| Title: | Mannich_R_initial_TS186_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490335 |
| 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_TS186_0 | |||
| C | 2.203884 | 3.225836 | -0.172324 |
| H | 2.709939 | 4.751203 | 1.241471 |
| C | 2.928739 | 3.743157 | 0.876167 |
| C | 3.524837 | 1.144874 | -0.052938 |
| C | 2.547898 | 1.924038 | -0.642985 |
| C | 2.696486 | -1.119405 | -0.625348 |
| C | 3.763170 | -0.239855 | -0.553448 |
| C | 4.135974 | -2.974036 | -1.142325 |
| C | 2.868592 | -2.512881 | -0.877417 |
| H | 4.293476 | -4.040501 | -1.330924 |
| O | 1.436209 | -0.670119 | -0.379170 |
| O | 1.861074 | 1.425702 | -1.709880 |
| P | 0.668837 | 0.322374 | -1.467334 |
| O | 0.369125 | -0.330440 | -2.760524 |
| O | -0.435604 | 0.915632 | -0.599448 |
| H | -1.381836 | -0.527906 | -0.056233 |
| H | 0.640333 | -2.850261 | 4.892275 |
| C | 0.121364 | -2.536992 | 3.982176 |
| C | -1.185089 | -1.711648 | 1.641625 |
| C | 0.315015 | -1.253819 | 3.483563 |
| C | -0.729726 | -3.418128 | 3.315178 |
| C | -1.362508 | -3.002980 | 2.148969 |
| C | -0.334012 | -0.811209 | 2.323901 |
| H | 0.974348 | -0.541317 | 3.985561 |
| H | -0.889443 | -4.433776 | 3.686076 |
| H | -2.009768 | -3.700347 | 1.613446 |
| N | -1.824400 | -1.308755 | 0.447734 |
| C | -2.991814 | -1.774143 | -0.024329 |
| H | -3.368628 | -2.665706 | 0.481395 |
| C | -3.284369 | -1.735071 | -1.471145 |
| C | -3.832714 | -1.816353 | -4.214974 |
| C | -4.078159 | -2.760355 | -2.008048 |
| C | -2.763036 | -0.755696 | -2.325036 |
| C | -3.033506 | -0.801785 | -3.689468 |
| C | -4.353001 | -2.799341 | -3.371346 |
| H | -4.455330 | -3.552129 | -1.355260 |
| H | -2.113960 | 0.034327 | -1.946078 |
| H | -2.591555 | -0.047097 | -4.344281 |
| H | -4.964597 | -3.608893 | -3.778843 |
| H | -4.038227 | -1.851489 | -5.288668 |
| O | -0.165226 | 0.475984 | 1.986192 |
| H | -0.287542 | 0.680642 | 1.018714 |
| C | 1.708099 | -3.434987 | -0.746680 |
| C | -4.658439 | -0.695684 | 0.829806 |
| C | -4.004315 | 0.531363 | 0.681988 |
| O | -3.093905 | 0.946136 | 1.510865 |
| Si | -3.136368 | 1.828402 | 3.009063 |
| C | -4.875972 | 2.522825 | 3.076353 |
| C | -1.845800 | 3.154351 | 2.836147 |
| C | -2.790837 | 0.680574 | 4.436309 |
| O | -4.184963 | 1.226998 | -0.416985 |
| C | -3.357880 | 2.361237 | -0.694321 |
| H | -5.010661 | 3.137158 | 3.984925 |
| H | -5.632671 | 1.718394 | 3.103921 |
| H | -5.092360 | 3.165903 | 2.204555 |
| H | -1.816729 | 3.786553 | 3.741902 |
| H | -2.062022 | 3.798860 | 1.968882 |
| H | -0.856692 | 2.687371 | 2.693625 |
| H | -2.569826 | 1.286991 | 5.334085 |
| H | -1.912520 | 0.042834 | 4.238848 |
| H | -3.649283 | 0.030643 | 4.672802 |
| H | -3.623540 | 3.199431 | -0.028687 |
| H | -3.593248 | 2.636129 | -1.731046 |
| H | -2.290285 | 2.103433 | -0.598047 |
| C | 1.024015 | 3.938248 | -0.726893 |
| C | 0.112632 | 4.527786 | 0.161436 |
| C | -1.059231 | 5.116805 | -0.295341 |
| C | -1.317457 | 5.116319 | -1.661227 |
| C | -0.414713 | 4.582514 | -2.576039 |
| C | 0.752982 | 3.995506 | -2.103350 |
| H | 0.302299 | 4.480492 | 1.236262 |
| H | -1.783781 | 5.556677 | 0.391256 |
| N | -2.591877 | 5.666232 | -2.142383 |
| H | -0.641145 | 4.616114 | -3.642445 |
| H | 1.452233 | 3.553298 | -2.813474 |
| C | 0.527083 | -3.239093 | -1.478851 |
| C | -0.577694 | -4.052185 | -1.260370 |
| C | -0.482673 | -5.081299 | -0.328765 |
| C | 0.692242 | -5.339899 | 0.368330 |
| C | 1.781731 | -4.501643 | 0.160515 |
| H | 0.458782 | -2.425524 | -2.207078 |
| H | -1.509395 | -3.884057 | -1.803277 |
| N | -1.672634 | -5.876326 | -0.020832 |
| H | 0.729920 | -6.157890 | 1.088904 |
| H | 2.695327 | -4.652170 | 0.741812 |
| O | -3.434405 | 5.938479 | -1.310320 |
| O | -2.734711 | 5.800481 | -3.337050 |
| O | -2.758861 | -5.377518 | -0.260101 |
| O | -1.517398 | -6.968669 | 0.476057 |
| C | 3.937481 | 2.990117 | 1.529380 |
| C | 4.213037 | 1.660119 | 1.097403 |
| C | 4.637883 | 3.524712 | 2.645983 |
| C | 5.549088 | 2.764995 | 3.336256 |
| H | 4.425578 | 4.553178 | 2.954031 |
| H | 6.078821 | 3.183546 | 4.196494 |
| C | 5.137101 | 0.888793 | 1.857100 |
| H | 5.324835 | -0.149125 | 1.578029 |
| C | 5.786186 | 1.426324 | 2.942731 |
| H | 6.489032 | 0.810634 | 3.511091 |
| C | 5.064262 | -0.709151 | -0.932447 |
| C | 5.246682 | -2.092528 | -1.220225 |
| C | 6.183259 | 0.159850 | -1.060746 |
| C | 7.416757 | -0.323875 | -1.425842 |
| H | 6.051167 | 1.228305 | -0.875999 |
| H | 8.260758 | 0.364401 | -1.526070 |
| C | 6.537298 | -2.564934 | -1.584626 |
| C | 7.602342 | -1.703600 | -1.682034 |
| H | 6.664641 | -3.630963 | -1.796651 |
| H | 8.589423 | -2.077053 | -1.968432 |
| C | -5.862748 | -0.968796 | -0.036918 |
| H | -6.768492 | -0.520607 | 0.414902 |
| H | -5.747381 | -0.562071 | -1.051720 |
| H | -6.041723 | -2.054000 | -0.119101 |
| C | -4.680055 | -1.328316 | 2.203396 |
| H | -4.975796 | -2.388920 | 2.126477 |
| H | -3.697644 | -1.292551 | 2.697947 |
| H | -5.420971 | -0.838276 | 2.864262 |
| Charge: | 0 |
| Multiplicity: | 1 |