| Title: | Mannich_S_initial_TS53_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489948 |
| 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_TS53_0 | |||
| C | 3.678135 | -1.689869 | -1.051524 |
| H | 5.435634 | -2.537302 | -1.922167 |
| C | 4.968771 | -1.633573 | -1.518503 |
| C | 3.785563 | 0.693930 | -0.440206 |
| C | 3.094198 | -0.504321 | -0.516037 |
| C | 1.913318 | 2.294098 | -0.202056 |
| C | 3.159454 | 1.876592 | 0.220244 |
| C | 1.859990 | 4.113905 | 1.353308 |
| C | 1.228082 | 3.414577 | 0.352428 |
| H | 1.373939 | 4.991848 | 1.789636 |
| O | 1.269236 | 1.551472 | -1.154545 |
| O | 1.836146 | -0.615761 | -0.002235 |
| P | 0.526019 | 0.209162 | -0.574267 |
| O | -0.333408 | 0.500172 | 0.608343 |
| O | -0.071304 | -0.502273 | -1.765349 |
| H | -1.890732 | -0.615498 | -1.299443 |
| H | -5.401735 | 2.898498 | -4.435745 |
| C | -4.899348 | 2.188553 | -3.774804 |
| C | -3.559845 | 0.396019 | -2.064087 |
| C | -3.547728 | 1.928090 | -3.938067 |
| C | -5.600265 | 1.550956 | -2.752085 |
| C | -4.928717 | 0.663027 | -1.922597 |
| C | -2.843297 | 1.051804 | -3.096939 |
| H | -2.971209 | 2.408257 | -4.732770 |
| H | -6.661811 | 1.749414 | -2.589406 |
| H | -5.490710 | 0.177946 | -1.126394 |
| N | -2.913030 | -0.539044 | -1.216024 |
| C | -3.526939 | -1.371630 | -0.364462 |
| H | -4.595469 | -1.509407 | -0.542702 |
| C | -2.826104 | -2.603468 | 0.070234 |
| C | -1.563382 | -5.001082 | 0.797768 |
| C | -3.543423 | -3.808549 | 0.093160 |
| C | -1.475996 | -2.610647 | 0.442970 |
| C | -0.851097 | -3.800965 | 0.803948 |
| C | -2.913917 | -5.000421 | 0.445596 |
| H | -4.601251 | -3.816322 | -0.186797 |
| H | -0.929532 | -1.670307 | 0.500758 |
| H | 0.205734 | -3.783950 | 1.085480 |
| H | -3.477456 | -5.937139 | 0.434563 |
| H | -1.066145 | -5.938895 | 1.063498 |
| O | -1.542881 | 0.920971 | -3.368314 |
| H | -1.004081 | 0.336318 | -2.773342 |
| C | -0.150867 | 3.747075 | -0.093638 |
| C | -4.083132 | -0.255740 | 1.467065 |
| C | -3.410384 | -1.088484 | 2.371779 |
| O | -2.180441 | -0.955849 | 2.723926 |
| Si | -0.951807 | -0.277097 | 3.740027 |
| C | -1.531452 | -0.636749 | 5.491114 |
| C | -0.796909 | 1.555912 | 3.472372 |
| C | 0.577159 | -1.243242 | 3.309697 |
| O | -4.059691 | -2.149463 | 2.816405 |
| C | -3.374608 | -3.157347 | 3.544029 |
| H | -2.563176 | -0.278914 | 5.660968 |
| H | -0.879283 | -0.110534 | 6.212170 |
| H | -1.491237 | -1.712643 | 5.734419 |
| H | -1.720798 | 2.099680 | 3.734303 |
| H | -0.545362 | 1.731451 | 2.414006 |
| H | 0.023629 | 1.944725 | 4.103989 |
| H | 1.397850 | -0.979990 | 4.001646 |
| H | 0.396660 | -2.329470 | 3.391686 |
| H | 0.904786 | -1.009530 | 2.283140 |
| H | -4.065370 | -4.009566 | 3.588720 |
| H | -3.149393 | -2.808487 | 4.564462 |
| H | -2.447909 | -3.454756 | 3.029272 |
| C | 2.901209 | -2.959455 | -1.084610 |
| C | 1.721282 | -3.053070 | -1.835999 |
| C | 0.997381 | -4.238306 | -1.871189 |
| C | 1.455428 | -5.327006 | -1.136374 |
| C | 2.623957 | -5.268515 | -0.384100 |
| C | 3.348718 | -4.080092 | -0.371847 |
| H | 1.342013 | -2.180984 | -2.372408 |
| H | 0.069677 | -4.317087 | -2.438682 |
| N | 0.649466 | -6.554829 | -1.107519 |
| H | 2.945645 | -6.140516 | 0.186430 |
| H | 4.265945 | -4.011292 | 0.219566 |
| C | -1.143123 | 4.008804 | 0.862123 |
| C | -2.461030 | 4.235281 | 0.484602 |
| C | -2.774455 | 4.238346 | -0.869241 |
| C | -1.806642 | 4.036894 | -1.846665 |
| C | -0.500719 | 3.771970 | -1.452343 |
| H | -0.888298 | 3.990382 | 1.923967 |
| H | -3.246585 | 4.394291 | 1.224454 |
| N | -4.167220 | 4.456620 | -1.274426 |
| H | -2.086299 | 4.061633 | -2.899702 |
| H | 0.251530 | 3.567304 | -2.215099 |
| O | 0.951986 | -7.406807 | -0.296084 |
| O | -0.281041 | -6.638431 | -1.877744 |
| O | -4.366868 | 4.899008 | -2.383533 |
| O | -5.034498 | 4.186113 | -0.468159 |
| C | 5.694322 | -0.414000 | -1.546660 |
| C | 5.091990 | 0.769872 | -1.031842 |
| C | 6.998504 | -0.349596 | -2.109418 |
| C | 7.675023 | 0.842523 | -2.186308 |
| H | 7.449600 | -1.269885 | -2.492900 |
| H | 8.675471 | 0.882419 | -2.625867 |
| C | 5.809408 | 1.993364 | -1.151898 |
| C | 7.063948 | 2.027719 | -1.711933 |
| H | 5.348880 | 2.919762 | -0.803118 |
| H | 7.591469 | 2.981764 | -1.798670 |
| C | 3.774918 | 2.567515 | 1.317847 |
| C | 3.122843 | 3.711768 | 1.863679 |
| C | 4.990490 | 2.135963 | 1.918077 |
| C | 5.545876 | 2.826219 | 2.969095 |
| H | 5.482979 | 1.237738 | 1.540756 |
| H | 6.479350 | 2.472486 | 3.415830 |
| C | 3.730885 | 4.414111 | 2.940524 |
| C | 4.918774 | 3.987096 | 3.480808 |
| H | 3.226575 | 5.299685 | 3.339373 |
| H | 5.375047 | 4.532773 | 4.311403 |
| C | -5.595894 | -0.378688 | 1.486431 |
| H | -5.942452 | -1.394957 | 1.230371 |
| H | -6.002808 | -0.149892 | 2.488713 |
| H | -6.052716 | 0.337388 | 0.786745 |
| C | -3.485157 | 1.107727 | 1.216406 |
| H | -3.532962 | 1.734672 | 2.127495 |
| H | -2.429762 | 1.039587 | 0.902865 |
| H | -4.045820 | 1.643799 | 0.435078 |
| Charge: | 0 |
| Multiplicity: | 1 |