| Title: | Mannich_S_second_TS151 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490211 |
| 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_second_TS151 | |||
| C | -2.699808 | 3.309521 | -0.044681 |
| H | -3.165804 | 5.143481 | -1.041502 |
| C | -3.518990 | 4.145719 | -0.762706 |
| C | -4.437927 | 1.568799 | -0.058977 |
| C | -3.183893 | 2.016470 | 0.314495 |
| C | -3.976973 | -0.853135 | 0.016798 |
| C | -4.830125 | 0.189063 | 0.338570 |
| C | -5.409919 | -2.470079 | 1.081980 |
| C | -4.251694 | -2.200252 | 0.393625 |
| H | -5.641459 | -3.501075 | 1.367253 |
| O | -2.820177 | -0.597571 | -0.654976 |
| O | -2.359992 | 1.193561 | 1.018355 |
| P | -1.525176 | 0.011699 | 0.193370 |
| O | -1.000706 | -0.952247 | 1.194031 |
| O | -0.651010 | 0.661154 | -0.849877 |
| H | 4.227042 | 1.904167 | -0.423584 |
| H | 1.605444 | -0.231545 | -5.112356 |
| C | 2.222239 | 0.022241 | -4.245511 |
| C | 3.776635 | 0.669015 | -2.027068 |
| C | 1.609415 | 0.491752 | -3.087371 |
| C | 3.608525 | -0.127641 | -4.306464 |
| C | 4.382051 | 0.214583 | -3.199068 |
| C | 2.377017 | 0.803580 | -1.957778 |
| H | 0.522993 | 0.585232 | -3.013865 |
| H | 4.091293 | -0.484625 | -5.219585 |
| H | 5.472514 | 0.149743 | -3.255109 |
| N | 4.540291 | 1.051665 | -0.892814 |
| C | 5.645153 | 0.435535 | -0.467835 |
| H | 5.996399 | -0.356989 | -1.131329 |
| C | 6.685001 | 1.162612 | 0.276966 |
| C | 8.743396 | 2.466905 | 1.658609 |
| C | 8.020970 | 0.776084 | 0.096759 |
| C | 6.389413 | 2.212095 | 1.158043 |
| C | 7.415679 | 2.855964 | 1.842650 |
| C | 9.045186 | 1.425861 | 0.780998 |
| H | 8.261885 | -0.037397 | -0.594485 |
| H | 5.360372 | 2.533972 | 1.333051 |
| H | 7.170619 | 3.670290 | 2.529665 |
| H | 10.083107 | 1.118952 | 0.625807 |
| H | 9.544972 | 2.978048 | 2.199201 |
| O | 1.847954 | 1.220295 | -0.808373 |
| H | 0.843350 | 1.069431 | -0.793116 |
| C | -3.258017 | -3.260224 | 0.094097 |
| C | 5.346955 | -1.214588 | 1.080930 |
| C | 3.958586 | -1.072689 | 1.000716 |
| O | 3.240583 | -1.634796 | 0.080994 |
| Si | 2.253727 | -3.050279 | -0.175542 |
| C | 1.226431 | -2.568478 | -1.640927 |
| C | 1.317221 | -3.349134 | 1.408175 |
| C | 3.383824 | -4.487421 | -0.570611 |
| O | 3.388747 | -0.204582 | 1.803259 |
| C | 1.970848 | -0.057664 | 1.901734 |
| H | 0.657323 | -3.443472 | -1.996865 |
| H | 1.875882 | -2.226673 | -2.465424 |
| H | 0.521339 | -1.756144 | -1.394457 |
| H | 1.971947 | -3.221064 | 2.290053 |
| H | 0.954325 | -4.391929 | 1.425407 |
| H | 0.452801 | -2.663184 | 1.490060 |
| H | 3.997581 | -4.298541 | -1.468475 |
| H | 4.054336 | -4.738643 | 0.269141 |
| H | 2.756133 | -5.374858 | -0.776536 |
| H | 1.608174 | -0.670623 | 2.740537 |
| H | 1.461840 | -0.345579 | 0.977913 |
| H | 1.790713 | 1.005400 | 2.105737 |
| C | -1.289766 | 3.637565 | 0.274178 |
| C | -0.405313 | 3.954903 | -0.764301 |
| C | 0.960518 | 4.036306 | -0.532265 |
| C | 1.427012 | 3.814243 | 0.759612 |
| C | 0.564963 | 3.591136 | 1.831417 |
| C | -0.795616 | 3.503663 | 1.579736 |
| H | -0.786103 | 4.045668 | -1.784419 |
| H | 1.667201 | 4.196897 | -1.346098 |
| N | 2.858284 | 3.677227 | 0.976653 |
| H | 0.966819 | 3.442663 | 2.834209 |
| H | -1.481286 | 3.271248 | 2.396356 |
| C | -2.747172 | -4.044402 | 1.135563 |
| C | -1.758506 | -4.990213 | 0.895995 |
| C | -1.283371 | -5.142179 | -0.402650 |
| C | -1.807034 | -4.413140 | -1.468011 |
| C | -2.790223 | -3.468570 | -1.210894 |
| H | -3.094479 | -3.871767 | 2.157025 |
| H | -1.328501 | -5.581471 | 1.704856 |
| N | -0.153412 | -6.042979 | -0.644600 |
| H | -1.428171 | -4.576397 | -2.477243 |
| H | -3.186934 | -2.865629 | -2.029890 |
| O | 3.254586 | 3.455669 | 2.102559 |
| O | 3.595520 | 3.748135 | 0.007042 |
| O | 0.304447 | -6.089404 | -1.769363 |
| O | 0.290468 | -6.666827 | 0.297601 |
| C | -4.809548 | 3.731426 | -1.185203 |
| C | -5.266425 | 2.419714 | -0.863010 |
| C | -5.634551 | 4.587679 | -1.965193 |
| C | -6.850286 | 4.158667 | -2.437279 |
| H | -5.275203 | 5.595941 | -2.193372 |
| H | -7.474487 | 4.823965 | -3.040302 |
| C | -6.517257 | 1.996289 | -1.394118 |
| C | -7.286947 | 2.841729 | -2.156827 |
| H | -6.863709 | 0.979950 | -1.196242 |
| H | -8.243031 | 2.491090 | -2.555764 |
| C | -6.005334 | -0.088100 | 1.112750 |
| C | -6.307481 | -1.437422 | 1.457777 |
| C | -6.868872 | 0.935715 | 1.595332 |
| C | -7.989100 | 0.630917 | 2.330797 |
| H | -6.629573 | 1.979656 | 1.383942 |
| H | -8.634533 | 1.436479 | 2.692359 |
| C | -7.481046 | -1.723010 | 2.208463 |
| C | -8.310518 | -0.714376 | 2.631888 |
| H | -7.705222 | -2.765832 | 2.453440 |
| H | -9.208098 | -0.944466 | 3.212679 |
| C | 6.018607 | -0.801323 | 2.368507 |
| H | 5.598909 | 0.127176 | 2.780991 |
| H | 5.900155 | -1.595328 | 3.131775 |
| H | 7.100549 | -0.651786 | 2.217086 |
| C | 6.010208 | -2.344976 | 0.336701 |
| H | 6.031134 | -3.272419 | 0.940591 |
| H | 5.506998 | -2.575835 | -0.615218 |
| H | 7.063933 | -2.089614 | 0.119701 |
| Charge: | 0 |
| Multiplicity: | 1 |