| Title: | Mannich_S_second_TS133 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490200 |
| 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_TS133 | |||
| C | -3.161718 | -2.726238 | 1.037402 |
| H | -4.442246 | -4.283870 | 1.748263 |
| C | -4.383663 | -3.265507 | 1.351946 |
| C | -4.253223 | -0.667459 | 0.242122 |
| C | -3.109056 | -1.402934 | 0.504898 |
| C | -3.211824 | 1.559104 | -0.020365 |
| C | -4.111214 | 0.621547 | -0.493231 |
| C | -3.569305 | 3.008284 | -1.902324 |
| C | -2.889149 | 2.749763 | -0.736479 |
| H | -3.352812 | 3.923259 | -2.462481 |
| O | -2.558796 | 1.310259 | 1.149381 |
| O | -1.885117 | -0.900555 | 0.189635 |
| P | -1.219462 | 0.348054 | 1.078865 |
| O | -0.140221 | 0.934060 | 0.239642 |
| O | -0.968269 | -0.098026 | 2.496321 |
| H | 3.136229 | -0.607936 | 1.401872 |
| H | 1.497766 | 4.058814 | 4.152895 |
| C | 1.990189 | 3.269022 | 3.579165 |
| C | 3.227628 | 1.284684 | 2.087219 |
| C | 1.407143 | 2.005480 | 3.502249 |
| C | 3.200083 | 3.537340 | 2.936032 |
| C | 3.818651 | 2.541616 | 2.184095 |
| C | 2.031934 | 0.993645 | 2.770364 |
| H | 0.457884 | 1.783831 | 3.995552 |
| H | 3.647193 | 4.532051 | 2.994626 |
| H | 4.747270 | 2.766830 | 1.654198 |
| N | 3.717516 | 0.224416 | 1.301589 |
| C | 4.723553 | 0.233010 | 0.435897 |
| H | 5.420355 | 1.068073 | 0.521641 |
| C | 5.298819 | -1.041713 | -0.027438 |
| C | 6.482975 | -3.436696 | -0.880536 |
| C | 6.589422 | -1.042747 | -0.576736 |
| C | 4.614974 | -2.260646 | 0.094306 |
| C | 5.200771 | -3.450518 | -0.327998 |
| C | 7.177514 | -2.231912 | -0.998566 |
| H | 7.139388 | -0.101959 | -0.666538 |
| H | 3.622131 | -2.310490 | 0.546925 |
| H | 4.653475 | -4.388921 | -0.200904 |
| H | 8.187799 | -2.218133 | -1.416628 |
| H | 6.947466 | -4.372011 | -1.205102 |
| O | 1.570907 | -0.260914 | 2.669126 |
| H | 0.554039 | -0.267203 | 2.702033 |
| C | -1.752858 | 3.593703 | -0.285374 |
| C | 4.001775 | 1.370004 | -1.423387 |
| C | 3.995413 | 0.254234 | -2.259417 |
| O | 3.028700 | -0.586468 | -2.400431 |
| Si | 1.365322 | -1.096523 | -2.387491 |
| C | 1.372954 | -2.391928 | -3.740722 |
| C | 0.234261 | 0.319972 | -2.805267 |
| C | 1.112656 | -1.886578 | -0.729538 |
| O | 5.098565 | -0.033750 | -2.935332 |
| C | 5.167726 | -1.255867 | -3.652766 |
| H | 2.120374 | -3.178600 | -3.534976 |
| H | 1.593924 | -1.950907 | -4.729023 |
| H | 0.382414 | -2.878026 | -3.805332 |
| H | 0.626923 | 0.934163 | -3.634950 |
| H | 0.053429 | 0.937979 | -1.909146 |
| H | -0.740399 | -0.097250 | -3.120546 |
| H | 1.333635 | -1.191033 | 0.096243 |
| H | 0.055918 | -2.182291 | -0.614236 |
| H | 1.741385 | -2.789106 | -0.652389 |
| H | 5.004748 | -2.116834 | -2.984883 |
| H | 6.182784 | -1.294177 | -4.069929 |
| H | 4.424314 | -1.272042 | -4.466459 |
| C | -1.878239 | -3.473221 | 1.164762 |
| C | -0.937310 | -3.100009 | 2.132785 |
| C | 0.337571 | -3.652299 | 2.129946 |
| C | 0.655142 | -4.592673 | 1.154402 |
| C | -0.280734 | -5.040092 | 0.226588 |
| C | -1.553192 | -4.477665 | 0.243302 |
| H | -1.182366 | -2.305298 | 2.839465 |
| H | 1.097536 | -3.316334 | 2.836568 |
| N | 2.049723 | -5.025228 | 1.019287 |
| H | 0.006732 | -5.779689 | -0.521550 |
| H | -2.289962 | -4.780321 | -0.505896 |
| C | -0.722046 | 3.879272 | -1.190604 |
| C | 0.421491 | 4.552963 | -0.782283 |
| C | 0.518242 | 4.955672 | 0.544535 |
| C | -0.508151 | 4.731779 | 1.457034 |
| C | -1.638355 | 4.042187 | 1.037587 |
| H | -0.794521 | 3.514377 | -2.218389 |
| H | 1.245597 | 4.746972 | -1.469311 |
| N | 1.744159 | 5.615860 | 0.998189 |
| H | -0.402774 | 5.078600 | 2.485105 |
| H | -2.432724 | 3.825669 | 1.753787 |
| O | 2.345098 | -5.692973 | 0.047287 |
| O | 2.844998 | -4.657136 | 1.858612 |
| O | 1.710480 | 6.207706 | 2.055796 |
| O | 2.730579 | 5.523580 | 0.294735 |
| C | -5.578967 | -2.508710 | 1.213280 |
| C | -5.517052 | -1.192644 | 0.669445 |
| C | -6.834803 | -3.035956 | 1.620870 |
| C | -7.981513 | -2.287111 | 1.519103 |
| H | -6.869499 | -4.050533 | 2.029715 |
| H | -8.940943 | -2.701155 | 1.841510 |
| C | -6.719656 | -0.435761 | 0.596883 |
| C | -7.917431 | -0.967754 | 1.010213 |
| H | -6.680187 | 0.586835 | 0.214445 |
| H | -8.827658 | -0.364255 | 0.951890 |
| C | -4.768112 | 0.866570 | -1.746726 |
| C | -4.521413 | 2.095525 | -2.426901 |
| C | -5.624802 | -0.082246 | -2.373398 |
| C | -6.242054 | 0.198018 | -3.569229 |
| H | -5.789202 | -1.050864 | -1.898754 |
| H | -6.895488 | -0.549454 | -4.028124 |
| C | -5.186113 | 2.362729 | -3.655424 |
| C | -6.035567 | 1.440424 | -4.214390 |
| H | -4.997088 | 3.317750 | -4.155396 |
| H | -6.539089 | 1.655161 | -5.161102 |
| C | 5.130188 | 2.361877 | -1.590281 |
| H | 5.184744 | 3.033542 | -0.716677 |
| H | 6.107394 | 1.870939 | -1.725020 |
| H | 4.964712 | 3.007291 | -2.473781 |
| C | 2.670318 | 1.919951 | -0.977125 |
| H | 2.073274 | 2.254437 | -1.845550 |
| H | 2.040953 | 1.208135 | -0.417150 |
| H | 2.810960 | 2.799041 | -0.330366 |
| Charge: | 0 |
| Multiplicity: | 1 |