| Title: | Mannich_S_initial_TS95_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489967 |
| 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_TS95_0 | |||
| C | 2.932513 | -2.864637 | -0.415526 |
| H | 4.064228 | -4.231619 | -1.607264 |
| C | 4.027498 | -3.233985 | -1.158920 |
| C | 3.949855 | -0.661044 | 0.000381 |
| C | 2.918637 | -1.566213 | 0.167801 |
| C | 2.694507 | 1.443887 | 0.288130 |
| C | 3.817104 | 0.697940 | 0.597531 |
| C | 3.458821 | 3.318727 | 1.577465 |
| C | 2.493578 | 2.771431 | 0.764485 |
| H | 3.341897 | 4.344457 | 1.940492 |
| O | 1.725784 | 0.893500 | -0.497022 |
| O | 1.813203 | -1.198465 | 0.884437 |
| P | 0.703901 | -0.229690 | 0.146231 |
| O | -0.187068 | 0.329466 | 1.197801 |
| O | 0.118713 | -0.934986 | -1.058833 |
| H | -1.446954 | -0.279988 | -1.535311 |
| H | -0.992728 | 3.964068 | -5.545062 |
| C | -1.259456 | 3.203987 | -4.805622 |
| C | -1.902412 | 1.251448 | -2.884841 |
| C | -0.340065 | 2.222201 | -4.460175 |
| C | -2.517521 | 3.211002 | -4.204812 |
| C | -2.820814 | 2.240634 | -3.257702 |
| C | -0.630791 | 1.224543 | -3.515863 |
| H | 0.647448 | 2.178549 | -4.926242 |
| H | -3.254462 | 3.979538 | -4.446523 |
| H | -3.799693 | 2.270087 | -2.781385 |
| N | -2.235854 | 0.262806 | -1.925383 |
| C | -3.470071 | -0.057753 | -1.514275 |
| H | -4.279972 | 0.309699 | -2.150126 |
| C | -3.699933 | -1.400739 | -0.935097 |
| C | -4.209214 | -3.962536 | 0.089718 |
| C | -4.877281 | -2.083397 | -1.272403 |
| C | -2.786979 | -2.006840 | -0.060662 |
| C | -3.052379 | -3.271855 | 0.454671 |
| C | -5.123668 | -3.361979 | -0.776232 |
| H | -5.600557 | -1.614264 | -1.946407 |
| H | -1.878233 | -1.483868 | 0.239723 |
| H | -2.346115 | -3.722321 | 1.155283 |
| H | -6.033654 | -3.892478 | -1.069915 |
| H | -4.386832 | -4.968913 | 0.479860 |
| O | 0.310963 | 0.296590 | -3.336924 |
| H | 0.254643 | -0.232493 | -2.496436 |
| C | 1.255171 | 3.512183 | 0.413304 |
| C | -4.135208 | 1.355730 | 0.035659 |
| C | -4.387859 | 0.438092 | 1.065756 |
| O | -3.506468 | 0.018041 | 1.905559 |
| Si | -2.678101 | 0.267794 | 3.414680 |
| C | -4.042704 | 0.324097 | 4.705410 |
| C | -1.746150 | 1.878200 | 3.401735 |
| C | -1.627281 | -1.256144 | 3.582076 |
| O | -5.582828 | -0.118022 | 1.104181 |
| C | -5.840973 | -1.215160 | 1.968124 |
| H | -4.811277 | 1.078458 | 4.456996 |
| H | -3.612974 | 0.606095 | 5.684276 |
| H | -4.539104 | -0.653524 | 4.832503 |
| H | -2.413283 | 2.744690 | 3.252779 |
| H | -0.977734 | 1.855874 | 2.611287 |
| H | -1.243239 | 2.001487 | 4.379400 |
| H | -2.232604 | -2.171150 | 3.456930 |
| H | -0.834114 | -1.229582 | 2.816369 |
| H | -1.152363 | -1.289705 | 4.579188 |
| H | -6.779076 | -1.658842 | 1.609722 |
| H | -5.968060 | -0.862488 | 3.003838 |
| H | -5.031442 | -1.958892 | 1.913786 |
| C | 1.759640 | -3.762092 | -0.256701 |
| C | 1.099393 | -4.250719 | -1.390514 |
| C | -0.013249 | -5.076225 | -1.268453 |
| C | -0.459617 | -5.406791 | 0.005676 |
| C | 0.179032 | -4.943561 | 1.153720 |
| C | 1.286414 | -4.117649 | 1.014626 |
| H | 1.441727 | -3.946542 | -2.382668 |
| H | -0.550677 | -5.444494 | -2.142806 |
| N | -1.668893 | -6.227214 | 0.145421 |
| H | -0.200429 | -5.225448 | 2.136585 |
| H | 1.790596 | -3.735399 | 1.904798 |
| C | 0.532520 | 4.169707 | 1.418177 |
| C | -0.645973 | 4.845491 | 1.125636 |
| C | -1.097771 | 4.858877 | -0.189006 |
| C | -0.395504 | 4.234771 | -1.216181 |
| C | 0.779520 | 3.561640 | -0.907036 |
| H | 0.878817 | 4.117066 | 2.453609 |
| H | -1.231658 | 5.334126 | 1.904732 |
| N | -2.393082 | 5.485596 | -0.483438 |
| H | -0.783191 | 4.253037 | -2.236895 |
| H | 1.323390 | 3.051063 | -1.703811 |
| O | -2.131925 | -6.361811 | 1.261967 |
| O | -2.150554 | -6.704848 | -0.857187 |
| O | -2.786675 | 5.461560 | -1.630549 |
| O | -3.008415 | 5.971696 | 0.442766 |
| C | 5.108629 | -2.341870 | -1.381972 |
| C | 5.064474 | -1.030854 | -0.824425 |
| C | 6.216610 | -2.723210 | -2.187642 |
| C | 7.228891 | -1.836780 | -2.459657 |
| H | 6.241197 | -3.737186 | -2.598409 |
| H | 8.073919 | -2.138586 | -3.084636 |
| C | 6.114129 | -0.127171 | -1.152089 |
| C | 7.166054 | -0.520076 | -1.944421 |
| H | 6.075741 | 0.896601 | -0.775445 |
| H | 7.958316 | 0.194479 | -2.184777 |
| C | 4.782370 | 1.249047 | 1.502373 |
| C | 4.605299 | 2.582076 | 1.974400 |
| C | 5.898357 | 0.507167 | 1.980776 |
| C | 6.805482 | 1.072006 | 2.844926 |
| H | 6.027176 | -0.528662 | 1.659800 |
| H | 7.653446 | 0.481020 | 3.202378 |
| C | 5.568856 | 3.143500 | 2.857084 |
| C | 6.648886 | 2.409635 | 3.281314 |
| H | 5.427582 | 4.172680 | 3.201261 |
| H | 7.381291 | 2.849833 | 3.963680 |
| C | -5.367380 | 1.981348 | -0.590880 |
| H | -6.041393 | 1.230367 | -1.037533 |
| H | -5.958824 | 2.536948 | 0.159849 |
| H | -5.083141 | 2.708571 | -1.367105 |
| C | -2.914630 | 2.224412 | 0.190635 |
| H | -3.069778 | 2.997950 | 0.966153 |
| H | -2.015433 | 1.642947 | 0.455784 |
| H | -2.707395 | 2.749813 | -0.751008 |
| Charge: | 0 |
| Multiplicity: | 1 |