| Title: | Mannich_S_initial_TS40_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489944 |
| 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_initial_TS40_0 | |||
| C | 2.515357 | -2.765470 | 0.613231 |
| H | 3.183466 | -4.714222 | 0.036675 |
| C | 3.420235 | -3.646259 | 0.067415 |
| C | 4.058431 | -0.900439 | 0.141301 |
| C | 2.870326 | -1.385206 | 0.660645 |
| C | 3.330628 | 1.415536 | -0.299970 |
| C | 4.302157 | 0.569030 | 0.204248 |
| C | 4.552168 | 3.376664 | 0.359296 |
| C | 3.417963 | 2.834265 | -0.197477 |
| H | 4.651028 | 4.464072 | 0.434174 |
| O | 2.212049 | 0.880320 | -0.869919 |
| O | 1.974308 | -0.505155 | 1.195557 |
| P | 1.021225 | 0.333894 | 0.135997 |
| O | 0.346890 | 1.428457 | 0.877996 |
| O | 0.241229 | -0.665575 | -0.688868 |
| H | -1.273070 | -1.477909 | -0.547808 |
| H | -2.125113 | -4.945983 | -5.209673 |
| C | -2.124890 | -4.327945 | -4.307278 |
| C | -2.116307 | -2.715998 | -2.020706 |
| C | -1.246484 | -3.256870 | -4.208659 |
| C | -2.989114 | -4.623410 | -3.250099 |
| C | -2.969169 | -3.823588 | -2.114347 |
| C | -1.213731 | -2.434035 | -3.071509 |
| H | -0.553531 | -3.012396 | -5.017497 |
| H | -3.665166 | -5.480550 | -3.302044 |
| H | -3.609281 | -4.067868 | -1.262254 |
| N | -2.167396 | -1.889859 | -0.868874 |
| C | -3.299582 | -1.505091 | -0.269178 |
| H | -4.195046 | -2.061531 | -0.558216 |
| C | -3.261793 | -1.080381 | 1.148129 |
| C | -3.233204 | -0.365920 | 3.854722 |
| C | -4.264054 | -1.540093 | 2.011313 |
| C | -2.257625 | -0.245886 | 1.648403 |
| C | -2.241797 | 0.106692 | 2.993507 |
| C | -4.244225 | -1.190882 | 3.360385 |
| H | -5.041148 | -2.211885 | 1.635095 |
| H | -1.479736 | 0.161233 | 1.001410 |
| H | -1.437094 | 0.753179 | 3.354103 |
| H | -5.011623 | -1.585411 | 4.031660 |
| H | -3.215534 | -0.098654 | 4.915344 |
| O | -0.364209 | -1.401768 | -3.089273 |
| H | -0.079798 | -1.075862 | -2.189543 |
| C | 2.248258 | 3.670941 | -0.569263 |
| C | -3.965379 | 0.206954 | -1.404842 |
| C | -4.776733 | 0.726558 | -0.391503 |
| O | -4.427176 | 1.615622 | 0.479499 |
| Si | -3.948913 | 3.290684 | 0.584466 |
| C | -4.136498 | 4.020137 | -1.122293 |
| C | -2.250669 | 3.383095 | 1.323552 |
| C | -5.217601 | 4.006087 | 1.759231 |
| O | -5.963903 | 0.168555 | -0.203254 |
| C | -6.771755 | 0.605054 | 0.879372 |
| H | -3.351506 | 3.688388 | -1.819731 |
| H | -4.066988 | 5.121248 | -1.058576 |
| H | -5.118468 | 3.767014 | -1.561260 |
| H | -1.943341 | 4.445310 | 1.319151 |
| H | -1.464591 | 2.796971 | 0.813367 |
| H | -2.276330 | 3.042388 | 2.373260 |
| H | -4.960125 | 5.054020 | 1.997526 |
| H | -6.234081 | 4.001085 | 1.328012 |
| H | -5.238587 | 3.439924 | 2.707319 |
| H | -7.079299 | 1.653981 | 0.736513 |
| H | -6.236318 | 0.501904 | 1.835866 |
| H | -7.656161 | -0.045800 | 0.865675 |
| C | 1.169952 | -3.214143 | 1.057729 |
| C | 0.413465 | -4.043818 | 0.217500 |
| C | -0.873230 | -4.435915 | 0.566766 |
| C | -1.398195 | -3.995443 | 1.775810 |
| C | -0.665803 | -3.195701 | 2.648138 |
| C | 0.614235 | -2.801795 | 2.279312 |
| H | 0.820123 | -4.348746 | -0.750213 |
| H | -1.474724 | -5.052282 | -0.101971 |
| N | -2.775598 | -4.345645 | 2.125000 |
| H | -1.114160 | -2.868129 | 3.587237 |
| H | 1.185096 | -2.148562 | 2.940765 |
| C | 1.737367 | 4.575124 | 0.371660 |
| C | 0.584987 | 5.304744 | 0.111237 |
| C | -0.053551 | 5.125072 | -1.110939 |
| C | 0.445952 | 4.261181 | -2.082346 |
| C | 1.595197 | 3.532957 | -1.802711 |
| H | 2.225077 | 4.669198 | 1.344950 |
| H | 0.165763 | 5.989264 | 0.849293 |
| N | -1.304283 | 5.841857 | -1.371928 |
| H | -0.075013 | 4.156479 | -3.034791 |
| H | 1.979556 | 2.830814 | -2.544356 |
| O | -3.096810 | -4.296285 | 3.290938 |
| O | -3.527996 | -4.651675 | 1.217995 |
| O | -1.746946 | 5.821924 | -2.500089 |
| O | -1.841601 | 6.404408 | -0.436262 |
| C | 4.647902 | -3.206107 | -0.491492 |
| C | 4.961388 | -1.815881 | -0.491656 |
| C | 5.549118 | -4.125855 | -1.095546 |
| C | 6.698759 | -3.689178 | -1.705617 |
| H | 5.301309 | -5.191611 | -1.076374 |
| H | 7.382034 | -4.404354 | -2.171962 |
| C | 6.144572 | -1.393459 | -1.160242 |
| C | 6.989221 | -2.304244 | -1.748090 |
| H | 6.376842 | -0.327826 | -1.211966 |
| H | 7.890813 | -1.954938 | -2.259206 |
| C | 5.449550 | 1.141012 | 0.846605 |
| C | 5.588523 | 2.559524 | 0.880949 |
| C | 6.444127 | 0.353913 | 1.492730 |
| C | 7.536348 | 0.939410 | 2.086680 |
| H | 6.331009 | -0.731480 | 1.521301 |
| H | 8.285810 | 0.312540 | 2.578072 |
| C | 6.737306 | 3.135328 | 1.490773 |
| C | 7.696300 | 2.345896 | 2.075212 |
| H | 6.836529 | 4.225193 | 1.496503 |
| H | 8.573478 | 2.799289 | 2.545142 |
| C | -4.642967 | -0.496952 | -2.563793 |
| H | -5.497559 | -1.112964 | -2.244766 |
| H | -5.015971 | 0.244290 | -3.295713 |
| H | -3.925138 | -1.144540 | -3.091831 |
| C | -2.680868 | 0.910209 | -1.751262 |
| H | -2.844978 | 1.666102 | -2.540544 |
| H | -2.202628 | 1.399341 | -0.888226 |
| H | -1.953260 | 0.189040 | -2.156845 |
| Charge: | 0 |
| Multiplicity: | 1 |