| Title: | Mannich_S_initial_TS475_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490127 |
| 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_TS475_0 | |||
| C | -2.379015 | 3.455160 | -0.208399 |
| H | -2.724036 | 5.152695 | -1.462612 |
| C | -3.129180 | 4.213464 | -1.073159 |
| C | -4.185288 | 1.784527 | -0.087423 |
| C | -2.940010 | 2.242591 | 0.291259 |
| C | -3.866194 | -0.645295 | 0.331867 |
| C | -4.661811 | 0.484741 | 0.461776 |
| C | -5.591304 | -2.048267 | 1.271209 |
| C | -4.336041 | -1.936847 | 0.721779 |
| H | -5.963686 | -3.034853 | 1.564301 |
| O | -2.639285 | -0.566897 | -0.249241 |
| O | -2.189056 | 1.481768 | 1.135793 |
| P | -1.356647 | 0.222437 | 0.454382 |
| O | -0.751009 | -0.564177 | 1.564040 |
| O | -0.549166 | 0.739994 | -0.710138 |
| H | 4.087468 | 1.582658 | -0.368466 |
| H | 1.598778 | -0.427254 | -5.128317 |
| C | 2.227526 | -0.162386 | -4.273600 |
| C | 3.817167 | 0.507215 | -2.092040 |
| C | 1.630328 | 0.336149 | -3.115293 |
| C | 3.611006 | -0.320683 | -4.350145 |
| C | 4.406749 | 0.023909 | -3.255659 |
| C | 2.418522 | 0.671754 | -2.009794 |
| H | 0.546578 | 0.458084 | -3.036575 |
| H | 4.076953 | -0.701515 | -5.262330 |
| H | 5.493520 | -0.079724 | -3.319736 |
| N | 4.544816 | 0.868670 | -0.935230 |
| C | 5.693097 | 0.341336 | -0.501085 |
| H | 6.273075 | -0.196951 | -1.253331 |
| C | 6.460610 | 1.046499 | 0.536418 |
| C | 7.982222 | 2.385719 | 2.464025 |
| C | 7.860202 | 1.024606 | 0.475310 |
| C | 5.831344 | 1.735605 | 1.580596 |
| C | 6.588635 | 2.404736 | 2.535484 |
| C | 8.617967 | 1.692785 | 1.433425 |
| H | 8.359411 | 0.485017 | -0.335724 |
| H | 4.744223 | 1.737751 | 1.674369 |
| H | 6.078678 | 2.952473 | 3.331315 |
| H | 9.709496 | 1.676399 | 1.372378 |
| H | 8.575777 | 2.915144 | 3.214599 |
| O | 1.935218 | 1.132925 | -0.858072 |
| H | 0.916493 | 1.034867 | -0.791109 |
| C | -3.505064 | -3.153052 | 0.512536 |
| C | 5.495303 | -1.665255 | 0.504234 |
| C | 4.120286 | -1.474970 | 0.672735 |
| O | 3.252701 | -1.739574 | -0.249512 |
| Si | 2.318739 | -3.109832 | -0.796485 |
| C | 2.560795 | -4.398798 | 0.534125 |
| C | 3.008740 | -3.618097 | -2.454292 |
| C | 0.584220 | -2.480366 | -0.930880 |
| O | 3.689651 | -0.861333 | 1.750262 |
| C | 2.284162 | -0.604368 | 1.905651 |
| H | 3.609681 | -4.741508 | 0.587650 |
| H | 1.920600 | -5.278258 | 0.339412 |
| H | 2.277733 | -4.001431 | 1.525616 |
| H | 2.304535 | -4.316856 | -2.941871 |
| H | 3.986021 | -4.123343 | -2.377782 |
| H | 3.114715 | -2.734965 | -3.110005 |
| H | -0.088466 | -3.271443 | -1.307588 |
| H | 0.202877 | -2.140969 | 0.046298 |
| H | 0.524672 | -1.621820 | -1.619937 |
| H | 2.201479 | 0.046470 | 2.784622 |
| H | 1.740131 | -1.542271 | 2.090764 |
| H | 1.882518 | -0.108284 | 1.014287 |
| C | -0.970730 | 3.775029 | 0.130777 |
| C | -0.041508 | 3.963733 | -0.900614 |
| C | 1.316518 | 4.053623 | -0.626820 |
| C | 1.731950 | 3.975410 | 0.698389 |
| C | 0.828201 | 3.867309 | 1.752534 |
| C | -0.524172 | 3.765490 | 1.460250 |
| H | -0.382601 | 3.951706 | -1.938654 |
| H | 2.054331 | 4.125446 | -1.425891 |
| N | 3.159437 | 3.903292 | 0.991003 |
| H | 1.193087 | 3.821729 | 2.779090 |
| H | -1.240669 | 3.625892 | 2.271320 |
| C | -3.997716 | -4.205644 | -0.272255 |
| C | -3.250048 | -5.361505 | -0.470191 |
| C | -1.998209 | -5.453558 | 0.130530 |
| C | -1.490982 | -4.432934 | 0.929345 |
| C | -2.246966 | -3.281958 | 1.116898 |
| H | -4.975207 | -4.106468 | -0.752107 |
| H | -3.616784 | -6.181182 | -1.088939 |
| N | -1.184686 | -6.654515 | -0.102476 |
| H | -0.506039 | -4.540581 | 1.385628 |
| H | -1.839726 | -2.459221 | 1.711457 |
| O | 3.513181 | 3.974490 | 2.149791 |
| O | 3.924907 | 3.738234 | 0.057154 |
| O | -0.045574 | -6.657255 | 0.321249 |
| O | -1.690255 | -7.572539 | -0.708809 |
| C | -4.412066 | 3.787441 | -1.509017 |
| C | -4.936812 | 2.544978 | -1.046113 |
| C | -5.159613 | 4.559317 | -2.440373 |
| C | -6.363596 | 4.110500 | -2.924234 |
| H | -4.749213 | 5.516938 | -2.775517 |
| H | -6.927788 | 4.710230 | -3.643904 |
| C | -6.171324 | 2.094692 | -1.592266 |
| C | -6.864548 | 2.855887 | -2.502934 |
| H | -6.567687 | 1.124652 | -1.286852 |
| H | -7.809597 | 2.484966 | -2.909717 |
| C | -5.921837 | 0.375540 | 1.139811 |
| C | -6.397633 | -0.909654 | 1.524632 |
| C | -6.713630 | 1.510371 | 1.474959 |
| C | -7.920671 | 1.368597 | 2.116422 |
| H | -6.347412 | 2.508726 | 1.227328 |
| H | -8.506722 | 2.256924 | 2.368734 |
| C | -7.656085 | -1.027291 | 2.176100 |
| C | -8.407991 | 0.085173 | 2.462063 |
| H | -8.009853 | -2.024273 | 2.456498 |
| H | -9.372413 | -0.014722 | 2.967830 |
| C | 6.372066 | -1.664590 | 1.731992 |
| H | 7.420574 | -1.450624 | 1.465359 |
| H | 6.052841 | -0.919999 | 2.475367 |
| H | 6.352454 | -2.661117 | 2.214970 |
| C | 5.956125 | -2.550797 | -0.628318 |
| H | 5.903205 | -3.623788 | -0.359421 |
| H | 5.364548 | -2.399253 | -1.544917 |
| H | 7.014680 | -2.339143 | -0.867334 |
| Charge: | 0 |
| Multiplicity: | 1 |