| Title: | Mannich_S_second_TS47 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490158 |
| 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_TS47 | |||
| C | -3.769708 | 2.708637 | -0.025242 |
| H | -4.890909 | 4.280151 | -0.948053 |
| C | -4.859730 | 3.216896 | -0.689745 |
| C | -4.796726 | 0.464215 | -0.047711 |
| C | -3.767995 | 1.319517 | 0.310316 |
| C | -3.499248 | -1.636841 | -0.001031 |
| C | -4.666964 | -0.971605 | 0.334654 |
| C | -4.190801 | -3.644418 | 1.134946 |
| C | -3.231057 | -2.971154 | 0.421609 |
| H | -4.002661 | -4.670812 | 1.465072 |
| O | -2.532537 | -0.993234 | -0.709218 |
| O | -2.697089 | 0.825487 | 0.980891 |
| P | -1.512211 | 0.015320 | 0.135156 |
| O | -0.682124 | -0.704577 | 1.125376 |
| O | -0.957891 | 0.932435 | -0.933322 |
| H | 3.169745 | 2.635375 | 0.541598 |
| H | 2.003982 | 1.872928 | -5.043325 |
| C | 2.383028 | 1.909291 | -4.017917 |
| C | 3.338363 | 2.001811 | -1.416370 |
| C | 1.482576 | 2.029793 | -2.962128 |
| C | 3.758606 | 1.834155 | -3.784268 |
| C | 4.236452 | 1.891324 | -2.474579 |
| C | 1.949620 | 2.072814 | -1.641490 |
| H | 0.403116 | 2.059323 | -3.130685 |
| H | 4.460507 | 1.757057 | -4.618240 |
| H | 5.312473 | 1.882473 | -2.277244 |
| N | 3.748531 | 2.043169 | -0.061466 |
| C | 4.688799 | 1.294820 | 0.476345 |
| H | 5.299337 | 0.715900 | -0.217259 |
| C | 5.235474 | 1.558101 | 1.805857 |
| C | 6.375587 | 2.019328 | 4.320811 |
| C | 6.506929 | 1.052560 | 2.116426 |
| C | 4.542914 | 2.309732 | 2.769227 |
| C | 5.112210 | 2.531433 | 4.018606 |
| C | 7.075469 | 1.282961 | 3.365070 |
| H | 7.057200 | 0.476884 | 1.367033 |
| H | 3.553797 | 2.723202 | 2.558203 |
| H | 4.563496 | 3.114029 | 4.763047 |
| H | 8.068354 | 0.886435 | 3.592807 |
| H | 6.817914 | 2.200008 | 5.304462 |
| O | 1.175313 | 2.158402 | -0.575846 |
| H | 0.250773 | 1.702124 | -0.710830 |
| C | -1.871855 | -3.523156 | 0.174183 |
| C | 3.569652 | -0.809924 | 1.216264 |
| C | 3.258669 | -1.187166 | -0.075184 |
| O | 3.971151 | -1.973910 | -0.839826 |
| Si | 5.397544 | -2.544912 | -1.569424 |
| C | 5.961023 | -4.059173 | -0.643648 |
| C | 6.685327 | -1.177473 | -1.517975 |
| C | 4.906997 | -2.905053 | -3.332346 |
| O | 2.115423 | -0.774797 | -0.588243 |
| C | 1.766172 | -1.110738 | -1.917587 |
| H | 6.300374 | -3.815703 | 0.377717 |
| H | 6.794911 | -4.549657 | -1.177829 |
| H | 5.123791 | -4.771900 | -0.559627 |
| H | 6.983725 | -0.919311 | -0.487230 |
| H | 6.325949 | -0.266867 | -2.028268 |
| H | 7.595674 | -1.513567 | -2.047768 |
| H | 4.542679 | -1.991034 | -3.834287 |
| H | 5.763130 | -3.296585 | -3.910697 |
| H | 4.102106 | -3.659357 | -3.352681 |
| H | 2.464418 | -0.643222 | -2.633031 |
| H | 0.755205 | -0.705363 | -2.057046 |
| H | 1.772661 | -2.203132 | -2.057548 |
| C | -2.533330 | 3.492754 | 0.225039 |
| C | -1.933839 | 4.184759 | -0.836496 |
| C | -0.649291 | 4.699647 | -0.717681 |
| C | 0.034667 | 4.506655 | 0.477869 |
| C | -0.566768 | 3.912224 | 1.582022 |
| C | -1.860584 | 3.427288 | 1.455091 |
| H | -2.444732 | 4.234851 | -1.801489 |
| H | -0.140786 | 5.162702 | -1.564127 |
| N | 1.469580 | 4.769624 | 0.506078 |
| H | -0.003686 | 3.780586 | 2.506208 |
| H | -2.324452 | 2.917307 | 2.300030 |
| C | -1.007353 | -3.703912 | 1.259413 |
| C | 0.314667 | -4.079857 | 1.061564 |
| C | 0.760199 | -4.284772 | -0.240019 |
| C | -0.085910 | -4.150595 | -1.339656 |
| C | -1.400999 | -3.760196 | -1.123630 |
| H | -1.360776 | -3.477817 | 2.267309 |
| H | 1.007534 | -4.180745 | 1.896907 |
| N | 2.167105 | -4.623440 | -0.459959 |
| H | 0.294078 | -4.334236 | -2.345121 |
| H | -2.068896 | -3.610537 | -1.974999 |
| O | 2.119773 | 4.285945 | 1.422098 |
| O | 1.958459 | 5.407198 | -0.396646 |
| O | 2.553985 | -4.737105 | -1.608001 |
| O | 2.878074 | -4.766631 | 0.512512 |
| C | -5.937968 | 2.384553 | -1.091580 |
| C | -5.894489 | 0.987622 | -0.806678 |
| C | -7.038075 | 2.914228 | -1.820859 |
| C | -8.040531 | 2.096695 | -2.281259 |
| H | -7.064635 | 3.990097 | -2.020248 |
| H | -8.878975 | 2.514970 | -2.845214 |
| C | -6.932856 | 0.164344 | -1.325926 |
| C | -7.976074 | 0.703293 | -2.040256 |
| H | -6.891397 | -0.913686 | -1.156538 |
| H | -8.760267 | 0.048476 | -2.430858 |
| C | -5.642494 | -1.657912 | 1.132988 |
| C | -5.413219 | -3.017993 | 1.497070 |
| C | -6.818269 | -1.024247 | 1.626372 |
| C | -7.734466 | -1.714673 | 2.383157 |
| H | -6.988402 | 0.030998 | 1.405139 |
| H | -8.628284 | -1.202337 | 2.750471 |
| C | -6.386024 | -3.709540 | 2.270083 |
| C | -7.527421 | -3.078581 | 2.699023 |
| H | -6.200256 | -4.756582 | 2.529103 |
| H | -8.266470 | -3.619482 | 3.296724 |
| C | 2.471153 | -0.148731 | 2.010138 |
| H | 2.833352 | 0.130426 | 3.013681 |
| H | 2.083427 | 0.751228 | 1.499474 |
| H | 1.584185 | -0.799176 | 2.116148 |
| C | 4.653838 | -1.562936 | 1.942152 |
| H | 4.328850 | -2.592200 | 2.189848 |
| H | 5.584739 | -1.650311 | 1.355384 |
| H | 4.911918 | -1.056103 | 2.886240 |
| Charge: | 0 |
| Multiplicity: | 1 |