| Title: | Mannich_R_initial_TS3_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490242 |
| 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_TS3_0 | |||
| C | 0.875738 | -3.326508 | 0.206227 |
| H | 0.709761 | -4.812095 | -1.324944 |
| C | 1.332993 | -4.026435 | -0.888525 |
| C | 2.970269 | -2.022395 | 0.214002 |
| C | 1.743387 | -2.341376 | 0.769144 |
| C | 3.086935 | 0.369301 | 0.807700 |
| C | 3.728595 | -0.856217 | 0.747929 |
| C | 5.136088 | 1.520070 | 1.320889 |
| C | 3.791278 | 1.585396 | 1.046759 |
| H | 5.696743 | 2.443351 | 1.496600 |
| O | 1.749921 | 0.445314 | 0.557610 |
| O | 1.338082 | -1.656620 | 1.875200 |
| P | 0.682649 | -0.153142 | 1.689623 |
| O | 0.750520 | 0.564672 | 2.978852 |
| O | -0.598227 | -0.288672 | 0.887855 |
| H | -1.473550 | -0.659643 | -0.549186 |
| H | -7.089032 | -2.054149 | 0.374221 |
| C | -6.102848 | -1.724249 | 0.038284 |
| C | -3.546217 | -0.918621 | -0.778445 |
| C | -5.187615 | -1.244574 | 0.966799 |
| C | -5.747126 | -1.816353 | -1.307981 |
| C | -4.471159 | -1.424521 | -1.699389 |
| C | -3.896459 | -0.845922 | 0.589805 |
| H | -5.434586 | -1.197163 | 2.030368 |
| H | -6.446628 | -2.217464 | -2.045286 |
| H | -4.170303 | -1.535684 | -2.744881 |
| N | -2.253358 | -0.539849 | -1.215456 |
| C | -2.005721 | 0.103309 | -2.362882 |
| H | -2.867258 | 0.205527 | -3.029099 |
| C | -0.702066 | -0.051397 | -3.037011 |
| C | 1.713471 | -0.401355 | -4.410596 |
| C | -0.660487 | 0.029709 | -4.436584 |
| C | 0.480828 | -0.313973 | -2.332152 |
| C | 1.680320 | -0.476138 | -3.017689 |
| C | 0.539336 | -0.150694 | -5.120768 |
| H | -1.580326 | 0.225571 | -4.995775 |
| H | 0.482999 | -0.369902 | -1.242475 |
| H | 2.596388 | -0.667207 | -2.454907 |
| H | 0.555580 | -0.096386 | -6.212767 |
| H | 2.658714 | -0.543360 | -4.941926 |
| O | -3.097586 | -0.399058 | 1.557483 |
| H | -2.129445 | -0.317481 | 1.320666 |
| C | 3.077162 | 2.881090 | 0.885838 |
| C | -1.920241 | 2.310434 | -2.059894 |
| C | -3.138583 | 2.228526 | -1.390918 |
| O | -3.230196 | 1.997519 | -0.120023 |
| Si | -3.289976 | 2.953069 | 1.338954 |
| C | -1.787823 | 2.596997 | 2.365789 |
| C | -4.866804 | 2.440473 | 2.192695 |
| C | -3.330963 | 4.721840 | 0.726124 |
| O | -4.261508 | 2.238639 | -2.095717 |
| C | -5.500783 | 2.006401 | -1.440991 |
| H | -1.811790 | 1.598138 | 2.827547 |
| H | -1.714748 | 3.344302 | 3.177759 |
| H | -0.866032 | 2.657973 | 1.768000 |
| H | -4.956171 | 2.969212 | 3.159142 |
| H | -4.832987 | 1.357440 | 2.400312 |
| H | -5.771278 | 2.660909 | 1.601113 |
| H | -3.550310 | 5.407429 | 1.564560 |
| H | -4.110561 | 4.878210 | -0.041347 |
| H | -2.358564 | 5.034941 | 0.306507 |
| H | -5.773132 | 2.873792 | -0.817186 |
| H | -5.460006 | 1.095990 | -0.821854 |
| H | -6.240023 | 1.885496 | -2.243649 |
| C | -0.505433 | -3.546617 | 0.712596 |
| C | -1.541610 | -3.756125 | -0.212830 |
| C | -2.845148 | -3.997464 | 0.203408 |
| C | -3.119005 | -3.988553 | 1.565152 |
| C | -2.126233 | -3.753185 | 2.510079 |
| C | -0.819791 | -3.549565 | 2.080853 |
| H | -1.329445 | -3.703745 | -1.283785 |
| H | -3.654653 | -4.155503 | -0.510480 |
| N | -4.499580 | -4.212642 | 2.012424 |
| H | -2.382755 | -3.736989 | 3.569883 |
| H | -0.035608 | -3.379497 | 2.818912 |
| C | 1.975434 | 3.213695 | 1.687712 |
| C | 1.268679 | 4.387268 | 1.453512 |
| C | 1.671415 | 5.225430 | 0.418029 |
| C | 2.784254 | 4.943590 | -0.366069 |
| C | 3.482379 | 3.764273 | -0.124254 |
| H | 1.650152 | 2.528579 | 2.477025 |
| H | 0.400397 | 4.654458 | 2.056432 |
| N | 0.877889 | 6.426143 | 0.123442 |
| H | 3.075391 | 5.629236 | -1.162759 |
| H | 4.338435 | 3.504944 | -0.753268 |
| O | -5.283826 | -4.669742 | 1.208692 |
| O | -4.772394 | -3.926553 | 3.158568 |
| O | -0.208356 | 6.526833 | 0.658583 |
| O | 1.344063 | 7.238645 | -0.643839 |
| C | 2.580458 | -3.745351 | -1.498548 |
| C | 3.404316 | -2.712996 | -0.966968 |
| C | 2.986539 | -4.433984 | -2.674920 |
| C | 4.145337 | -4.094064 | -3.326904 |
| H | 2.345648 | -5.232177 | -3.061634 |
| H | 4.444682 | -4.624086 | -4.235263 |
| C | 4.588636 | -2.370076 | -1.680105 |
| H | 5.215474 | -1.552955 | -1.320565 |
| C | 4.946235 | -3.040059 | -2.825814 |
| H | 5.859017 | -2.753475 | -3.355879 |
| C | 5.105347 | -0.929386 | 1.137813 |
| C | 5.812304 | 0.274572 | 1.420731 |
| C | 5.792267 | -2.167070 | 1.276456 |
| C | 7.113673 | -2.203131 | 1.652268 |
| H | 5.251351 | -3.098027 | 1.090227 |
| H | 7.620409 | -3.166025 | 1.762138 |
| C | 7.181740 | 0.205500 | 1.796515 |
| C | 7.822180 | -1.004312 | 1.907596 |
| H | 7.715866 | 1.137264 | 2.006365 |
| H | 8.874041 | -1.045852 | 2.203627 |
| C | -1.906060 | 2.875074 | -3.458372 |
| H | -0.964320 | 2.615420 | -3.968659 |
| H | -2.749043 | 2.511106 | -4.067948 |
| H | -1.971060 | 3.979299 | -3.429265 |
| C | -0.683836 | 2.505216 | -1.216834 |
| H | -0.638559 | 3.526262 | -0.790667 |
| H | -0.641088 | 1.785565 | -0.383588 |
| H | 0.224777 | 2.365406 | -1.824450 |
| Charge: | 0 |
| Multiplicity: | 1 |