| Title: | Mannich_S_initial_TS399_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490092 |
| 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_TS399_0 | |||
| C | -3.185159 | -2.933586 | 0.643327 |
| H | -4.311138 | -4.537934 | 1.500858 |
| C | -4.351043 | -3.565156 | 1.000561 |
| C | -4.475936 | -1.020707 | -0.232410 |
| C | -3.271607 | -1.667219 | -0.012791 |
| C | -3.590207 | 1.280452 | -0.238923 |
| C | -4.424614 | 0.345393 | -0.830298 |
| C | -4.084616 | 2.937971 | -1.910887 |
| C | -3.381851 | 2.580752 | -0.786529 |
| H | -3.946012 | 3.933919 | -2.343260 |
| O | -2.883700 | 0.941942 | 0.872727 |
| O | -2.115085 | -1.057893 | -0.379766 |
| P | -1.472121 | 0.094555 | 0.641769 |
| O | -0.473192 | 0.856505 | -0.147412 |
| O | -1.177878 | -0.534831 | 1.978567 |
| H | 3.523394 | -0.931671 | 1.884786 |
| H | 0.561504 | 3.479394 | 4.223600 |
| C | 1.237025 | 2.764886 | 3.745811 |
| C | 2.939719 | 0.962787 | 2.490859 |
| C | 0.797358 | 1.471511 | 3.481819 |
| C | 2.535611 | 3.158921 | 3.414181 |
| C | 3.387089 | 2.249072 | 2.797257 |
| C | 1.647253 | 0.548976 | 2.857972 |
| H | -0.220393 | 1.156543 | 3.722426 |
| H | 2.875189 | 4.175424 | 3.625158 |
| H | 4.406690 | 2.547955 | 2.538359 |
| N | 3.741976 | 0.056599 | 1.751439 |
| C | 4.469610 | 0.423725 | 0.685338 |
| H | 4.672631 | 1.495868 | 0.627820 |
| C | 5.557812 | -0.438966 | 0.177290 |
| C | 7.629654 | -1.972450 | -0.929912 |
| C | 6.666585 | 0.180442 | -0.416857 |
| C | 5.510950 | -1.837523 | 0.234682 |
| C | 6.540764 | -2.595272 | -0.319602 |
| C | 7.694781 | -0.579275 | -0.967970 |
| H | 6.723034 | 1.272808 | -0.445026 |
| H | 4.675637 | -2.351844 | 0.714767 |
| H | 6.491940 | -3.686459 | -0.264704 |
| H | 8.557137 | -0.080817 | -1.420097 |
| H | 8.437545 | -2.572332 | -1.358662 |
| O | 1.281720 | -0.703345 | 2.562990 |
| H | 0.274545 | -0.732519 | 2.389856 |
| C | -2.325322 | 3.438772 | -0.187194 |
| C | 3.026571 | 0.585833 | -0.908570 |
| C | 3.962314 | 0.545598 | -1.941010 |
| O | 4.393228 | -0.533211 | -2.526348 |
| Si | 3.839802 | -1.773848 | -3.592506 |
| C | 5.359070 | -2.090986 | -4.630427 |
| C | 2.414054 | -1.032404 | -4.544523 |
| C | 3.351365 | -3.305551 | -2.642974 |
| O | 4.576686 | 1.668527 | -2.283219 |
| C | 5.516964 | 1.656004 | -3.343921 |
| H | 5.183344 | -2.903980 | -5.357234 |
| H | 6.202501 | -2.389056 | -3.982023 |
| H | 5.662479 | -1.190985 | -5.192914 |
| H | 1.585894 | -0.759868 | -3.866302 |
| H | 2.018921 | -1.755786 | -5.280340 |
| H | 2.718874 | -0.125306 | -5.095832 |
| H | 2.326140 | -3.236703 | -2.244747 |
| H | 3.394766 | -4.180734 | -3.317100 |
| H | 4.039615 | -3.493366 | -1.800860 |
| H | 6.322626 | 0.929664 | -3.154630 |
| H | 5.923898 | 2.675084 | -3.388916 |
| H | 5.019510 | 1.416704 | -4.299265 |
| C | -1.834438 | -3.392867 | 1.058683 |
| C | -1.570714 | -3.585285 | 2.420404 |
| C | -0.266700 | -3.709317 | 2.884573 |
| C | 0.772732 | -3.637424 | 1.964656 |
| C | 0.539366 | -3.541999 | 0.595885 |
| C | -0.768359 | -3.436598 | 0.147858 |
| H | -2.392978 | -3.531317 | 3.137991 |
| H | -0.044185 | -3.781016 | 3.949647 |
| N | 2.146167 | -3.567069 | 2.454522 |
| H | 1.381729 | -3.507425 | -0.094565 |
| H | -0.963220 | -3.309074 | -0.918193 |
| C | -1.222379 | 3.808693 | -0.965675 |
| C | -0.141512 | 4.474523 | -0.401212 |
| C | -0.182968 | 4.783220 | 0.953523 |
| C | -1.284946 | 4.471126 | 1.744780 |
| C | -2.349738 | 3.790214 | 1.168879 |
| H | -1.185115 | 3.508171 | -2.015486 |
| H | 0.742964 | 4.727482 | -0.986388 |
| N | 0.978063 | 5.431539 | 1.572207 |
| H | -1.288146 | 4.743922 | 2.800245 |
| H | -3.200826 | 3.497763 | 1.787278 |
| O | 3.010312 | -3.231300 | 1.657113 |
| O | 2.362777 | -3.828359 | 3.611600 |
| O | 0.853341 | 5.856253 | 2.702379 |
| O | 2.001801 | 5.499010 | 0.924522 |
| C | -5.617047 | -2.958170 | 0.782051 |
| C | -5.685504 | -1.655869 | 0.202707 |
| C | -6.816376 | -3.603257 | 1.191773 |
| C | -8.033252 | -2.979277 | 1.067997 |
| H | -6.749596 | -4.607068 | 1.622881 |
| H | -8.947947 | -3.483915 | 1.391542 |
| C | -6.958323 | -1.024162 | 0.122093 |
| C | -8.098744 | -1.667990 | 0.539297 |
| H | -7.023761 | -0.007819 | -0.271728 |
| H | -9.064382 | -1.159214 | 0.468571 |
| C | -5.108473 | 0.703650 | -2.039064 |
| C | -4.962226 | 2.025465 | -2.555333 |
| C | -5.895917 | -0.221282 | -2.781571 |
| C | -6.542900 | 0.159109 | -3.933048 |
| H | -5.979657 | -1.251682 | -2.430469 |
| H | -7.141347 | -0.571865 | -4.484377 |
| C | -5.655147 | 2.392695 | -3.741675 |
| C | -6.435682 | 1.485569 | -4.415001 |
| H | -5.544671 | 3.415120 | -4.116433 |
| H | -6.961107 | 1.779271 | -5.328120 |
| C | 2.368389 | 1.919875 | -0.612443 |
| H | 1.762227 | 1.858196 | 0.300757 |
| H | 3.092821 | 2.744867 | -0.520788 |
| H | 1.656981 | 2.167387 | -1.419662 |
| C | 2.204103 | -0.651563 | -0.667995 |
| H | 1.370324 | -0.725804 | -1.388532 |
| H | 2.819195 | -1.563832 | -0.712699 |
| H | 1.732141 | -0.609434 | 0.324672 |
| Charge: | 0 |
| Multiplicity: | 1 |