| Title: | Mannich_R_initial_TS204_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490343 |
| 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_R_initial_TS204_0 | |||
| C | 3.144920 | 2.665930 | 0.597679 |
| H | 4.203097 | 4.332733 | 1.423528 |
| C | 4.208483 | 3.254728 | 1.234871 |
| C | 4.259596 | 0.462212 | 0.743252 |
| C | 3.196226 | 1.261263 | 0.368229 |
| C | 3.051581 | -1.700955 | 0.731311 |
| C | 4.187156 | -0.986356 | 0.386280 |
| C | 3.764520 | -3.639445 | -0.501388 |
| C | 2.794092 | -3.016914 | 0.244708 |
| H | 3.589534 | -4.650686 | -0.881429 |
| O | 2.099351 | -1.121153 | 1.517241 |
| O | 2.096960 | 0.684155 | -0.194848 |
| P | 1.049893 | -0.023505 | 0.872591 |
| O | 0.044620 | -0.718339 | -0.024246 |
| O | 0.587939 | 0.880132 | 1.953125 |
| H | -1.022578 | 0.386352 | -0.887969 |
| H | 0.238535 | 0.474402 | -6.622002 |
| C | -0.138933 | 0.535841 | -5.597346 |
| C | -1.095778 | 0.658424 | -2.968595 |
| C | 0.255467 | -0.412625 | -4.661535 |
| C | -0.997909 | 1.570337 | -5.223103 |
| C | -1.456613 | 1.630177 | -3.911656 |
| C | -0.204492 | -0.376049 | -3.337451 |
| H | 0.934291 | -1.226165 | -4.929044 |
| H | -1.295530 | 2.339332 | -5.940392 |
| H | -2.091458 | 2.462353 | -3.593058 |
| N | -1.618744 | 0.741558 | -1.654463 |
| C | -2.884386 | 1.084003 | -1.379199 |
| H | -3.477865 | 1.368663 | -2.252719 |
| C | -3.218928 | 1.812886 | -0.138385 |
| C | -3.937248 | 3.195539 | 2.191266 |
| C | -4.430762 | 2.514822 | -0.071429 |
| C | -2.356802 | 1.838370 | 0.963494 |
| C | -2.720952 | 2.518028 | 2.123318 |
| C | -4.787175 | 3.202686 | 1.083779 |
| H | -5.087286 | 2.547235 | -0.945259 |
| H | -1.381966 | 1.344497 | 0.958166 |
| H | -2.023954 | 2.522254 | 2.965920 |
| H | -5.724291 | 3.765224 | 1.112989 |
| H | -4.213204 | 3.744229 | 3.096290 |
| O | 0.190262 | -1.362220 | -2.524688 |
| H | 0.152601 | -1.146120 | -1.548814 |
| C | 1.426920 | -3.581253 | 0.407767 |
| C | -4.025971 | -0.783527 | -1.290878 |
| C | -3.866473 | -0.917949 | 0.091941 |
| O | -4.721086 | -0.450581 | 0.955057 |
| Si | -6.111628 | -1.074572 | 1.768711 |
| C | -7.509648 | 0.078191 | 1.318499 |
| C | -5.701636 | -0.962238 | 3.586170 |
| C | -6.337797 | -2.822938 | 1.157852 |
| O | -2.741010 | -1.404075 | 0.553879 |
| C | -2.429326 | -1.336435 | 1.945368 |
| H | -7.798384 | -0.020692 | 0.258320 |
| H | -7.208194 | 1.125687 | 1.497681 |
| H | -8.402836 | -0.130341 | 1.934632 |
| H | -4.895595 | -1.661999 | 3.865258 |
| H | -6.586548 | -1.202570 | 4.202539 |
| H | -5.375096 | 0.061250 | 3.843053 |
| H | -6.570941 | -2.843745 | 0.078636 |
| H | -7.173195 | -3.312749 | 1.690431 |
| H | -5.432530 | -3.436760 | 1.319501 |
| H | -2.876711 | -2.202433 | 2.458427 |
| H | -2.788267 | -0.394819 | 2.382400 |
| H | -1.335542 | -1.379346 | 1.991998 |
| C | 1.900123 | 3.373931 | 0.193456 |
| C | 1.121896 | 4.045194 | 1.143918 |
| C | -0.128847 | 4.554456 | 0.808274 |
| C | -0.599684 | 4.371532 | -0.487718 |
| C | 0.166379 | 3.745394 | -1.465978 |
| C | 1.418865 | 3.258414 | -1.119427 |
| H | 1.472813 | 4.108651 | 2.176645 |
| H | -0.762866 | 5.044812 | 1.547536 |
| N | -1.961146 | 4.806074 | -0.821981 |
| H | -0.224022 | 3.623107 | -2.476457 |
| H | 2.014040 | 2.736739 | -1.871793 |
| C | 0.669738 | -3.831650 | -0.743733 |
| C | -0.676841 | -4.163648 | -0.655533 |
| C | -1.254850 | -4.266138 | 0.604302 |
| C | -0.510746 | -4.095445 | 1.770768 |
| C | 0.828810 | -3.745531 | 1.665140 |
| H | 1.114988 | -3.669055 | -1.727530 |
| H | -1.285964 | -4.291844 | -1.550379 |
| N | -2.699440 | -4.485668 | 0.705416 |
| H | -0.992039 | -4.202871 | 2.743237 |
| H | 1.411416 | -3.560380 | 2.569867 |
| O | -2.557077 | 5.480242 | -0.012079 |
| O | -2.420341 | 4.456828 | -1.893094 |
| O | -3.332399 | -4.633770 | -0.316864 |
| O | -3.198198 | -4.483474 | 1.817444 |
| C | 5.315254 | 2.482218 | 1.685578 |
| C | 5.339015 | 1.072705 | 1.462000 |
| C | 6.390698 | 3.090213 | 2.389537 |
| C | 7.431462 | 2.339141 | 2.878560 |
| H | 6.368465 | 4.173231 | 2.545331 |
| H | 8.249421 | 2.819339 | 3.422861 |
| C | 6.417712 | 0.320597 | 2.003710 |
| H | 6.425609 | -0.763959 | 1.872685 |
| C | 7.435906 | 0.936288 | 2.691705 |
| H | 8.252917 | 0.336703 | 3.102962 |
| C | 5.171307 | -1.622891 | -0.443189 |
| C | 4.974156 | -2.978722 | -0.840734 |
| C | 6.323861 | -0.945726 | -0.933496 |
| C | 7.251455 | -1.593853 | -1.713520 |
| H | 6.469005 | 0.108290 | -0.691241 |
| H | 8.127650 | -1.048842 | -2.076056 |
| C | 5.958019 | -3.625962 | -1.637929 |
| C | 7.078947 | -2.955132 | -2.059538 |
| H | 5.796633 | -4.670465 | -1.921884 |
| H | 7.827272 | -3.461648 | -2.675406 |
| C | -3.190950 | -1.668410 | -2.181384 |
| H | -3.612017 | -2.690654 | -2.204284 |
| H | -3.178485 | -1.280570 | -3.213693 |
| H | -2.152088 | -1.746868 | -1.830372 |
| C | -5.393733 | -0.407984 | -1.805503 |
| H | -6.066836 | -1.286118 | -1.844465 |
| H | -5.876355 | 0.359908 | -1.180929 |
| H | -5.320571 | -0.018315 | -2.835911 |
| Charge: | 0 |
| Multiplicity: | 1 |