| Title: | Mannich_R_initial_TS244_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490360 |
| 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_TS244_0 | |||
| C | -2.163897 | 3.028492 | -0.650308 |
| H | -2.998910 | 4.842346 | -1.423345 |
| C | -3.158045 | 3.775765 | -1.237018 |
| C | -3.664543 | 1.069055 | -0.610629 |
| C | -2.429017 | 1.650342 | -0.400885 |
| C | -3.016524 | -1.324617 | -0.376680 |
| C | -3.891391 | -0.299521 | -0.062156 |
| C | -4.100673 | -2.847173 | 1.138761 |
| C | -3.087647 | -2.605669 | 0.242732 |
| H | -4.178901 | -3.830515 | 1.612504 |
| O | -2.028909 | -1.124647 | -1.295966 |
| O | -1.409261 | 0.883197 | 0.076298 |
| P | -0.712679 | -0.190395 | -0.975995 |
| O | 0.275474 | -0.919773 | -0.084466 |
| O | -0.264192 | 0.425683 | -2.247716 |
| H | 1.449813 | 0.245398 | 0.752235 |
| H | 1.291586 | -0.228267 | 6.608340 |
| C | 1.462472 | -0.052341 | 5.542699 |
| C | 1.895926 | 0.356639 | 2.802089 |
| C | 0.862014 | -0.879223 | 4.603472 |
| C | 2.259585 | 1.012729 | 5.120883 |
| C | 2.456090 | 1.214600 | 3.760387 |
| C | 1.050307 | -0.696104 | 3.224890 |
| H | 0.216932 | -1.707248 | 4.907472 |
| H | 2.712884 | 1.696242 | 5.842865 |
| H | 3.046236 | 2.074645 | 3.431569 |
| N | 2.156528 | 0.579434 | 1.424869 |
| C | 3.285436 | 1.119457 | 0.956140 |
| H | 3.993923 | 1.428233 | 1.725532 |
| C | 3.329837 | 1.914940 | -0.276412 |
| C | 3.437764 | 3.573968 | -2.527710 |
| C | 4.316956 | 2.908300 | -0.382313 |
| C | 2.401745 | 1.763058 | -1.309689 |
| C | 2.454328 | 2.591001 | -2.426347 |
| C | 4.369891 | 3.734115 | -1.500015 |
| H | 5.027420 | 3.059289 | 0.435206 |
| H | 1.621974 | 1.003153 | -1.279061 |
| H | 1.703846 | 2.456340 | -3.209341 |
| H | 5.128896 | 4.518055 | -1.559311 |
| H | 3.473070 | 4.229103 | -3.403074 |
| O | 0.426413 | -1.560369 | 2.418179 |
| H | 0.333832 | -1.288233 | 1.462619 |
| C | -2.035892 | -3.621839 | -0.014990 |
| C | 4.835392 | -0.484061 | 0.442567 |
| C | 3.814167 | -1.348927 | 0.062081 |
| O | 3.280442 | -1.351415 | -1.118874 |
| Si | 3.213964 | -1.983707 | -2.718650 |
| C | 1.833694 | -3.234011 | -2.779027 |
| C | 4.896338 | -2.745387 | -3.024255 |
| C | 2.813596 | -0.539699 | -3.816043 |
| O | 3.255377 | -2.091725 | 0.993543 |
| C | 2.335310 | -3.121819 | 0.642161 |
| H | 0.918549 | -2.795349 | -2.344203 |
| H | 2.065103 | -4.172292 | -2.249287 |
| H | 1.616118 | -3.493880 | -3.831201 |
| H | 5.697186 | -1.987014 | -2.980831 |
| H | 4.930121 | -3.218771 | -4.022104 |
| H | 5.121246 | -3.528436 | -2.277933 |
| H | 1.814422 | -0.147057 | -3.549358 |
| H | 2.785375 | -0.869002 | -4.871088 |
| H | 3.549761 | 0.276861 | -3.726389 |
| H | 1.938853 | -3.489683 | 1.594651 |
| H | 2.869674 | -3.934268 | 0.119516 |
| H | 1.516035 | -2.721644 | 0.029357 |
| C | -0.867890 | 3.615130 | -0.221514 |
| C | -0.178585 | 4.530561 | -1.026866 |
| C | 1.025437 | 5.090017 | -0.607757 |
| C | 1.547597 | 4.708663 | 0.622468 |
| C | 0.884094 | 3.810167 | 1.452616 |
| C | -0.322387 | 3.275906 | 1.029559 |
| H | -0.575293 | 4.788749 | -2.012208 |
| H | 1.575549 | 5.793116 | -1.233549 |
| N | 2.840226 | 5.247059 | 1.053824 |
| H | 1.309570 | 3.537490 | 2.419054 |
| H | -0.847598 | 2.577291 | 1.681874 |
| C | -1.318046 | -4.147004 | 1.067848 |
| C | -0.308797 | -5.081443 | 0.867242 |
| C | -0.018245 | -5.479750 | -0.432753 |
| C | -0.728546 | -4.994094 | -1.527617 |
| C | -1.733018 | -4.059781 | -1.312194 |
| H | -1.522870 | -3.782426 | 2.077076 |
| H | 0.269139 | -5.483022 | 1.700137 |
| N | 1.098132 | -6.407540 | -0.659143 |
| H | -0.474815 | -5.336163 | -2.531144 |
| H | -2.284244 | -3.653146 | -2.162388 |
| O | 3.312823 | 6.166346 | 0.422511 |
| O | 3.373601 | 4.729275 | 2.016246 |
| O | 1.741523 | -6.761716 | 0.306366 |
| O | 1.325659 | -6.751245 | -1.800414 |
| C | -4.403969 | 3.198494 | -1.603547 |
| C | -4.668308 | 1.833228 | -1.289889 |
| C | -5.399942 | 3.962464 | -2.271419 |
| C | -6.596722 | 3.396366 | -2.636955 |
| H | -5.191359 | 5.012522 | -2.498303 |
| H | -7.352294 | 3.992474 | -3.156122 |
| C | -5.910945 | 1.272682 | -1.693508 |
| H | -6.111289 | 0.219544 | -1.482361 |
| C | -6.848317 | 2.033035 | -2.351017 |
| H | -7.794554 | 1.580085 | -2.660019 |
| C | -4.910651 | -0.539407 | 0.923381 |
| C | -5.034755 | -1.840622 | 1.491879 |
| C | -5.783961 | 0.479305 | 1.400845 |
| C | -6.753244 | 0.204707 | 2.335796 |
| H | -5.677621 | 1.498202 | 1.026413 |
| H | -7.408500 | 1.007781 | 2.684805 |
| C | -6.055969 | -2.098324 | 2.447366 |
| C | -6.905838 | -1.101756 | 2.857289 |
| H | -6.143047 | -3.107901 | 2.860527 |
| H | -7.685589 | -1.308375 | 3.595529 |
| C | 5.462171 | -0.666634 | 1.805159 |
| H | 6.210761 | -1.482166 | 1.797915 |
| H | 5.992630 | 0.253320 | 2.109048 |
| H | 4.714159 | -0.905317 | 2.577217 |
| C | 5.717974 | 0.092807 | -0.633562 |
| H | 6.525788 | -0.619452 | -0.893342 |
| H | 5.160500 | 0.334169 | -1.551719 |
| H | 6.206476 | 1.019411 | -0.289356 |
| Charge: | 0 |
| Multiplicity: | 1 |