| Title: | Mannich_S_initial_TS74_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489956 |
| 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_TS74_1 | |||
| C | 2.949548 | 2.299907 | 1.349657 |
| H | 4.426382 | 3.712028 | 1.977192 |
| C | 4.231803 | 2.680824 | 1.666568 |
| C | 3.768683 | 0.044283 | 0.772275 |
| C | 2.733372 | 0.948639 | 0.939631 |
| C | 2.452507 | -2.056405 | 0.625774 |
| C | 3.472797 | -1.267868 | 0.125681 |
| C | 2.725418 | -3.697777 | -1.108018 |
| C | 2.023780 | -3.260777 | -0.010206 |
| H | 2.429885 | -4.628765 | -1.601910 |
| O | 1.802230 | -1.659946 | 1.753960 |
| O | 1.460737 | 0.562562 | 0.644190 |
| P | 0.673959 | -0.463851 | 1.696513 |
| O | -0.521994 | -0.912525 | 0.867916 |
| O | 0.508052 | 0.103152 | 3.050653 |
| H | -1.853317 | 0.275262 | 0.914727 |
| H | -6.313283 | -1.092868 | 4.477876 |
| C | -5.582294 | -0.722435 | 3.753879 |
| C | -3.715645 | 0.189320 | 1.880459 |
| C | -4.538371 | -1.544811 | 3.352624 |
| C | -5.687137 | 0.576115 | 3.248424 |
| C | -4.748859 | 1.023618 | 2.326978 |
| C | -3.583295 | -1.106191 | 2.424920 |
| H | -4.432776 | -2.564379 | 3.731603 |
| H | -6.485828 | 1.243266 | 3.582047 |
| H | -4.802032 | 2.049577 | 1.950955 |
| N | -2.812785 | 0.653284 | 0.888698 |
| C | -3.195514 | 1.330784 | -0.205686 |
| H | -4.208507 | 1.736418 | -0.152155 |
| C | -2.236342 | 2.205461 | -0.916678 |
| C | -0.506237 | 3.884756 | -2.338203 |
| C | -2.710351 | 3.395577 | -1.484853 |
| C | -0.882930 | 1.876616 | -1.048503 |
| C | -0.025932 | 2.709060 | -1.760360 |
| C | -1.848526 | 4.234576 | -2.188354 |
| H | -3.760252 | 3.676335 | -1.363155 |
| H | -0.485585 | 0.968000 | -0.594594 |
| H | 1.032016 | 2.444245 | -1.840168 |
| H | -2.223015 | 5.173847 | -2.603352 |
| H | 0.173174 | 4.547110 | -2.882114 |
| O | -2.634946 | -1.982393 | 2.070729 |
| H | -1.843025 | -1.598968 | 1.609124 |
| C | 0.739097 | -3.881776 | 0.402686 |
| C | -3.855320 | -0.152898 | -1.604212 |
| C | -3.266900 | 0.370863 | -2.764324 |
| O | -2.075771 | 0.108709 | -3.181544 |
| Si | -0.796938 | -0.977902 | -3.618795 |
| C | 0.504273 | -1.010217 | -2.297917 |
| C | -0.154112 | -0.208202 | -5.195969 |
| C | -1.570729 | -2.650395 | -3.936935 |
| O | -3.919845 | 1.298561 | -3.437418 |
| C | -3.283515 | 1.941676 | -4.532867 |
| H | 1.032709 | -0.045834 | -2.220242 |
| H | 1.259309 | -1.773971 | -2.564246 |
| H | 0.109093 | -1.257529 | -1.296862 |
| H | 0.153802 | 0.837033 | -5.015205 |
| H | -0.910499 | -0.212982 | -6.000307 |
| H | 0.731423 | -0.759973 | -5.559775 |
| H | -1.887392 | -3.141655 | -3.002920 |
| H | -2.448431 | -2.574844 | -4.602956 |
| H | -0.831562 | -3.306813 | -4.432014 |
| H | -3.112456 | 1.225106 | -5.352960 |
| H | -2.328386 | 2.393025 | -4.222584 |
| H | -3.981892 | 2.723247 | -4.859563 |
| C | 1.821646 | 3.272453 | 1.309545 |
| C | 0.614300 | 3.028201 | 1.980955 |
| C | -0.478544 | 3.866363 | 1.795434 |
| C | -0.348943 | 4.970405 | 0.959569 |
| C | 0.859022 | 5.286215 | 0.347095 |
| C | 1.939824 | 4.428995 | 0.524813 |
| H | 0.516858 | 2.153670 | 2.630385 |
| H | -1.433985 | 3.656758 | 2.277654 |
| N | -1.530784 | 5.792701 | 0.671738 |
| H | 0.926785 | 6.167623 | -0.291291 |
| H | 2.880082 | 4.634202 | 0.004947 |
| C | -0.236678 | -4.099931 | -0.580243 |
| C | -1.533035 | -4.460475 | -0.234860 |
| C | -1.841021 | -4.620733 | 1.109466 |
| C | -0.877285 | -4.495394 | 2.103342 |
| C | 0.412618 | -4.125742 | 1.744242 |
| H | 0.008356 | -3.914631 | -1.629361 |
| H | -2.316629 | -4.576794 | -0.984720 |
| N | -3.238804 | -4.854275 | 1.493518 |
| H | -1.160197 | -4.634390 | 3.146728 |
| H | 1.162077 | -3.974317 | 2.522197 |
| O | -1.390076 | 6.745319 | -0.066815 |
| O | -2.585852 | 5.461448 | 1.169755 |
| O | -3.471194 | -5.106454 | 2.654706 |
| O | -4.079729 | -4.774799 | 0.622306 |
| C | 5.311067 | 1.757454 | 1.643451 |
| C | 5.083673 | 0.422396 | 1.200372 |
| C | 6.615419 | 2.140136 | 2.060475 |
| C | 7.649622 | 1.236657 | 2.060592 |
| H | 6.778315 | 3.169741 | 2.393519 |
| H | 8.647177 | 1.540575 | 2.389674 |
| C | 6.170949 | -0.494160 | 1.230400 |
| C | 7.418502 | -0.097942 | 1.649331 |
| H | 6.001999 | -1.529902 | 0.926967 |
| H | 8.237740 | -0.822057 | 1.672917 |
| C | 4.134502 | -1.683693 | -1.079655 |
| C | 3.786875 | -2.937453 | -1.663711 |
| C | 5.100158 | -0.880434 | -1.749984 |
| C | 5.717664 | -1.319354 | -2.896950 |
| H | 5.348978 | 0.103204 | -1.348435 |
| H | 6.454925 | -0.680906 | -3.391912 |
| C | 4.456225 | -3.372490 | -2.840963 |
| C | 5.406353 | -2.586634 | -3.444662 |
| H | 4.189527 | -4.345604 | -3.265098 |
| H | 5.912687 | -2.929598 | -4.351253 |
| C | -5.357603 | -0.016984 | -1.455417 |
| H | -5.647769 | -0.171388 | -0.402411 |
| H | -5.722127 | 0.970568 | -1.779418 |
| H | -5.883027 | -0.783404 | -2.055733 |
| C | -3.267327 | -1.434668 | -1.068687 |
| H | -3.519401 | -2.283489 | -1.729877 |
| H | -2.173517 | -1.392822 | -0.941950 |
| H | -3.692085 | -1.680925 | -0.086451 |
| Charge: | 0 |
| Multiplicity: | 1 |