 3.223490 | -0.720015 | 0.793349 |
| Si | 2.582835 | -1.133679 | 2.376418 |
| C | 3.986301 | -1.273085 | 3.610693 |
| C | 1.670298 | -2.735269 | 2.119590 |
| C | 1.496979 | 0.320027 | 2.756196 |
| O | 4.882528 | -2.139191 | 0.716096 |
| C | 5.418147 | -3.372305 | 0.252554 |
| H | 3.562063 | -1.505809 | 4.605375 |
| H | 4.540196 | -0.323489 | 3.698288 |
| H | 4.703803 | -2.065788 | 3.344653 |
| H | 1.291844 | -3.132216 | 3.079045 |
| H | 2.308150 | -3.508045 | 1.654781 |
| H | 0.805426 | -2.522779 | 1.464393 |
| H | 0.626046 | 0.295891 | 2.080772 |
| H | 1.134598 | 0.271103 | 3.799178 |
| H | 2.035740 | 1.273414 | 2.618850 |
| H | 5.517018 | -4.005157 | 1.146454 |
| H | 6.413733 | -3.216166 | -0.189380 |
| H | 4.735812 | -3.862503 | -0.457357 |
| C | -2.175584 | 3.304235 | 1.008365 |
| C | -1.545700 | 4.151143 | 0.085900 |
| C | -0.218117 | 4.525475 | 0.249782 |
| C | 0.475792 | 4.044549 | 1.354934 |
| C | -0.151124 | 3.294130 | 2.343962 |
| C | -1.480143 | 2.931534 | 2.166949 |
| H | -2.076185 | 4.440161 | -0.825087 |
| H | 0.306792 | 5.110101 | -0.506654 |
| N | 1.929083 | 4.220757 | 1.403810 |
| H | 0.414944 | 2.954050 | 3.210631 |
| H | -1.963473 | 2.291818 | 2.907288 |
| C | -1.359827 | -4.256806 | 0.045976 |
| C | -0.042147 | -4.633215 | -0.174169 |
| C | 0.584357 | -4.207072 | -1.341130 |
| C | -0.095193 | -3.478338 | -2.315903 |
| C | -1.410841 | -3.107074 | -2.077044 |
| H | -1.842059 | -4.521635 | 0.990078 |
| H | 0.515248 | -5.205607 | 0.567153 |
| N | 2.009076 | -4.477777 | -1.518816 |
| H | 0.416663 | -3.183951 | -3.232640 |
| H | -1.937282 | -2.496252 | -2.811701 |
| O | 2.548052 | 3.626288 | 2.268719 |
| O | 2.447077 | 4.921818 | 0.563640 |
| O | 2.529214 | -4.153311 | -2.568222 |
| O | 2.614472 | -4.993633 | -0.597773 |
| C | -5.713548 | 2.819368 | -0.329493 |
| C | -5.771941 | 1.398067 | -0.429372 |
| C | -6.793467 | 3.599430 | -0.827398 |
| C | -7.874033 | 3.006291 | -1.432227 |
| H | -6.740536 | 4.688356 | -0.730911 |
| H | -8.696213 | 3.616928 | -1.815792 |
| C | -6.889388 | 0.818057 | -1.093224 |
| C | -7.911340 | 1.598859 | -1.577905 |
| H | -6.927575 | -0.265260 | -1.224493 |
| H | -8.757607 | 1.128405 | -2.086621 |
| C | -5.661055 | -1.694314 | 0.678129 |
| C | -5.531688 | -3.113368 | 0.617464 |
| C | -6.766422 | -1.154265 | 1.394657 |
| C | -7.714328 | -1.972482 | 1.960887 |
| H | -6.855821 | -0.071559 | 1.500338 |
| H | -8.552938 | -1.531209 | 2.507013 |
| C | -6.536982 | -3.933882 | 1.200003 |
| C | -7.611061 | -3.379955 | 1.851084 |
| H | -6.430248 | -5.020962 | 1.131053 |
| H | -8.375829 | -4.020417 | 2.299299 |
| C | 4.996210 | -1.831986 | -2.300674 |
| H | 5.099655 | -1.215884 | -3.211876 |
| H | 6.003681 | -1.991176 | -1.892791 |
| H | 4.589656 | -2.806776 | -2.624303 |
| C | 2.738207 | -0.732882 | -1.977879 |
| H | 2.219117 | -1.644290 | -2.326552 |
| H | 2.072303 | -0.211514 | -1.276809 |
| H | 2.902340 | -0.097043 | -2.862854 |
| Charge: | 0 |
| Multiplicity: | 1 |