| Title: | Mannich_R_second_TS66 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490479 |
| 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_R_second_TS66 | |||
| C | 1.749323 | -3.114919 | 0.085694 |
| H | 1.772181 | -4.551828 | -1.497918 |
| C | 2.263896 | -3.678556 | -1.059724 |
| C | 3.536878 | -1.414597 | 0.031161 |
| C | 2.445257 | -2.002077 | 0.647492 |
| C | 3.190101 | 0.921490 | 0.742115 |
| C | 4.072384 | -0.131096 | 0.567944 |
| C | 4.972948 | 2.473987 | 1.186000 |
| C | 3.628577 | 2.249871 | 1.016998 |
| H | 5.331923 | 3.488269 | 1.385966 |
| O | 1.853207 | 0.715005 | 0.584125 |
| O | 1.989130 | -1.466449 | 1.814826 |
| P | 1.026037 | -0.130922 | 1.757462 |
| O | 1.033147 | 0.537208 | 3.074913 |
| O | -0.264473 | -0.485622 | 1.044044 |
| H | -1.278705 | -0.872735 | -0.284196 |
| H | -6.339869 | -3.313546 | 1.250921 |
| C | -5.502337 | -2.761392 | 0.817474 |
| C | -3.306681 | -1.395212 | -0.259117 |
| C | -4.581955 | -2.144009 | 1.653363 |
| C | -5.337553 | -2.701563 | -0.567715 |
| C | -4.237332 | -2.030709 | -1.090593 |
| C | -3.471945 | -1.454885 | 1.143550 |
| H | -4.681193 | -2.192768 | 2.740156 |
| H | -6.040514 | -3.204383 | -1.236300 |
| H | -4.068655 | -2.029808 | -2.171360 |
| N | -2.154219 | -0.791861 | -0.821457 |
| C | -2.122029 | -0.105519 | -1.974302 |
| H | -3.079681 | -0.060432 | -2.502606 |
| C | -0.929654 | -0.200170 | -2.846777 |
| C | 1.252591 | -0.413618 | -4.591525 |
| C | -1.107583 | -0.071376 | -4.231405 |
| C | 0.356776 | -0.449396 | -2.344161 |
| C | 1.438782 | -0.543651 | -3.214572 |
| C | -0.024661 | -0.182422 | -5.100653 |
| H | -2.109164 | 0.108815 | -4.633019 |
| H | 0.530245 | -0.548665 | -1.269545 |
| H | 2.437999 | -0.720505 | -2.811289 |
| H | -0.181302 | -0.089045 | -6.178827 |
| H | 2.108669 | -0.498332 | -5.266657 |
| O | -2.652026 | -0.884856 | 2.029031 |
| H | -1.729891 | -0.713879 | 1.696361 |
| C | 2.619619 | 3.345271 | 1.030475 |
| C | -2.069335 | 2.046584 | -1.643917 |
| C | -3.193697 | 1.931621 | -0.816132 |
| O | -4.382437 | 1.884791 | -1.356893 |
| Si | -5.911175 | 2.159921 | -0.555148 |
| C | -6.301353 | 0.766059 | 0.610576 |
| C | -7.079639 | 2.207220 | -2.010933 |
| C | -5.764033 | 3.820695 | 0.293157 |
| O | -3.219036 | 1.706455 | 0.475931 |
| C | -2.296597 | 2.215418 | 1.444927 |
| H | -7.325736 | 0.883480 | 1.009605 |
| H | -5.598416 | 0.733504 | 1.458616 |
| H | -6.247712 | -0.208267 | 0.094739 |
| H | -6.798934 | 2.997963 | -2.728169 |
| H | -8.113013 | 2.403906 | -1.673349 |
| H | -7.079146 | 1.241131 | -2.545801 |
| H | -5.049461 | 3.790564 | 1.133475 |
| H | -6.744137 | 4.128245 | 0.700837 |
| H | -5.433269 | 4.604382 | -0.411068 |
| H | -1.405285 | 1.580829 | 1.510511 |
| H | -2.839075 | 2.166005 | 2.397894 |
| H | -2.038430 | 3.258904 | 1.209841 |
| C | 0.455571 | -3.595131 | 0.640219 |
| C | -0.593606 | -3.877668 | -0.250281 |
| C | -1.814296 | -4.362081 | 0.204233 |
| C | -1.993808 | -4.529067 | 1.571836 |
| C | -0.992056 | -4.220420 | 2.485811 |
| C | 0.235458 | -3.767639 | 2.014799 |
| H | -0.457507 | -3.695824 | -1.319833 |
| H | -2.633578 | -4.586706 | -0.479810 |
| N | -3.278938 | -5.045519 | 2.061425 |
| H | -1.177675 | -4.346689 | 3.552955 |
| H | 1.030514 | -3.539446 | 2.725621 |
| C | 1.597421 | 3.365190 | 1.990703 |
| C | 0.585813 | 4.313768 | 1.919350 |
| C | 0.611184 | 5.250996 | 0.890476 |
| C | 1.644929 | 5.296573 | -0.038502 |
| C | 2.646653 | 4.332285 | 0.036673 |
| H | 1.565263 | 2.596720 | 2.767950 |
| H | -0.227385 | 4.323634 | 2.646580 |
| N | -0.514320 | 6.181658 | 0.748458 |
| H | 1.638075 | 6.055890 | -0.821752 |
| H | 3.443493 | 4.320931 | -0.712107 |
| O | -4.020089 | -5.562403 | 1.253192 |
| O | -3.517915 | -4.929392 | 3.243943 |
| O | -1.552991 | 5.893666 | 1.312033 |
| O | -0.353703 | 7.167247 | 0.064340 |
| C | 3.390835 | -3.135252 | -1.725037 |
| C | 4.015468 | -1.964566 | -1.206255 |
| C | 3.844231 | -3.689285 | -2.953646 |
| C | 4.850316 | -3.089618 | -3.669359 |
| H | 3.359084 | -4.595094 | -3.329700 |
| H | 5.185974 | -3.518435 | -4.617596 |
| C | 5.037441 | -1.352657 | -1.987127 |
| H | 5.497681 | -0.426740 | -1.640032 |
| C | 5.441075 | -1.899212 | -3.182389 |
| H | 6.224770 | -1.405372 | -3.763880 |
| C | 5.459826 | 0.086798 | 0.853066 |
| C | 5.909665 | 1.405420 | 1.152623 |
| C | 6.408430 | -0.972721 | 0.872029 |
| C | 7.733154 | -0.730540 | 1.146155 |
| H | 6.069062 | -1.992540 | 0.675412 |
| H | 8.444037 | -1.561394 | 1.164441 |
| C | 7.288399 | 1.625887 | 1.420583 |
| C | 8.183622 | 0.584378 | 1.414585 |
| H | 7.623172 | 2.643561 | 1.643713 |
| H | 9.240632 | 0.765072 | 1.628669 |
| C | -0.684504 | 2.284791 | -1.084941 |
| H | 0.056310 | 2.182722 | -1.893148 |
| H | -0.572037 | 3.304734 | -0.676294 |
| H | -0.401340 | 1.565526 | -0.305619 |
| C | -2.320732 | 2.663891 | -3.003602 |
| H | -1.467941 | 2.468984 | -3.673296 |
| H | -3.237484 | 2.281154 | -3.478623 |
| H | -2.424266 | 3.761993 | -2.914142 |
| Charge: | 0 |
| Multiplicity: | 1 |