| Title: | Mannich_R_second_TS127 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490506 |
| 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_second_TS127 | |||
| C | 2.156863 | -3.217425 | -0.430904 |
| H | 2.850220 | -5.063130 | -1.261364 |
| C | 3.101401 | -4.027546 | -1.011832 |
| C | 3.793297 | -1.380022 | -0.307102 |
| C | 2.526136 | -1.883102 | -0.100240 |
| C | 3.283912 | 1.062748 | -0.218526 |
| C | 4.092815 | 0.001745 | 0.159798 |
| C | 4.685526 | 2.650303 | 0.945775 |
| C | 3.575218 | 2.400705 | 0.180018 |
| H | 4.918718 | 3.678245 | 1.240030 |
| O | 2.218590 | 0.903016 | -1.047147 |
| O | 1.553703 | -1.052524 | 0.380015 |
| P | 0.905452 | -0.065616 | -0.784415 |
| O | -0.174244 | 0.717568 | -0.056200 |
| O | 0.584973 | -0.791714 | -2.033282 |
| H | -1.734269 | -0.144221 | 0.468102 |
| H | -1.824123 | 0.056130 | 6.304971 |
| C | -1.940745 | -0.091316 | 5.227757 |
| C | -2.245161 | -0.435261 | 2.462808 |
| C | -1.398799 | 0.831456 | 4.341828 |
| C | -2.612588 | -1.211990 | 4.736818 |
| C | -2.751616 | -1.379956 | 3.364007 |
| C | -1.527449 | 0.679347 | 2.954917 |
| H | -0.851871 | 1.707875 | 4.697886 |
| H | -3.023198 | -1.960930 | 5.418742 |
| H | -3.271362 | -2.264431 | 2.986304 |
| N | -2.452624 | -0.575170 | 1.067649 |
| C | -3.479678 | -1.218635 | 0.496122 |
| H | -4.049793 | -1.876024 | 1.155960 |
| C | -3.358986 | -1.697357 | -0.898199 |
| C | -3.131291 | -2.710058 | -3.500443 |
| C | -4.150852 | -2.780076 | -1.314035 |
| C | -2.455531 | -1.129428 | -1.802904 |
| C | -2.332529 | -1.643316 | -3.091443 |
| C | -4.043219 | -3.279460 | -2.607507 |
| H | -4.839920 | -3.252951 | -0.610057 |
| H | -1.809174 | -0.297838 | -1.520082 |
| H | -1.579214 | -1.211965 | -3.754085 |
| H | -4.654750 | -4.134538 | -2.907857 |
| H | -3.030500 | -3.114594 | -4.511844 |
| O | -1.002598 | 1.635515 | 2.172046 |
| H | -0.631520 | 1.293806 | 1.306425 |
| C | 2.653017 | 3.498214 | -0.216036 |
| C | -5.270834 | -0.005690 | 0.489486 |
| C | -4.681128 | 0.983529 | -0.312483 |
| O | -3.938714 | 1.871274 | 0.263500 |
| Si | -3.324834 | 3.405928 | -0.340684 |
| C | -1.943176 | 3.047315 | -1.527714 |
| C | -2.874723 | 4.239706 | 1.259813 |
| C | -4.762950 | 4.277876 | -1.166074 |
| O | -4.647437 | 1.090445 | -1.630353 |
| C | -5.486106 | 0.439524 | -2.569152 |
| H | -1.497740 | 3.997132 | -1.871056 |
| H | -2.328999 | 2.506459 | -2.409057 |
| H | -1.153763 | 2.430687 | -1.063412 |
| H | -2.105200 | 3.657234 | 1.795959 |
| H | -3.766147 | 4.307021 | 1.908732 |
| H | -2.508983 | 5.264443 | 1.073417 |
| H | -5.062110 | 3.791671 | -2.109639 |
| H | -4.458466 | 5.314541 | -1.400951 |
| H | -5.642980 | 4.331090 | -0.500611 |
| H | -5.319581 | 0.971158 | -3.516074 |
| H | -6.544707 | 0.528806 | -2.280870 |
| H | -5.196121 | -0.614777 | -2.692608 |
| C | 0.775966 | -3.679389 | -0.150807 |
| C | 0.023915 | -4.322870 | -1.142197 |
| C | -1.270000 | -4.760190 | -0.883876 |
| C | -1.815228 | -4.521253 | 0.373899 |
| C | -1.097120 | -3.879635 | 1.378902 |
| C | 0.199458 | -3.467289 | 1.111047 |
| H | 0.449708 | -4.450648 | -2.140212 |
| H | -1.869443 | -5.250495 | -1.651314 |
| N | -3.197289 | -4.916125 | 0.633573 |
| H | -1.546735 | -3.710829 | 2.357461 |
| H | 0.771075 | -2.962290 | 1.891584 |
| C | 1.415200 | 3.619437 | 0.426822 |
| C | 0.538989 | 4.637557 | 0.079185 |
| C | 0.908112 | 5.531147 | -0.920954 |
| C | 2.138357 | 5.447761 | -1.565216 |
| C | 3.008345 | 4.422785 | -1.205079 |
| H | 1.131042 | 2.907891 | 1.205495 |
| H | -0.424529 | 4.738760 | 0.574233 |
| N | -0.037692 | 6.580944 | -1.321132 |
| H | 2.394530 | 6.170685 | -2.340704 |
| H | 3.973221 | 4.326382 | -1.709713 |
| O | -3.715264 | -5.714339 | -0.114858 |
| O | -3.769920 | -4.395173 | 1.576164 |
| O | -1.179276 | 6.501932 | -0.907104 |
| O | 0.366310 | 7.461227 | -2.046566 |
| C | 4.402471 | -3.545539 | -1.317216 |
| C | 4.754409 | -2.205145 | -0.983416 |
| C | 5.352821 | -4.373974 | -1.974391 |
| C | 6.591330 | -3.891345 | -2.319051 |
| H | 5.073221 | -5.404869 | -2.212643 |
| H | 7.312170 | -4.535716 | -2.829973 |
| C | 6.035196 | -1.728534 | -1.377813 |
| H | 6.305658 | -0.691504 | -1.169598 |
| C | 6.927406 | -2.548179 | -2.027165 |
| H | 7.903772 | -2.156249 | -2.325812 |
| C | 5.185940 | 0.253201 | 1.059847 |
| C | 5.504421 | 1.593425 | 1.420756 |
| C | 5.959184 | -0.792623 | 1.640126 |
| C | 7.009571 | -0.517654 | 2.482714 |
| H | 5.705604 | -1.831168 | 1.420749 |
| H | 7.582420 | -1.341406 | 2.918008 |
| C | 6.605269 | 1.849255 | 2.283093 |
| C | 7.350622 | 0.818612 | 2.799671 |
| H | 6.839585 | 2.887278 | 2.538647 |
| H | 8.192708 | 1.024761 | 3.466174 |
| C | -6.375544 | -0.933780 | 0.034193 |
| H | -6.418152 | -1.800780 | 0.717243 |
| H | -7.359116 | -0.431984 | 0.102800 |
| H | -6.262224 | -1.332755 | -0.979546 |
| C | -5.394803 | 0.346006 | 1.961499 |
| H | -6.305586 | 0.951767 | 2.132421 |
| H | -5.494287 | -0.569790 | 2.567963 |
| H | -4.533259 | 0.913886 | 2.336452 |
| Charge: | 0 |
| Multiplicity: | 1 |