| Title: | Mannich_S_initial_TS42_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489945 |
| 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_TS42_0 | |||
| C | 2.516832 | -2.764666 | 0.614209 |
| H | 3.185704 | -4.713254 | 0.038003 |
| C | 3.422079 | -3.645200 | 0.068617 |
| C | 4.059146 | -0.899046 | 0.142030 |
| C | 2.871265 | -1.384257 | 0.661469 |
| C | 3.330211 | 1.416511 | -0.299798 |
| C | 4.302197 | 0.570579 | 0.204545 |
| C | 4.551080 | 3.378440 | 0.358262 |
| C | 3.416962 | 2.835320 | -0.197943 |
| H | 4.649490 | 4.465956 | 0.432723 |
| O | 2.211734 | 0.880695 | -0.869331 |
| O | 1.974885 | -0.504583 | 1.196370 |
| P | 1.021301 | 0.334064 | 0.136932 |
| O | 0.346718 | 1.428378 | 0.879051 |
| O | 0.241537 | -0.665699 | -0.687824 |
| H | -1.272529 | -1.477969 | -0.548080 |
| H | -2.119179 | -4.946929 | -5.210016 |
| C | -2.120103 | -4.328705 | -4.307753 |
| C | -2.114336 | -2.716384 | -2.021407 |
| C | -1.242472 | -3.257044 | -4.208621 |
| C | -2.984976 | -4.624520 | -3.251226 |
| C | -2.966427 | -3.824513 | -2.115570 |
| C | -1.211166 | -2.433997 | -3.071594 |
| H | -0.549013 | -3.012281 | -5.016928 |
| H | -3.660428 | -5.482104 | -3.303575 |
| H | -3.607015 | -4.069133 | -1.263933 |
| N | -2.166559 | -1.890269 | -0.869629 |
| C | -3.299218 | -1.505968 | -0.270510 |
| H | -4.194295 | -2.062808 | -0.560091 |
| C | -3.262360 | -1.081644 | 1.146974 |
| C | -3.236090 | -0.367321 | 3.853644 |
| C | -4.265637 | -1.540963 | 2.009181 |
| C | -2.258275 | -0.247610 | 1.648256 |
| C | -2.243594 | 0.104836 | 2.993425 |
| C | -4.246992 | -1.191819 | 3.358290 |
| H | -5.042617 | -2.212423 | 1.632169 |
| H | -1.479608 | 0.159306 | 1.002033 |
| H | -1.438889 | 0.750810 | 3.354912 |
| H | -5.015227 | -1.586011 | 4.028799 |
| H | -3.219331 | -0.100178 | 4.914315 |
| O | -0.362310 | -1.401159 | -3.088846 |
| H | -0.078478 | -1.075355 | -2.188885 |
| C | 2.246743 | 3.671262 | -0.569800 |
| C | -3.964925 | 0.205989 | -1.405556 |
| C | -4.777108 | 0.725131 | -0.392594 |
| O | -4.428104 | 1.613790 | 0.479022 |
| Si | -3.951239 | 3.289123 | 0.585754 |
| C | -4.142612 | 4.020399 | -1.119800 |
| C | -2.251776 | 3.382447 | 1.322094 |
| C | -5.218290 | 4.001241 | 1.764204 |
| O | -5.964336 | 0.167041 | -0.205490 |
| C | -6.773234 | 0.603297 | 0.876466 |
| H | -3.360412 | 3.687529 | -1.819903 |
| H | -4.070456 | 5.121291 | -1.055566 |
| H | -5.126443 | 3.769645 | -1.555895 |
| H | -1.465063 | 2.801205 | 0.807315 |
| H | -2.274111 | 3.035925 | 2.369991 |
| H | -1.947437 | 4.445557 | 1.322640 |
| H | -4.962027 | 5.049292 | 2.003227 |
| H | -6.235805 | 3.995044 | 1.335418 |
| H | -5.236054 | 3.433870 | 2.711705 |
| H | -7.081779 | 1.651790 | 0.732788 |
| H | -6.238122 | 0.501342 | 1.833308 |
| H | -7.656952 | -0.048495 | 0.862743 |
| C | 1.171497 | -3.213650 | 1.058598 |
| C | 0.415165 | -4.043358 | 0.218250 |
| C | -0.871582 | -4.435419 | 0.567324 |
| C | -1.396673 | -3.995026 | 1.776340 |
| C | -0.664400 | -3.195307 | 2.648810 |
| C | 0.615639 | -2.801296 | 2.280117 |
| H | 0.821940 | -4.348223 | -0.749436 |
| H | -1.473089 | -5.051648 | -0.101538 |
| N | -2.774146 | -4.345220 | 2.125220 |
| H | -1.112902 | -2.867805 | 3.587864 |
| H | 1.186382 | -2.147727 | 2.941414 |
| C | 1.735311 | 4.575241 | 0.371067 |
| C | 0.582400 | 5.303997 | 0.110595 |
| C | -0.056137 | 5.123593 | -1.111494 |
| C | 0.443833 | 4.259818 | -2.082769 |
| C | 1.593639 | 3.532498 | -1.803111 |
| H | 2.222998 | 4.669733 | 1.344365 |
| H | 0.162690 | 5.988352 | 0.848505 |
| N | -1.307482 | 5.839357 | -1.372461 |
| H | -0.077215 | 4.154490 | -3.035094 |
| H | 1.978403 | 2.830357 | -2.544582 |
| O | -3.095754 | -4.295382 | 3.291025 |
| O | -3.526188 | -4.651726 | 1.218085 |
| O | -1.751292 | 5.817304 | -2.500141 |
| O | -1.844122 | 6.403242 | -0.437202 |
| C | 4.649636 | -3.204640 | -0.490224 |
| C | 4.962520 | -1.814270 | -0.490689 |
| C | 5.551323 | -4.124146 | -1.093937 |
| C | 6.700851 | -3.687128 | -1.703978 |
| H | 5.303974 | -5.190002 | -1.074509 |
| H | 7.384508 | -4.402133 | -2.170027 |
| C | 6.145564 | -1.391515 | -1.159308 |
| C | 6.990690 | -2.302080 | -1.746809 |
| H | 6.377345 | -0.325793 | -1.211308 |
| H | 7.892188 | -1.952518 | -2.257913 |
| C | 5.449483 | 1.143344 | 0.846425 |
| C | 5.587909 | 2.561929 | 0.879986 |
| C | 6.444499 | 0.357012 | 1.492810 |
| C | 7.536665 | 0.943266 | 2.086116 |
| H | 6.331773 | -0.728391 | 1.522156 |
| H | 8.286468 | 0.316977 | 2.577720 |
| C | 6.736650 | 3.138513 | 1.489125 |
| C | 7.696125 | 2.349785 | 2.073724 |
| H | 6.835445 | 4.228413 | 1.494187 |
| H | 8.573286 | 2.803774 | 2.543095 |
| C | -4.641481 | -0.497428 | -2.565368 |
| H | -5.496272 | -1.113731 | -2.247356 |
| H | -5.013970 | 0.244094 | -3.297319 |
| H | -3.923095 | -1.144692 | -3.093057 |
| C | -2.680471 | 0.909999 | -1.750791 |
| H | -2.844401 | 1.666604 | -2.539411 |
| H | -2.202896 | 1.398427 | -0.887069 |
| H | -1.952446 | 0.189336 | -2.156572 |
| Charge: | 0 |
| Multiplicity: | 1 |