| Title: | Mannich_S_second_TS40 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490155 |
| 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_TS40 | |||
| C | 2.519813 | -2.765741 | 0.612878 |
| H | 3.189493 | -4.713086 | 0.033535 |
| C | 3.425093 | -3.644882 | 0.065190 |
| C | 4.059579 | -0.898050 | 0.140942 |
| C | 2.872960 | -1.385009 | 0.661524 |
| C | 3.327672 | 1.417370 | -0.296708 |
| C | 4.301276 | 0.571734 | 0.205056 |
| C | 4.547267 | 3.379777 | 0.361853 |
| C | 3.412874 | 2.836037 | -0.193100 |
| H | 4.644809 | 4.467280 | 0.437024 |
| O | 2.208760 | 0.881238 | -0.865132 |
| O | 1.976594 | -0.507035 | 1.199146 |
| P | 1.020642 | 0.332933 | 0.142981 |
| O | 0.347010 | 1.425750 | 0.887992 |
| O | 0.239082 | -0.665244 | -0.681914 |
| H | -1.274294 | -1.478251 | -0.545098 |
| H | -2.111348 | -4.947679 | -5.208693 |
| C | -2.114105 | -4.329524 | -4.306385 |
| C | -2.112865 | -2.717237 | -2.019900 |
| C | -1.236356 | -3.258151 | -4.205142 |
| C | -2.981557 | -4.624988 | -3.251862 |
| C | -2.965242 | -3.824908 | -2.116264 |
| C | -1.207162 | -2.435198 | -3.067981 |
| H | -0.540998 | -3.013539 | -5.011858 |
| H | -3.657289 | -5.482245 | -3.305761 |
| H | -3.608164 | -4.068749 | -1.266241 |
| N | -2.167301 | -1.891819 | -0.867796 |
| C | -3.301117 | -1.508278 | -0.270461 |
| H | -4.195571 | -2.065253 | -0.561588 |
| C | -3.266331 | -1.084325 | 1.147099 |
| C | -3.240578 | -0.374621 | 3.854985 |
| C | -4.270796 | -1.543665 | 2.007952 |
| C | -2.261605 | -0.252241 | 1.650286 |
| C | -2.247081 | 0.097767 | 2.996101 |
| C | -4.252413 | -1.196781 | 3.357645 |
| H | -5.048394 | -2.213645 | 1.629580 |
| H | -1.481643 | 0.153966 | 1.005265 |
| H | -1.441625 | 0.741963 | 3.359107 |
| H | -5.021449 | -1.591161 | 4.027121 |
| H | -3.223843 | -0.109500 | 4.916162 |
| O | -0.357670 | -1.402896 | -3.083380 |
| H | -0.075881 | -1.076739 | -2.182828 |
| C | 2.241672 | 3.671199 | -0.563588 |
| C | -3.965570 | 0.203610 | -1.408184 |
| C | -4.778265 | 0.724211 | -0.396454 |
| O | -4.430007 | 1.614067 | 0.474300 |
| Si | -3.948879 | 3.288350 | 0.578835 |
| C | -4.126774 | 4.017228 | -1.129233 |
| C | -2.254464 | 3.375564 | 1.327060 |
| C | -5.221282 | 4.008599 | 1.746696 |
| O | -5.966023 | 0.166822 | -0.209901 |
| C | -6.776618 | 0.605107 | 0.869900 |
| H | -4.061434 | 5.118580 | -1.064993 |
| H | -5.104514 | 3.760754 | -1.575707 |
| H | -3.335434 | 3.688568 | -1.821003 |
| H | -1.950812 | 4.438695 | 1.341936 |
| H | -1.463831 | 2.800342 | 0.811630 |
| H | -2.284432 | 3.017463 | 2.370873 |
| H | -5.246559 | 3.445900 | 2.696734 |
| H | -4.963572 | 5.057132 | 1.982134 |
| H | -6.236123 | 4.003371 | 1.311539 |
| H | -6.244473 | 0.501688 | 1.828183 |
| H | -7.661871 | -0.044582 | 0.853692 |
| H | -7.082365 | 1.654373 | 0.725633 |
| C | 1.175158 | -3.215971 | 1.058146 |
| C | 0.416177 | -4.040967 | 0.215741 |
| C | -0.870799 | -4.432125 | 0.565245 |
| C | -1.393382 | -3.995714 | 1.776825 |
| C | -0.658111 | -3.201097 | 2.651458 |
| C | 0.622091 | -2.808052 | 2.282370 |
| H | 0.820814 | -4.342399 | -0.753931 |
| H | -1.474325 | -5.043694 | -0.106055 |
| N | -2.771202 | -4.344484 | 2.126362 |
| H | -1.104217 | -2.876231 | 3.592533 |
| H | 1.195105 | -2.158670 | 2.945763 |
| C | 1.728778 | 4.573264 | 0.378209 |
| C | 0.576513 | 5.302890 | 0.117122 |
| C | -0.059826 | 5.125451 | -1.106555 |
| C | 0.441159 | 4.262715 | -2.078331 |
| C | 1.590091 | 3.534268 | -1.797900 |
| H | 2.215084 | 4.665972 | 1.352339 |
| H | 0.156044 | 5.986003 | 0.855766 |
| N | -1.309171 | 5.844303 | -1.369012 |
| H | -0.077808 | 4.159063 | -3.031943 |
| H | 1.975832 | 2.833175 | -2.539860 |
| O | -3.091753 | -4.295540 | 3.292485 |
| O | -3.524335 | -4.649501 | 1.219647 |
| O | -1.748988 | 5.827557 | -2.498344 |
| O | -1.848133 | 6.405457 | -0.433490 |
| C | 4.651561 | -3.202476 | -0.494662 |
| C | 4.962711 | -1.811723 | -0.494383 |
| C | 5.553735 | -4.120294 | -1.100164 |
| C | 6.701825 | -3.681257 | -1.711513 |
| H | 5.308008 | -5.186537 | -1.081004 |
| H | 7.385906 | -4.395067 | -2.178765 |
| C | 6.143945 | -1.386815 | -1.164823 |
| C | 6.989494 | -2.295747 | -1.754197 |
| H | 6.373721 | -0.320654 | -1.216713 |
| H | 7.889632 | -1.944577 | -2.266590 |
| C | 5.448932 | 1.145011 | 0.845861 |
| C | 5.585865 | 2.563744 | 0.880728 |
| C | 6.445968 | 0.359199 | 1.489756 |
| C | 7.538701 | 0.946100 | 2.081411 |
| H | 6.334285 | -0.726318 | 1.518894 |
| H | 8.290064 | 0.320149 | 2.571068 |
| C | 6.735208 | 3.141008 | 1.488058 |
| C | 7.696752 | 2.352801 | 2.069881 |
| H | 6.832846 | 4.231013 | 1.493872 |
| H | 8.574427 | 2.807286 | 2.537827 |
| C | -4.642036 | -0.500330 | -2.567830 |
| H | -3.923620 | -1.147051 | -3.096123 |
| H | -5.496384 | -1.117135 | -2.249637 |
| H | -5.015301 | 0.241039 | -3.299529 |
| C | -2.680786 | 0.907097 | -1.753359 |
| H | -1.953599 | 0.187413 | -2.162219 |
| H | -2.845526 | 1.665842 | -2.539743 |
| H | -2.201556 | 1.393238 | -0.889123 |
| Charge: | 0 |
| Multiplicity: | 1 |