| Title: | Mannich_S_initial_TS80_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489960 |
| 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_TS80_0 | |||
| C | -0.055934 | 3.639103 | 1.312600 |
| H | -0.181815 | 5.643275 | 2.044849 |
| C | 0.474525 | 4.858981 | 1.655292 |
| C | 2.166885 | 2.882290 | 0.558596 |
| C | 0.827986 | 2.647004 | 0.793717 |
| C | 3.016990 | 0.548936 | 0.260209 |
| C | 2.960086 | 1.860819 | -0.184920 |
| C | 4.579343 | -0.050690 | -1.470848 |
| C | 3.863402 | -0.424040 | -0.356940 |
| H | 5.230495 | -0.781858 | -1.959787 |
| O | 2.310089 | 0.172028 | 1.360494 |
| O | 0.310553 | 1.435005 | 0.450039 |
| P | 0.662905 | 0.119653 | 1.397977 |
| O | 0.150893 | -1.017431 | 0.517086 |
| O | 0.217454 | 0.259054 | 2.799074 |
| H | -1.702686 | -0.998880 | 0.456182 |
| H | -3.715369 | -4.061560 | 5.021679 |
| C | -3.502489 | -3.467163 | 4.128834 |
| C | -2.938872 | -1.966036 | 1.839210 |
| C | -2.287300 | -3.624421 | 3.471032 |
| C | -4.434759 | -2.540098 | 3.661732 |
| C | -4.143838 | -1.787631 | 2.527884 |
| C | -1.981071 | -2.881147 | 2.326934 |
| H | -1.535673 | -4.334825 | 3.823194 |
| H | -5.381903 | -2.387806 | 4.185241 |
| H | -4.860451 | -1.040511 | 2.173929 |
| N | -2.685062 | -1.240920 | 0.645784 |
| C | -3.616629 | -0.960359 | -0.275530 |
| H | -4.642214 | -1.187885 | 0.025403 |
| C | -3.474254 | 0.236942 | -1.132038 |
| C | -3.283539 | 2.529988 | -2.730257 |
| C | -4.614257 | 0.771640 | -1.747537 |
| C | -2.237065 | 0.866689 | -1.322108 |
| C | -2.145854 | 2.006131 | -2.115472 |
| C | -4.520704 | 1.912676 | -2.540055 |
| H | -5.591533 | 0.313897 | -1.571791 |
| H | -1.331481 | 0.493629 | -0.842486 |
| H | -1.174257 | 2.493824 | -2.234271 |
| H | -5.423079 | 2.331121 | -2.993328 |
| H | -3.210838 | 3.433784 | -3.342262 |
| O | -0.816289 | -3.128589 | 1.702932 |
| H | -0.421887 | -2.319141 | 1.275116 |
| C | 4.021372 | -1.798642 | 0.191802 |
| C | -3.754155 | -2.655048 | -1.622750 |
| C | -2.804581 | -2.121556 | -2.499673 |
| O | -1.539576 | -2.094310 | -2.226736 |
| Si | -0.025999 | -2.855999 | -2.618043 |
| C | 1.199432 | -1.460057 | -2.564357 |
| C | -0.254433 | -3.578202 | -4.333965 |
| C | 0.259337 | -4.206485 | -1.371462 |
| O | -3.235047 | -1.488879 | -3.572695 |
| C | -2.396387 | -0.654945 | -4.358148 |
| H | 1.050499 | -0.744636 | -3.391998 |
| H | 2.234393 | -1.841186 | -2.625722 |
| H | 1.090264 | -0.923701 | -1.606117 |
| H | -0.355727 | -2.799110 | -5.108757 |
| H | -1.141756 | -4.235185 | -4.381163 |
| H | 0.624238 | -4.194943 | -4.597508 |
| H | 0.111758 | -3.853815 | -0.337448 |
| H | -0.429325 | -5.053097 | -1.539022 |
| H | 1.293145 | -4.587198 | -1.461104 |
| H | -2.131330 | -1.189737 | -5.284157 |
| H | -1.491011 | -0.361479 | -3.809594 |
| H | -2.984228 | 0.242688 | -4.598297 |
| C | -1.515963 | 3.351676 | 1.357177 |
| C | -2.019415 | 2.263611 | 2.085879 |
| C | -3.353853 | 1.898526 | 1.972280 |
| C | -4.188036 | 2.643372 | 1.143223 |
| C | -3.738431 | 3.778280 | 0.477595 |
| C | -2.395714 | 4.124890 | 0.588851 |
| H | -1.349030 | 1.663382 | 2.707466 |
| H | -3.736383 | 1.026886 | 2.504730 |
| N | -5.559413 | 2.185117 | 0.908513 |
| H | -4.424719 | 4.343886 | -0.153160 |
| H | -2.010787 | 4.978117 | 0.023317 |
| C | 2.918606 | -2.616056 | 0.478015 |
| C | 3.094396 | -3.912269 | 0.948978 |
| C | 4.387243 | -4.392852 | 1.127801 |
| C | 5.503978 | -3.609076 | 0.858081 |
| C | 5.311771 | -2.313014 | 0.391921 |
| H | 1.906086 | -2.235886 | 0.333902 |
| H | 2.237958 | -4.547730 | 1.179430 |
| N | 4.581168 | -5.768865 | 1.614590 |
| H | 6.502147 | -4.016609 | 1.022186 |
| H | 6.181174 | -1.679678 | 0.195689 |
| O | -6.316402 | 2.925486 | 0.321140 |
| O | -5.856071 | 1.066842 | 1.287255 |
| O | 5.719501 | -6.146434 | 1.790888 |
| O | 3.591553 | -6.441717 | 1.803310 |
| C | 1.868920 | 5.116454 | 1.554866 |
| C | 2.732378 | 4.120588 | 1.011860 |
| C | 2.419802 | 6.351676 | 1.993003 |
| C | 3.770467 | 6.588356 | 1.917532 |
| H | 1.745970 | 7.109933 | 2.403513 |
| H | 4.183576 | 7.539934 | 2.263358 |
| C | 4.127999 | 4.389446 | 0.964240 |
| C | 4.632427 | 5.589393 | 1.405738 |
| H | 4.805588 | 3.622392 | 0.582953 |
| H | 5.710265 | 5.770691 | 1.368390 |
| C | 3.633451 | 2.208656 | -1.405287 |
| C | 4.460085 | 1.240749 | -2.042509 |
| C | 3.480985 | 3.476290 | -2.035689 |
| C | 4.137657 | 3.769786 | -3.206966 |
| H | 2.823547 | 4.222368 | -1.585745 |
| H | 3.999607 | 4.749563 | -3.673034 |
| C | 5.137271 | 1.576697 | -3.246943 |
| C | 4.986409 | 2.815966 | -3.817928 |
| H | 5.777454 | 0.823029 | -3.715882 |
| H | 5.509348 | 3.064717 | -4.745549 |
| C | -5.196964 | -2.683990 | -2.065045 |
| H | -5.862195 | -2.783813 | -1.189558 |
| H | -5.481151 | -1.779948 | -2.623940 |
| H | -5.391512 | -3.553458 | -2.720861 |
| C | -3.316036 | -3.777039 | -0.714433 |
| H | -3.297006 | -4.735379 | -1.268250 |
| H | -2.314528 | -3.608979 | -0.292547 |
| H | -4.021073 | -3.896736 | 0.124191 |
| Charge: | 0 |
| Multiplicity: | 1 |