| Title: | Mannich_R_initial_TS40_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490263 |
| 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_TS40_1 | |||
| C | 1.761735 | 3.436417 | 0.149341 |
| H | 2.026871 | 5.032166 | 1.550041 |
| C | 2.422580 | 4.087232 | 1.165614 |
| C | 3.493249 | 1.676553 | 0.168163 |
| C | 2.335593 | 2.228390 | -0.349805 |
| C | 3.146427 | -0.686663 | -0.494082 |
| C | 4.000901 | 0.399610 | -0.409522 |
| C | 4.883763 | -2.115024 | -1.351608 |
| C | 3.576811 | -1.961848 | -0.962132 |
| H | 5.232648 | -3.090809 | -1.703045 |
| O | 1.851511 | -0.565949 | -0.083184 |
| O | 1.699516 | 1.581871 | -1.367009 |
| P | 0.756541 | 0.277890 | -1.007490 |
| O | 0.427976 | -0.418488 | -2.272451 |
| O | -0.302189 | 0.696764 | -0.002281 |
| H | -1.281290 | 0.105001 | 1.309203 |
| H | -6.018274 | 3.359416 | 2.470480 |
| C | -5.213632 | 2.629005 | 2.349537 |
| C | -3.149251 | 0.774459 | 2.001527 |
| C | -4.409778 | 2.680716 | 1.215438 |
| C | -4.981801 | 1.664254 | 3.330434 |
| C | -3.942695 | 0.755648 | 3.154408 |
| C | -3.366921 | 1.765078 | 1.018729 |
| H | -4.575838 | 3.442481 | 0.449248 |
| H | -5.590138 | 1.629681 | 4.237649 |
| H | -3.727552 | 0.019547 | 3.933896 |
| N | -2.125638 | -0.187122 | 1.830729 |
| C | -2.245366 | -1.474975 | 2.169043 |
| H | -3.176623 | -1.740758 | 2.677138 |
| C | -1.057944 | -2.253070 | 2.562757 |
| C | 1.159965 | -3.698603 | 3.479158 |
| C | -1.231774 | -3.423463 | 3.317098 |
| C | 0.242217 | -1.811070 | 2.281206 |
| C | 1.340408 | -2.529734 | 2.739435 |
| C | -0.130036 | -4.145609 | 3.767199 |
| H | -2.240610 | -3.762964 | 3.566089 |
| H | 0.419960 | -0.901662 | 1.706031 |
| H | 2.344162 | -2.161448 | 2.512763 |
| H | -0.280242 | -5.055217 | 4.354702 |
| H | 2.026464 | -4.260274 | 3.840581 |
| O | -2.683034 | 1.846102 | -0.125791 |
| H | -1.795281 | 1.390539 | -0.138592 |
| C | 2.591182 | -3.079326 | -1.016360 |
| C | -2.842996 | -2.692183 | 0.343736 |
| C | -3.931882 | -1.840522 | 0.200142 |
| O | -3.881825 | -0.730627 | -0.471730 |
| Si | -4.155274 | -0.269371 | -2.134980 |
| C | -2.634684 | 0.433179 | -2.931566 |
| C | -5.511155 | 1.012442 | -2.064093 |
| C | -4.707698 | -1.875776 | -2.929429 |
| O | -5.038226 | -2.083386 | 0.894238 |
| C | -6.090630 | -1.130805 | 0.881308 |
| H | -2.811355 | 0.463049 | -4.023723 |
| H | -1.706346 | -0.138316 | -2.756569 |
| H | -2.468061 | 1.468039 | -2.589186 |
| H | -5.686662 | 1.420055 | -3.076212 |
| H | -5.196066 | 1.853459 | -1.423118 |
| H | -6.469757 | 0.621776 | -1.683721 |
| H | -4.988095 | -1.709064 | -3.984984 |
| H | -5.583176 | -2.311995 | -2.415435 |
| H | -3.895247 | -2.624278 | -2.914934 |
| H | -6.598101 | -1.129184 | -0.097336 |
| H | -5.716633 | -0.119710 | 1.110468 |
| H | -6.795005 | -1.458895 | 1.657320 |
| C | 0.454131 | 3.922547 | -0.362522 |
| C | -0.513304 | 4.382038 | 0.543566 |
| C | -1.772663 | 4.779269 | 0.112053 |
| C | -2.068748 | 4.692231 | -1.242605 |
| C | -1.124581 | 4.273148 | -2.173848 |
| C | 0.137029 | 3.900126 | -1.730272 |
| H | -0.292998 | 4.383804 | 1.614152 |
| H | -2.537926 | 5.104309 | 0.817292 |
| N | -3.431019 | 4.985269 | -1.698405 |
| H | -1.390098 | 4.226454 | -3.230411 |
| H | 0.877058 | 3.559788 | -2.454752 |
| C | 1.700354 | -3.174309 | -2.092994 |
| C | 0.715808 | -4.153857 | -2.106960 |
| C | 0.617649 | -5.022588 | -1.024326 |
| C | 1.514443 | -4.981000 | 0.037405 |
| C | 2.511395 | -4.010698 | 0.024599 |
| H | 1.740206 | -2.435749 | -2.894734 |
| H | -0.003457 | -4.218645 | -2.923441 |
| N | -0.517708 | -5.952340 | -0.957586 |
| H | 1.404893 | -5.678293 | 0.868513 |
| H | 3.215941 | -3.948487 | 0.857498 |
| O | -4.232372 | 5.382554 | -0.874601 |
| O | -3.688894 | 4.801596 | -2.867903 |
| O | -1.360369 | -5.876726 | -1.827887 |
| O | -0.563956 | -6.724139 | -0.023013 |
| C | 3.596694 | 3.554865 | 1.758120 |
| C | 4.124075 | 2.318149 | 1.285965 |
| C | 4.230065 | 4.215837 | 2.846630 |
| C | 5.320875 | 3.662367 | 3.469873 |
| H | 3.821910 | 5.172182 | 3.187884 |
| H | 5.797164 | 4.176508 | 4.309270 |
| C | 5.236577 | 1.757058 | 1.973709 |
| H | 5.628065 | 0.788706 | 1.656419 |
| C | 5.817857 | 2.410879 | 3.033805 |
| H | 6.670072 | 1.957232 | 3.547718 |
| C | 5.338706 | 0.260055 | -0.910022 |
| C | 5.785543 | -1.017331 | -1.356889 |
| C | 6.238002 | 1.358811 | -1.011340 |
| C | 7.515565 | 1.187824 | -1.487655 |
| H | 5.899947 | 2.353721 | -0.714533 |
| H | 8.185439 | 2.049149 | -1.561495 |
| C | 7.117283 | -1.165709 | -1.832478 |
| C | 7.969012 | -0.090544 | -1.892229 |
| H | 7.448130 | -2.154999 | -2.163300 |
| H | 8.989511 | -0.214801 | -2.265018 |
| C | -3.067476 | -4.101061 | 0.827688 |
| H | -2.125162 | -4.541174 | 1.193520 |
| H | -3.822945 | -4.162954 | 1.627407 |
| H | -3.407946 | -4.738577 | -0.010013 |
| C | -1.661898 | -2.460964 | -0.552588 |
| H | -1.779485 | -2.982495 | -1.520351 |
| H | -1.502316 | -1.394745 | -0.759151 |
| H | -0.741289 | -2.852609 | -0.087482 |
| Charge: | 0 |
| Multiplicity: | 1 |