| Title: | Mannich_R_initial_TS487_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490441 |
| 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_TS487_0 | |||
| C | 1.761326 | 3.433610 | 0.153485 |
| H | 2.025611 | 5.028149 | 1.555693 |
| C | 2.421888 | 4.083819 | 1.170349 |
| C | 3.494116 | 1.675042 | 0.170195 |
| C | 2.335836 | 2.226398 | -0.346890 |
| C | 3.148895 | -0.688076 | -0.493429 |
| C | 4.002461 | 0.398891 | -0.408712 |
| C | 4.886930 | -2.114572 | -1.352794 |
| C | 3.580119 | -1.962651 | -0.962422 |
| H | 5.236393 | -3.089849 | -1.705070 |
| O | 1.853911 | -0.568760 | -0.082166 |
| O | 1.700037 | 1.580162 | -1.364480 |
| P | 0.758244 | 0.275160 | -1.005764 |
| O | 0.430129 | -0.420552 | -2.271177 |
| O | -0.300749 | 0.692715 | -0.000306 |
| H | -1.282114 | 0.101865 | 1.309371 |
| H | -6.015238 | 3.362468 | 2.468874 |
| C | -5.211556 | 2.630976 | 2.348111 |
| C | -3.149698 | 0.773482 | 2.000485 |
| C | -4.406517 | 2.682421 | 1.214862 |
| C | -4.982164 | 1.665002 | 3.328380 |
| C | -3.944343 | 0.754884 | 3.152542 |
| C | -3.364803 | 1.765412 | 1.018444 |
| H | -4.570781 | 3.445005 | 0.449099 |
| H | -5.591470 | 1.630543 | 4.234944 |
| H | -3.731191 | 0.017680 | 3.931532 |
| N | -2.127391 | -0.189518 | 1.829764 |
| C | -2.249530 | -1.477521 | 2.166585 |
| H | -3.181633 | -1.742220 | 2.673677 |
| C | -1.063778 | -2.258132 | 2.560387 |
| C | 1.150518 | -3.708421 | 3.477833 |
| C | -1.240455 | -3.428251 | 3.314484 |
| C | 0.237459 | -1.818963 | 2.279317 |
| C | 1.333813 | -2.539949 | 2.738182 |
| C | -0.140527 | -4.152788 | 3.765062 |
| H | -2.250116 | -3.765690 | 3.562831 |
| H | 0.417417 | -0.910013 | 1.704076 |
| H | 2.338401 | -2.173701 | 2.512163 |
| H | -0.292967 | -5.062155 | 4.352348 |
| H | 2.015612 | -4.271885 | 3.839746 |
| O | -2.679395 | 1.846735 | -0.125095 |
| H | -1.792673 | 1.389195 | -0.137543 |
| C | 2.594609 | -3.080191 | -1.016819 |
| C | -2.848094 | -2.692408 | 0.339930 |
| C | -3.935136 | -1.838368 | 0.196040 |
| O | -3.882552 | -0.728394 | -0.475554 |
| Si | -4.151976 | -0.266613 | -2.139250 |
| C | -2.629885 | 0.436533 | -2.932371 |
| C | -5.507889 | 1.015284 | -2.070330 |
| C | -4.701991 | -1.873015 | -2.935250 |
| O | -5.042301 | -2.078985 | 0.889611 |
| C | -6.092581 | -1.124041 | 0.876588 |
| H | -2.805054 | 0.467949 | -4.024729 |
| H | -1.702048 | -0.135680 | -2.756975 |
| H | -2.463194 | 1.470862 | -2.588412 |
| H | -5.680541 | 1.424698 | -3.082225 |
| H | -5.194280 | 1.855170 | -1.427009 |
| H | -6.467666 | 0.624191 | -1.693170 |
| H | -4.978289 | -1.706934 | -3.991965 |
| H | -5.579456 | -2.308798 | -2.424281 |
| H | -3.889565 | -2.621486 | -2.917021 |
| H | -6.599698 | -1.121054 | -0.102246 |
| H | -5.716384 | -0.113838 | 1.106180 |
| H | -6.797964 | -1.450763 | 1.652290 |
| C | 0.453950 | 3.920392 | -0.358319 |
| C | -0.513263 | 4.380550 | 0.547683 |
| C | -1.771806 | 4.780027 | 0.115815 |
| C | -2.067268 | 4.694635 | -1.239079 |
| C | -1.123439 | 4.274418 | -2.170174 |
| C | 0.137356 | 3.899038 | -1.726225 |
| H | -0.293376 | 4.381382 | 1.618361 |
| H | -2.536997 | 5.105833 | 0.820799 |
| N | -3.428656 | 4.991089 | -1.695446 |
| H | -1.388512 | 4.229014 | -3.226927 |
| H | 0.877276 | 3.558114 | -2.450543 |
| C | 1.703284 | -3.174147 | -2.093097 |
| C | 0.717150 | -4.152056 | -2.106379 |
| C | 0.618046 | -5.020326 | -1.023461 |
| C | 1.515811 | -4.980324 | 0.037489 |
| C | 2.514258 | -4.011541 | 0.024073 |
| H | 1.743756 | -2.435747 | -2.894931 |
| H | -0.002743 | -4.215485 | -2.922388 |
| N | -0.519703 | -5.946986 | -0.955109 |
| H | 1.405590 | -5.677201 | 0.868828 |
| H | 3.219093 | -3.950067 | 0.856795 |
| O | -4.229768 | 5.388707 | -0.871633 |
| O | -3.686228 | 4.809490 | -2.865392 |
| O | -1.364063 | -5.868184 | -1.823515 |
| O | -0.566268 | -6.719390 | -0.021075 |
| C | 3.596602 | 3.551830 | 1.762002 |
| C | 4.124938 | 2.316131 | 1.288306 |
| C | 4.229893 | 4.212296 | 2.850876 |
| C | 5.321686 | 3.659333 | 3.472847 |
| H | 3.820972 | 5.167878 | 3.193361 |
| H | 5.797955 | 4.173102 | 4.312482 |
| C | 5.238491 | 1.755515 | 1.974724 |
| H | 5.630905 | 0.787954 | 1.656211 |
| C | 5.819766 | 2.408871 | 3.035112 |
| H | 6.672847 | 1.955623 | 3.547941 |
| C | 5.340106 | 0.260679 | -0.910080 |
| C | 5.787755 | -1.016060 | -1.358030 |
| C | 6.238435 | 1.360238 | -1.011359 |
| C | 7.515787 | 1.190660 | -1.488746 |
| H | 5.899923 | 2.354799 | -0.713947 |
| H | 8.184825 | 2.052633 | -1.562614 |
| C | 7.119280 | -1.162976 | -1.834732 |
| C | 7.970029 | -0.087024 | -1.894499 |
| H | 7.450716 | -2.151775 | -2.166436 |
| H | 8.990335 | -0.210161 | -2.268205 |
| C | -3.075849 | -4.101104 | 0.822925 |
| H | -2.134756 | -4.543625 | 1.188930 |
| H | -3.832022 | -4.161954 | 1.622069 |
| H | -3.416845 | -4.737340 | -0.015518 |
| C | -1.666037 | -2.463444 | -0.555628 |
| H | -1.783651 | -2.986499 | -1.522521 |
| H | -1.505029 | -1.397691 | -0.763508 |
| H | -0.746245 | -2.855292 | -0.089097 |
| Charge: | 0 |
| Multiplicity: | 1 |