| Title: | Mannich_S_initial_TS31_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489939 |
| 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_TS31_0 | |||
| C | -2.656745 | 2.882855 | -0.475866 |
| H | -3.105006 | 4.251803 | -2.054850 |
| C | -3.382288 | 3.316535 | -1.558849 |
| C | -4.063737 | 0.856941 | -0.344707 |
| C | -3.057787 | 1.664792 | 0.152566 |
| C | -3.189118 | -1.335379 | 0.400962 |
| C | -4.275284 | -0.485573 | 0.273044 |
| C | -4.559887 | -3.163778 | 1.161940 |
| C | -3.317811 | -2.691020 | 0.824427 |
| H | -4.681113 | -4.204736 | 1.476469 |
| O | -1.936888 | -0.909660 | 0.069070 |
| O | -2.374574 | 1.249471 | 1.257523 |
| P | -1.143946 | 0.175140 | 1.046028 |
| O | -0.769733 | -0.361431 | 2.376108 |
| O | -0.111604 | 0.782136 | 0.123799 |
| H | 1.515394 | 1.275526 | 0.061459 |
| H | 3.684942 | 1.891340 | -5.379486 |
| C | 3.445023 | 1.775825 | -4.318817 |
| C | 2.800613 | 1.446087 | -1.598565 |
| C | 2.162713 | 1.406141 | -3.936087 |
| C | 4.407642 | 2.028739 | -3.340637 |
| C | 4.072960 | 1.875796 | -2.000918 |
| C | 1.805202 | 1.249549 | -2.587453 |
| H | 1.377241 | 1.228445 | -4.675017 |
| H | 5.410498 | 2.366773 | -3.613887 |
| H | 4.815866 | 2.128539 | -1.242350 |
| N | 2.507755 | 1.265066 | -0.225600 |
| C | 3.423243 | 1.008953 | 0.723963 |
| H | 4.455939 | 1.048286 | 0.374589 |
| C | 3.227061 | 1.511850 | 2.098205 |
| C | 2.955185 | 2.538319 | 4.689023 |
| C | 4.339797 | 2.021014 | 2.781678 |
| C | 1.975354 | 1.525765 | 2.725537 |
| C | 1.845482 | 2.026526 | 4.016292 |
| C | 4.203226 | 2.537771 | 4.067436 |
| H | 5.316744 | 2.044699 | 2.289796 |
| H | 1.097441 | 1.105089 | 2.234773 |
| H | 0.862452 | 2.006912 | 4.494326 |
| H | 5.074507 | 2.952934 | 4.580763 |
| H | 2.847581 | 2.942314 | 5.699562 |
| O | 0.531112 | 0.913065 | -2.357845 |
| H | 0.246472 | 0.851700 | -1.401916 |
| C | -2.069368 | -3.506338 | 0.830230 |
| C | 3.693053 | -1.117495 | 1.219704 |
| C | 3.107811 | -1.508964 | 0.011540 |
| O | 3.732732 | -1.550193 | -1.124233 |
| Si | 4.759371 | -2.547900 | -2.093897 |
| C | 5.390721 | -3.929184 | -1.011387 |
| C | 6.078291 | -1.377358 | -2.699530 |
| C | 3.687932 | -3.168461 | -3.490411 |
| O | 1.810126 | -1.675543 | -0.016246 |
| C | 1.136593 | -1.989372 | -1.233158 |
| H | 6.061730 | -3.559219 | -0.218120 |
| H | 5.958462 | -4.651671 | -1.625994 |
| H | 4.558282 | -4.480323 | -0.538075 |
| H | 6.697950 | -0.995192 | -1.869564 |
| H | 5.612787 | -0.511930 | -3.204430 |
| H | 6.748350 | -1.880759 | -3.419490 |
| H | 2.973535 | -3.933238 | -3.139349 |
| H | 3.123450 | -2.336954 | -3.948525 |
| H | 4.312578 | -3.629070 | -4.277168 |
| H | 1.412942 | -3.003378 | -1.562103 |
| H | 1.374332 | -1.257323 | -2.015508 |
| H | 0.066952 | -1.944311 | -0.990926 |
| C | -1.380936 | 3.527350 | -0.062314 |
| C | -0.380857 | 3.709301 | -1.028668 |
| C | 0.906204 | 4.087492 | -0.663636 |
| C | 1.177507 | 4.306668 | 0.682469 |
| C | 0.185812 | 4.219457 | 1.655046 |
| C | -1.091126 | 3.822595 | 1.277028 |
| H | -0.588857 | 3.460967 | -2.072118 |
| H | 1.705129 | 4.167060 | -1.402318 |
| N | 2.556503 | 4.590339 | 1.098937 |
| H | 0.436309 | 4.420956 | 2.697072 |
| H | -1.861646 | 3.695678 | 2.039542 |
| C | -1.109606 | -3.299685 | 1.828088 |
| C | 0.158085 | -3.855705 | 1.712605 |
| C | 0.452027 | -4.624181 | 0.591300 |
| C | -0.508447 | -4.919642 | -0.373619 |
| C | -1.775055 | -4.360838 | -0.241208 |
| H | -1.319515 | -2.613447 | 2.649767 |
| H | 0.933013 | -3.639094 | 2.447007 |
| N | 1.843787 | -5.012907 | 0.352065 |
| H | -0.244801 | -5.532488 | -1.236448 |
| H | -2.528049 | -4.535054 | -1.014506 |
| O | 2.732924 | 5.015433 | 2.219226 |
| O | 3.443417 | 4.367391 | 0.298628 |
| O | 2.129041 | -5.447085 | -0.748959 |
| O | 2.650422 | -4.839616 | 1.241409 |
| C | -4.453919 | 2.552598 | -2.091775 |
| C | -4.770347 | 1.284665 | -1.520085 |
| C | -5.167641 | 3.002997 | -3.236305 |
| C | -6.132694 | 2.220700 | -3.820496 |
| H | -4.921485 | 3.984467 | -3.653107 |
| H | -6.672475 | 2.575644 | -4.702817 |
| C | -5.746881 | 0.482799 | -2.175381 |
| C | -6.410470 | 0.939090 | -3.289380 |
| H | -5.967429 | -0.514329 | -1.791361 |
| H | -7.155928 | 0.301410 | -3.773000 |
| C | -5.553262 | -0.952410 | 0.728645 |
| C | -5.694314 | -2.305969 | 1.155112 |
| C | -6.691111 | -0.101288 | 0.801752 |
| C | -7.904817 | -0.575956 | 1.237662 |
| H | -6.588116 | 0.947506 | 0.514359 |
| H | -8.763221 | 0.099523 | 1.291769 |
| C | -6.966316 | -2.770832 | 1.587875 |
| C | -8.050962 | -1.929383 | 1.625183 |
| H | -7.063038 | -3.814173 | 1.903717 |
| H | -9.022789 | -2.297304 | 1.965824 |
| C | 2.921240 | -1.421852 | 2.483411 |
| H | 1.846695 | -1.199680 | 2.389544 |
| H | 3.036150 | -2.494684 | 2.731051 |
| H | 3.321181 | -0.839449 | 3.329024 |
| C | 5.194147 | -1.174400 | 1.354070 |
| H | 5.522339 | -2.171346 | 1.703253 |
| H | 5.717424 | -0.950475 | 0.409927 |
| H | 5.529793 | -0.444657 | 2.112313 |
| Charge: | 0 |
| Multiplicity: | 1 |