| Title: | Mannich_R_initial_TS66_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490273 |
| 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_TS66_0 | |||
| C | -3.154789 | 2.617631 | 0.218172 |
| H | -4.418385 | 4.341971 | 0.134661 |
| C | -4.366580 | 3.249392 | 0.102149 |
| C | -4.259764 | 0.416613 | 0.051018 |
| C | -3.125069 | 1.196381 | 0.176420 |
| C | -3.151597 | -1.643082 | -0.754977 |
| C | -4.086457 | -1.064877 | 0.087308 |
| C | -3.448595 | -3.814123 | 0.233597 |
| C | -2.770182 | -3.013901 | -0.654218 |
| H | -3.185028 | -4.872984 | 0.318179 |
| O | -2.530746 | -0.881364 | -1.696449 |
| O | -1.896478 | 0.603952 | 0.199567 |
| P | -1.319889 | 0.164233 | -1.294669 |
| O | -0.047994 | -0.602326 | -0.967650 |
| O | -1.315624 | 1.272098 | -2.274834 |
| H | 1.161928 | 0.429353 | -0.210237 |
| H | 1.695120 | -0.624834 | 5.519331 |
| C | 1.732422 | -0.318250 | 4.470095 |
| C | 1.811773 | 0.440806 | 1.772454 |
| C | 1.166042 | -1.131248 | 3.492322 |
| C | 2.327705 | 0.889638 | 4.107574 |
| C | 2.349701 | 1.265508 | 2.766518 |
| C | 1.191534 | -0.777448 | 2.137792 |
| H | 0.686065 | -2.078506 | 3.751137 |
| H | 2.752505 | 1.553377 | 4.865445 |
| H | 2.772528 | 2.233220 | 2.481838 |
| N | 1.890617 | 0.811851 | 0.413251 |
| C | 2.922137 | 1.473587 | -0.146603 |
| H | 3.588287 | 1.971339 | 0.562102 |
| C | 2.694092 | 2.264675 | -1.377742 |
| C | 2.241672 | 3.892272 | -3.608104 |
| C | 3.443216 | 3.434389 | -1.565990 |
| C | 1.727403 | 1.910647 | -2.325377 |
| C | 1.496824 | 2.726333 | -3.428817 |
| C | 3.217155 | 4.245292 | -2.674243 |
| H | 4.184595 | 3.733174 | -0.818855 |
| H | 1.119167 | 1.014204 | -2.206077 |
| H | 0.706806 | 2.447469 | -4.129915 |
| H | 3.791103 | 5.167550 | -2.794801 |
| H | 2.054277 | 4.536007 | -4.472527 |
| O | 0.696448 | -1.665265 | 1.263604 |
| H | 0.376618 | -1.287717 | 0.389521 |
| C | -1.547969 | -3.474964 | -1.362535 |
| C | 4.314061 | 0.050477 | -0.871214 |
| C | 4.865185 | -0.085827 | 0.409611 |
| O | 4.438496 | -0.929073 | 1.292142 |
| Si | 4.729539 | -2.586053 | 1.742019 |
| C | 3.356212 | -3.642436 | 1.081946 |
| C | 4.775613 | -2.508379 | 3.603535 |
| C | 6.383299 | -2.993734 | 0.964941 |
| O | 5.777635 | 0.784506 | 0.805368 |
| C | 6.132634 | 0.837907 | 2.180969 |
| H | 3.361732 | -4.623279 | 1.592437 |
| H | 3.478818 | -3.821102 | -0.000041 |
| H | 2.371923 | -3.166031 | 1.243189 |
| H | 4.856656 | -3.521954 | 4.035371 |
| H | 3.845839 | -2.046251 | 3.980217 |
| H | 5.628792 | -1.912138 | 3.970568 |
| H | 6.678717 | -4.029717 | 1.210633 |
| H | 7.188934 | -2.323600 | 1.313661 |
| H | 6.324434 | -2.922347 | -0.136225 |
| H | 6.705349 | -0.058011 | 2.471198 |
| H | 5.232707 | 0.924099 | 2.812410 |
| H | 6.763868 | 1.729888 | 2.286752 |
| C | -1.850500 | 3.320594 | 0.365775 |
| C | -1.307632 | 4.061131 | -0.690156 |
| C | -0.046710 | 4.639583 | -0.575209 |
| C | 0.671453 | 4.444149 | 0.599968 |
| C | 0.159724 | 3.710376 | 1.666483 |
| C | -1.106426 | 3.156654 | 1.542541 |
| H | -1.858395 | 4.138066 | -1.629648 |
| H | 0.399906 | 5.200693 | -1.397588 |
| N | 2.018120 | 5.003553 | 0.709697 |
| H | 0.746187 | 3.574638 | 2.575118 |
| H | -1.516420 | 2.562091 | 2.362501 |
| C | -0.529209 | -4.069675 | -0.606061 |
| C | 0.705094 | -4.361054 | -1.172044 |
| C | 0.915268 | -4.047027 | -2.509360 |
| C | -0.093493 | -3.507890 | -3.303777 |
| C | -1.324379 | -3.227938 | -2.725292 |
| H | -0.681666 | -4.241221 | 0.462015 |
| H | 1.507936 | -4.795991 | -0.578581 |
| N | 2.247423 | -4.251341 | -3.089613 |
| H | 0.103374 | -3.289679 | -4.353953 |
| H | -2.109617 | -2.771905 | -3.329715 |
| O | 2.303981 | 5.946325 | 0.008039 |
| O | 2.789113 | 4.478034 | 1.495448 |
| O | 3.156573 | -4.547474 | -2.335834 |
| O | 2.375907 | -4.101896 | -4.283772 |
| C | -5.565016 | 2.506075 | -0.087225 |
| C | -5.517480 | 1.080632 | -0.131658 |
| C | -6.812714 | 3.164939 | -0.261531 |
| C | -7.962550 | 2.452202 | -0.498580 |
| H | -6.838389 | 4.258019 | -0.214308 |
| H | -8.914800 | 2.971951 | -0.636535 |
| C | -6.721412 | 0.373985 | -0.405204 |
| H | -6.691188 | -0.715094 | -0.483899 |
| C | -7.910268 | 1.040479 | -0.582515 |
| H | -8.821837 | 0.475476 | -0.796977 |
| C | -4.739601 | -1.892814 | 1.061216 |
| C | -4.452258 | -3.289663 | 1.088593 |
| C | -5.638708 | -1.377772 | 2.037715 |
| C | -6.259504 | -2.207664 | 2.940484 |
| H | -5.833252 | -0.304535 | 2.072483 |
| H | -6.946080 | -1.784862 | 3.679471 |
| C | -5.121036 | -4.124906 | 2.025549 |
| C | -6.013039 | -3.601273 | 2.927992 |
| H | -4.899586 | -5.196707 | 2.022088 |
| H | -6.519112 | -4.252186 | 3.646412 |
| C | 5.155181 | 0.748637 | -1.916413 |
| H | 5.945345 | 0.064813 | -2.279551 |
| H | 4.534676 | 1.032811 | -2.780584 |
| H | 5.642282 | 1.655588 | -1.528541 |
| C | 3.425589 | -1.065434 | -1.364264 |
| H | 4.016531 | -1.944637 | -1.683077 |
| H | 2.705263 | -1.397262 | -0.600594 |
| H | 2.846574 | -0.726435 | -2.239491 |
| Charge: | 0 |
| Multiplicity: | 1 |