| Title: | Mannich_R_initial_TS493_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490444 |
| 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_initial_TS493_0 | |||
| C | 1.015361 | -3.696205 | -0.417372 |
| H | 1.027705 | -5.297126 | -1.837310 |
| C | 1.581982 | -4.451715 | -1.418937 |
| C | 3.068498 | -2.336302 | -0.305256 |
| C | 1.791689 | -2.631907 | 0.132051 |
| C | 3.269220 | 0.035276 | 0.407622 |
| C | 3.824697 | -1.232120 | 0.349412 |
| C | 5.287626 | 0.954601 | 1.344680 |
| C | 4.009162 | 1.161804 | 0.880673 |
| H | 5.870572 | 1.807236 | 1.706393 |
| O | 2.000208 | 0.230666 | -0.059121 |
| O | 1.253164 | -1.876940 | 1.131814 |
| P | 0.705041 | -0.359219 | 0.801148 |
| O | 0.532075 | 0.353626 | 2.091061 |
| O | -0.402560 | -0.452423 | -0.231668 |
| H | -1.398669 | 0.531312 | -1.288034 |
| H | -6.408992 | -2.060662 | -2.900497 |
| C | -5.543748 | -1.435538 | -2.663502 |
| C | -3.333649 | 0.151859 | -2.013237 |
| C | -4.700738 | -1.803664 | -1.619868 |
| C | -5.277925 | -0.285636 | -3.407739 |
| C | -4.169331 | 0.490558 | -3.083714 |
| C | -3.580726 | -1.031047 | -1.281621 |
| H | -4.903101 | -2.701996 | -1.030403 |
| H | -5.917892 | -0.000565 | -4.246464 |
| H | -3.934315 | 1.376639 | -3.679774 |
| N | -2.243395 | 0.986859 | -1.671148 |
| C | -2.297029 | 2.325021 | -1.675851 |
| H | -3.217432 | 2.751756 | -2.084566 |
| C | -1.071654 | 3.112158 | -1.906671 |
| C | 1.208746 | 4.637353 | -2.477871 |
| C | -1.191772 | 4.435035 | -2.358073 |
| C | 0.208873 | 2.558411 | -1.755983 |
| C | 1.336666 | 3.316541 | -2.046668 |
| C | -0.059070 | 5.197481 | -2.630606 |
| H | -2.183996 | 4.868666 | -2.506895 |
| H | 0.346141 | 1.529532 | -1.417745 |
| H | 2.324306 | 2.866586 | -1.921486 |
| H | -0.166237 | 6.230655 | -2.971032 |
| H | 2.098868 | 5.235911 | -2.691065 |
| O | -2.851705 | -1.422993 | -0.233540 |
| H | -1.930927 | -1.042330 | -0.178962 |
| C | 3.457441 | 2.542512 | 0.814901 |
| C | -2.812949 | 3.094805 | 0.366805 |
| C | -3.917942 | 2.248774 | 0.392562 |
| O | -3.864261 | 1.025358 | 0.815251 |
| Si | -4.057155 | 0.193973 | 2.338059 |
| C | -2.477257 | -0.627366 | 2.852835 |
| C | -5.418498 | -1.047352 | 2.040989 |
| C | -4.568454 | 1.562995 | 3.513584 |
| O | -5.050017 | 2.652598 | -0.167954 |
| C | -6.127293 | 1.735236 | -0.295946 |
| H | -2.611542 | -1.019605 | 3.878837 |
| H | -1.593667 | 0.033423 | 2.849545 |
| H | -2.258768 | -1.481170 | 2.191506 |
| H | -5.460579 | -1.774518 | 2.871644 |
| H | -5.213990 | -1.617161 | 1.119091 |
| H | -6.414371 | -0.582132 | 1.944925 |
| H | -4.797788 | 1.147659 | 4.511447 |
| H | -5.468896 | 2.096421 | 3.159169 |
| H | -3.757541 | 2.302451 | 3.639188 |
| H | -6.569888 | 1.518939 | 0.690324 |
| H | -5.796037 | 0.797981 | -0.771000 |
| H | -6.869802 | 2.239134 | -0.928634 |
| C | -0.370218 | -3.961643 | 0.046967 |
| C | -1.367626 | -4.269567 | -0.890261 |
| C | -2.679588 | -4.496659 | -0.496334 |
| C | -2.995138 | -4.402849 | 0.853593 |
| C | -2.025691 | -4.137226 | 1.814954 |
| C | -0.716762 | -3.917339 | 1.407139 |
| H | -1.122075 | -4.288488 | -1.954955 |
| H | -3.460648 | -4.707346 | -1.226990 |
| N | -4.393352 | -4.528804 | 1.274054 |
| H | -2.307110 | -4.086311 | 2.867116 |
| H | 0.043969 | -3.690653 | 2.154682 |
| C | 2.247557 | 2.886063 | 1.434798 |
| C | 1.748881 | 4.179606 | 1.327801 |
| C | 2.453513 | 5.121344 | 0.587456 |
| C | 3.678216 | 4.824160 | -0.000071 |
| C | 4.175534 | 3.531548 | 0.124507 |
| H | 1.680066 | 2.128313 | 1.984054 |
| H | 0.807263 | 4.463762 | 1.797270 |
| N | 1.855128 | 6.444812 | 0.364410 |
| H | 4.209642 | 5.589601 | -0.566613 |
| H | 5.123286 | 3.271335 | -0.355196 |
| O | -5.241069 | -4.612441 | 0.406368 |
| O | -4.631627 | -4.527153 | 2.462535 |
| O | 0.783621 | 6.675786 | 0.882885 |
| O | 2.458230 | 7.222523 | -0.345004 |
| C | 2.866959 | -4.162151 | -1.944063 |
| C | 3.614154 | -3.074985 | -1.407453 |
| C | 3.407920 | -4.922039 | -3.017801 |
| C | 4.626174 | -4.602059 | -3.563504 |
| H | 2.827312 | -5.762700 | -3.409989 |
| H | 5.031306 | -5.189091 | -4.392376 |
| C | 4.861006 | -2.753034 | -2.013286 |
| H | 5.429882 | -1.897586 | -1.644358 |
| C | 5.351741 | -3.495551 | -3.060503 |
| H | 6.310272 | -3.225493 | -3.512584 |
| C | 5.118423 | -1.454165 | 0.928004 |
| C | 5.858833 | -0.341213 | 1.416534 |
| C | 5.687076 | -2.751899 | 1.063583 |
| C | 6.930870 | -2.924285 | 1.621816 |
| H | 5.118704 | -3.622079 | 0.728984 |
| H | 7.343860 | -3.931952 | 1.722337 |
| C | 7.148328 | -0.548778 | 1.978946 |
| C | 7.678581 | -1.811294 | 2.076216 |
| H | 7.707400 | 0.318447 | 2.343524 |
| H | 8.668890 | -1.961897 | 2.514841 |
| C | -3.044785 | 4.575873 | 0.198768 |
| H | -2.095483 | 5.093509 | -0.013875 |
| H | -3.765585 | 4.804836 | -0.603179 |
| H | -3.446584 | 5.008408 | 1.134598 |
| C | -1.602313 | 2.668057 | 1.147970 |
| H | -1.695282 | 2.902454 | 2.225676 |
| H | -1.409068 | 1.590274 | 1.058372 |
| H | -0.709737 | 3.194160 | 0.774867 |
| Charge: | 0 |
| Multiplicity: | 1 |