| Title: | Mannich_S_initial_TS26_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489936 |
| 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_TS26_0 | |||
| C | -2.650759 | 2.884858 | -0.478389 |
| H | -3.094874 | 4.251260 | -2.060775 |
| C | -3.374004 | 3.317272 | -1.563399 |
| C | -4.060647 | 0.860993 | -0.345333 |
| C | -3.054304 | 1.668434 | 0.151628 |
| C | -3.189463 | -1.331373 | 0.403946 |
| C | -4.274426 | -0.480271 | 0.274292 |
| C | -4.563458 | -3.157067 | 1.165694 |
| C | -3.320421 | -2.686441 | 0.828612 |
| H | -4.686391 | -4.197583 | 1.481008 |
| O | -1.936460 | -0.907629 | 0.072397 |
| O | -2.372553 | 1.253681 | 1.257780 |
| P | -1.142685 | 0.178087 | 1.047747 |
| O | -0.768662 | -0.357168 | 2.378432 |
| O | -0.110030 | 0.783298 | 0.124687 |
| H | 1.518543 | 1.278089 | 0.062513 |
| H | 3.686028 | 1.893420 | -5.378988 |
| C | 3.446502 | 1.777054 | -4.318325 |
| C | 2.803196 | 1.445138 | -1.598149 |
| C | 2.164441 | 1.406536 | -3.935500 |
| C | 4.409351 | 2.029718 | -3.340305 |
| C | 4.075250 | 1.875699 | -2.000542 |
| C | 1.807492 | 1.248967 | -2.586852 |
| H | 1.378781 | 1.229120 | -4.674315 |
| H | 5.411937 | 2.368375 | -3.613685 |
| H | 4.818402 | 2.128192 | -1.242097 |
| N | 2.510676 | 1.263171 | -0.225139 |
| C | 3.425854 | 1.003555 | 0.723730 |
| H | 4.458576 | 1.039245 | 0.374246 |
| C | 3.231942 | 1.505502 | 2.098527 |
| C | 2.964154 | 2.529101 | 4.690836 |
| C | 4.347048 | 2.007692 | 2.783302 |
| C | 1.980002 | 1.525088 | 2.725207 |
| C | 1.852027 | 2.024567 | 4.016646 |
| C | 4.212557 | 2.522781 | 4.069963 |
| H | 5.324402 | 2.026783 | 2.292020 |
| H | 1.100319 | 1.109822 | 2.233015 |
| H | 0.868680 | 2.009406 | 4.494184 |
| H | 5.085789 | 2.932189 | 4.584593 |
| H | 2.858188 | 2.931928 | 5.702012 |
| O | 0.533542 | 0.912155 | -2.356969 |
| H | 0.248790 | 0.851533 | -1.400956 |
| C | -2.073402 | -3.503872 | 0.835083 |
| C | 3.690356 | -1.124553 | 1.218203 |
| C | 3.102068 | -1.514000 | 0.010928 |
| O | 3.724845 | -1.553795 | -1.126061 |
| Si | 4.746331 | -2.549078 | -2.103461 |
| C | 6.067767 | -1.379610 | -2.705597 |
| C | 3.670471 | -3.157915 | -3.501782 |
| C | 5.376002 | -3.937914 | -1.029827 |
| O | 1.804251 | -1.680098 | -0.014502 |
| C | 1.128276 | -1.991549 | -1.230650 |
| H | 5.604027 | -0.509315 | -3.203703 |
| H | 6.733669 | -1.881015 | -3.430799 |
| H | 6.691489 | -1.005028 | -1.875193 |
| H | 3.107215 | -2.321854 | -3.953102 |
| H | 2.954726 | -3.923228 | -3.154759 |
| H | 4.292445 | -3.614673 | -4.292885 |
| H | 4.543281 | -4.490819 | -0.559133 |
| H | 5.942671 | -4.657404 | -1.648957 |
| H | 6.047798 | -3.573253 | -0.234756 |
| H | 1.402732 | -3.005560 | -1.561166 |
| H | 1.365472 | -1.258810 | -2.012467 |
| H | 0.059095 | -1.945342 | -0.986693 |
| C | -1.375194 | 3.528689 | -0.063257 |
| C | -0.373208 | 3.710163 | -1.027698 |
| C | 0.913364 | 4.087412 | -0.659902 |
| C | 1.182262 | 4.305894 | 0.686800 |
| C | 0.188639 | 4.219205 | 1.657475 |
| C | -1.087804 | 3.823611 | 1.276682 |
| H | -0.579302 | 3.462138 | -2.071603 |
| H | 1.714223 | 4.166970 | -1.396518 |
| N | 2.560857 | 4.588285 | 1.105416 |
| H | 0.436836 | 4.419678 | 2.700209 |
| H | -1.860022 | 3.696990 | 2.037516 |
| C | -1.111863 | -3.296164 | 1.831024 |
| C | 0.154853 | -3.854217 | 1.714930 |
| C | 0.446037 | -4.625696 | 0.594955 |
| C | -0.516371 | -4.922321 | -0.367658 |
| C | -1.782030 | -4.361554 | -0.234616 |
| H | -1.319439 | -2.607395 | 2.651216 |
| H | 0.931161 | -3.636749 | 2.447579 |
| N | 1.837012 | -5.016097 | 0.353807 |
| H | -0.254659 | -5.537422 | -1.229474 |
| H | -2.536455 | -4.536597 | -1.006339 |
| O | 2.736259 | 5.011642 | 2.226502 |
| O | 3.448449 | 4.366095 | 0.305666 |
| O | 2.119225 | -5.454417 | -0.746356 |
| O | 2.645970 | -4.839974 | 1.240426 |
| C | -4.445839 | 2.553618 | -2.096457 |
| C | -4.765031 | 1.287391 | -1.522501 |
| C | -5.157189 | 3.002435 | -3.243083 |
| C | -6.122484 | 2.220209 | -3.827004 |
| H | -4.909055 | 3.982614 | -3.661742 |
| H | -6.660417 | 2.573991 | -4.710916 |
| C | -5.741780 | 0.485500 | -2.177413 |
| C | -6.403025 | 0.940211 | -3.293429 |
| H | -5.964091 | -0.510328 | -1.790964 |
| H | -7.148738 | 0.302590 | -3.776718 |
| C | -5.553354 | -0.944748 | 0.729562 |
| C | -5.696637 | -2.297650 | 1.157341 |
| C | -6.690053 | -0.091932 | 0.801057 |
| C | -7.904732 | -0.564455 | 1.236572 |
| H | -6.585463 | 0.956522 | 0.513047 |
| H | -8.762197 | 0.112311 | 1.289476 |
| C | -6.969617 | -2.760276 | 1.589679 |
| C | -8.053102 | -1.917271 | 1.625319 |
| H | -7.068030 | -3.803152 | 1.906521 |
| H | -9.025694 | -2.283453 | 1.965646 |
| C | 2.920036 | -1.426133 | 2.483328 |
| H | 1.845412 | -1.204187 | 2.389580 |
| H | 3.035413 | -2.498248 | 2.733766 |
| H | 3.320464 | -0.841018 | 3.326909 |
| C | 5.191598 | -1.186003 | 1.349370 |
| H | 5.517891 | -2.185599 | 1.692749 |
| H | 5.713600 | -0.958564 | 0.405364 |
| H | 5.530725 | -0.461011 | 2.110577 |
| Charge: | 0 |
| Multiplicity: | 1 |