| Title: | Mannich_S_initial_TS481_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490128 |
| 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_TS481_1 | |||
| C | 0.033465 | 3.564948 | 1.188132 |
| H | -0.057396 | 5.659038 | 1.604355 |
| C | 0.584823 | 4.813583 | 1.338781 |
| C | 2.232057 | 2.657640 | 0.565218 |
| C | 0.884790 | 2.479812 | 0.828410 |
| C | 2.995047 | 0.292700 | 0.588216 |
| C | 3.010953 | 1.533803 | -0.024009 |
| C | 4.427455 | -0.656334 | -1.091937 |
| C | 3.702028 | -0.832317 | 0.064260 |
| H | 5.008712 | -1.489695 | -1.497602 |
| O | 2.289508 | 0.130270 | 1.738788 |
| O | 0.314182 | 1.259990 | 0.669559 |
| P | 0.644486 | -0.003153 | 1.699980 |
| O | 0.253221 | -1.206788 | 0.854522 |
| O | 0.119304 | 0.213993 | 3.062867 |
| H | -1.370974 | -0.869742 | 0.047986 |
| H | -5.607069 | -2.427788 | 3.713673 |
| C | -4.945169 | -2.044086 | 2.932626 |
| C | -3.230738 | -1.075845 | 0.936372 |
| C | -3.692032 | -2.614562 | 2.745035 |
| C | -5.347228 | -0.975290 | 2.130331 |
| C | -4.487460 | -0.499821 | 1.147859 |
| C | -2.815030 | -2.147346 | 1.758522 |
| H | -3.345838 | -3.445426 | 3.364310 |
| H | -6.318659 | -0.496524 | 2.273800 |
| H | -4.819624 | 0.326248 | 0.516364 |
| N | -2.360611 | -0.621212 | -0.081542 |
| C | -2.680152 | 0.152339 | -1.131827 |
| H | -3.604811 | 0.729471 | -1.032464 |
| C | -1.585881 | 0.863798 | -1.838694 |
| C | 0.418864 | 2.245653 | -3.227832 |
| C | -1.842973 | 2.123494 | -2.393632 |
| C | -0.304836 | 0.312103 | -1.972996 |
| C | 0.685856 | 0.995272 | -2.669334 |
| C | -0.847238 | 2.813298 | -3.082235 |
| H | -2.832414 | 2.573683 | -2.272962 |
| H | -0.057794 | -0.646735 | -1.514357 |
| H | 1.682064 | 0.555316 | -2.761588 |
| H | -1.059866 | 3.801062 | -3.500594 |
| H | 1.208093 | 2.781158 | -3.762307 |
| O | -1.648267 | -2.796049 | 1.601318 |
| H | -0.867361 | -2.205109 | 1.392049 |
| C | 3.642608 | -2.162529 | 0.724038 |
| C | -3.649123 | -0.935856 | -2.640968 |
| C | -2.565683 | -1.816376 | -2.840895 |
| O | -2.411267 | -2.782263 | -1.999564 |
| Si | -1.266042 | -4.117284 | -1.955660 |
| C | -1.385834 | -4.950750 | -3.630229 |
| C | -1.940163 | -5.179707 | -0.592830 |
| C | 0.436251 | -3.449736 | -1.613505 |
| O | -1.562973 | -1.729781 | -3.695024 |
| C | -1.498781 | -0.917155 | -4.856740 |
| H | -0.982632 | -4.318919 | -4.439274 |
| H | -2.432164 | -5.207554 | -3.873901 |
| H | -0.809159 | -5.893699 | -3.616931 |
| H | -2.983922 | -5.477898 | -0.793510 |
| H | -1.901704 | -4.625845 | 0.362009 |
| H | -1.334023 | -6.097839 | -0.489054 |
| H | 0.817643 | -2.850711 | -2.458182 |
| H | 0.471875 | -2.832983 | -0.696664 |
| H | 1.119726 | -4.305493 | -1.463645 |
| H | -2.422567 | -1.002146 | -5.448022 |
| H | -0.654315 | -1.315141 | -5.435813 |
| H | -1.290716 | 0.129796 | -4.589209 |
| C | -1.428290 | 3.334239 | 1.334579 |
| C | -1.926804 | 2.467391 | 2.317257 |
| C | -3.295249 | 2.254226 | 2.437309 |
| C | -4.152124 | 2.883278 | 1.539613 |
| C | -3.687917 | 3.742748 | 0.549164 |
| C | -2.319867 | 3.980096 | 0.467645 |
| H | -1.237904 | 1.927602 | 2.973623 |
| H | -3.696624 | 1.579851 | 3.194997 |
| N | -5.586431 | 2.591949 | 1.603794 |
| H | -4.393592 | 4.210231 | -0.139583 |
| H | -1.928639 | 4.651735 | -0.301444 |
| C | 3.729668 | -2.310469 | 2.117246 |
| C | 3.688032 | -3.570208 | 2.703374 |
| C | 3.555034 | -4.689245 | 1.887832 |
| C | 3.469878 | -4.579854 | 0.504826 |
| C | 3.515008 | -3.314216 | -0.066176 |
| H | 3.825382 | -1.429567 | 2.752710 |
| H | 3.754103 | -3.694630 | 3.784726 |
| N | 3.498910 | -6.025995 | 2.501453 |
| H | 3.358138 | -5.479288 | -0.101807 |
| H | 3.419022 | -3.214776 | -1.150014 |
| O | -6.227261 | 2.716460 | 0.576797 |
| O | -6.043776 | 2.223877 | 2.662054 |
| O | 3.338731 | -6.974892 | 1.763182 |
| O | 3.617639 | -6.097661 | 3.704382 |
| C | 1.983552 | 5.024888 | 1.211981 |
| C | 2.823208 | 3.935759 | 0.840994 |
| C | 2.561720 | 6.298794 | 1.464930 |
| C | 3.919350 | 6.486943 | 1.379694 |
| H | 1.903010 | 7.127391 | 1.742750 |
| H | 4.354297 | 7.469397 | 1.583165 |
| C | 4.227406 | 4.158236 | 0.784059 |
| C | 4.759722 | 5.397908 | 1.046409 |
| H | 4.889569 | 3.324311 | 0.540918 |
| H | 5.843117 | 5.541805 | 1.005689 |
| C | 3.708869 | 1.683672 | -1.270184 |
| C | 4.440594 | 0.578096 | -1.789690 |
| C | 3.658801 | 2.874940 | -2.048438 |
| C | 4.328558 | 2.971375 | -3.244935 |
| H | 3.064815 | 3.719120 | -1.695456 |
| H | 4.270719 | 3.898020 | -3.823390 |
| C | 5.138706 | 0.712675 | -3.021978 |
| C | 5.089679 | 1.883730 | -3.736553 |
| H | 5.709136 | -0.142869 | -3.396668 |
| H | 5.626578 | 1.975993 | -4.684708 |
| C | -4.088559 | 0.112863 | -3.642217 |
| H | -3.276382 | 0.701345 | -4.083927 |
| H | -4.684558 | -0.337824 | -4.457296 |
| H | -4.755446 | 0.827231 | -3.127432 |
| C | -4.839031 | -1.557845 | -1.926008 |
| H | -5.439484 | -2.147112 | -2.645246 |
| H | -4.544902 | -2.219365 | -1.101198 |
| H | -5.498295 | -0.772963 | -1.522185 |
| Charge: | 0 |
| Multiplicity: | 1 |