| Title: | Mannich_S_initial_TS464_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490120 |
| 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_S_initial_TS464_0 | |||
| C | -2.588817 | -3.533689 | 0.224856 |
| H | -3.152318 | -5.313103 | 1.267896 |
| C | -3.485241 | -4.350328 | 0.867712 |
| C | -4.340563 | -1.832152 | -0.095313 |
| C | -3.051222 | -2.286587 | -0.290506 |
| C | -3.908267 | 0.608908 | -0.106510 |
| C | -4.689745 | -0.452798 | -0.540019 |
| C | -5.442709 | 2.218264 | -1.036436 |
| C | -4.297815 | 1.967202 | -0.317827 |
| H | -5.758963 | 3.253158 | -1.200486 |
| O | -2.775212 | 0.376430 | 0.609468 |
| O | -2.165179 | -1.494504 | -0.954086 |
| P | -1.428446 | -0.271477 | -0.115125 |
| O | -0.839233 | 0.646307 | -1.130234 |
| O | -0.631196 | -0.853474 | 1.019966 |
| H | 4.132556 | -1.110825 | 1.336436 |
| H | 0.909844 | 3.560888 | 2.474916 |
| C | 1.649169 | 2.798791 | 2.212863 |
| C | 3.536153 | 0.861990 | 1.520082 |
| C | 1.250662 | 1.478523 | 2.034293 |
| C | 2.991105 | 3.157617 | 2.064143 |
| C | 3.929622 | 2.186213 | 1.731024 |
| C | 2.187491 | 0.491320 | 1.688762 |
| H | 0.205874 | 1.183245 | 2.150263 |
| H | 3.307630 | 4.191058 | 2.225667 |
| H | 4.981523 | 2.469664 | 1.645450 |
| N | 4.452611 | -0.157928 | 1.154874 |
| C | 5.615270 | 0.053728 | 0.531828 |
| H | 5.884785 | 1.106271 | 0.435343 |
| C | 6.751824 | -0.872768 | 0.644616 |
| C | 9.000704 | -2.534645 | 0.834636 |
| C | 8.046225 | -0.337438 | 0.552218 |
| C | 6.596858 | -2.251474 | 0.843719 |
| C | 7.716990 | -3.072414 | 0.935452 |
| C | 9.163839 | -1.162212 | 0.646603 |
| H | 8.179801 | 0.740592 | 0.422555 |
| H | 5.605409 | -2.705822 | 0.908443 |
| H | 7.581053 | -4.146928 | 1.083772 |
| H | 10.165891 | -0.729913 | 0.579521 |
| H | 9.876316 | -3.185850 | 0.907513 |
| O | 1.871702 | -0.791203 | 1.499699 |
| H | 0.870449 | -0.888214 | 1.352816 |
| C | -3.516325 | 3.079253 | 0.289007 |
| C | 5.474797 | -0.004262 | -1.756028 |
| C | 4.126646 | 0.332952 | -1.665637 |
| O | 3.724583 | 1.564832 | -1.554004 |
| Si | 2.947542 | 2.871469 | -2.373279 |
| C | 1.336503 | 3.184961 | -1.507248 |
| C | 2.782763 | 2.337560 | -4.159057 |
| C | 4.134946 | 4.299320 | -2.165721 |
| O | 3.246325 | -0.629896 | -1.534958 |
| C | 1.850184 | -0.329049 | -1.486890 |
| H | 1.533795 | 3.330724 | -0.430157 |
| H | 0.613459 | 2.355444 | -1.606458 |
| H | 0.869612 | 4.107610 | -1.898636 |
| H | 3.763304 | 2.063379 | -4.587712 |
| H | 2.367784 | 3.161042 | -4.767837 |
| H | 2.102608 | 1.474573 | -4.265178 |
| H | 3.705774 | 5.227617 | -2.583918 |
| H | 4.331426 | 4.475804 | -1.093157 |
| H | 5.098478 | 4.112274 | -2.670773 |
| H | 1.355339 | -1.247334 | -1.154299 |
| H | 1.488681 | -0.050373 | -2.488730 |
| H | 1.638866 | 0.476821 | -0.776135 |
| C | -1.128280 | -3.801682 | 0.192441 |
| C | -0.439245 | -3.879990 | 1.409217 |
| C | 0.948005 | -3.876007 | 1.443301 |
| C | 1.637674 | -3.829133 | 0.236664 |
| C | 0.983918 | -3.841921 | -0.993874 |
| C | -0.404343 | -3.816378 | -1.007362 |
| H | -1.001853 | -3.844028 | 2.344848 |
| H | 1.495271 | -3.849299 | 2.385376 |
| N | 3.088915 | -3.689961 | 0.258894 |
| H | 1.564748 | -3.822584 | -1.916828 |
| H | -0.935219 | -3.757855 | -1.959700 |
| C | -4.151489 | 3.985814 | 1.149939 |
| C | -3.440350 | 5.017756 | 1.755574 |
| C | -2.078975 | 5.128700 | 1.492925 |
| C | -1.426761 | 4.259585 | 0.623864 |
| C | -2.148941 | 3.238412 | 0.020323 |
| H | -5.215458 | 3.863366 | 1.370879 |
| H | -3.920416 | 5.719799 | 2.438369 |
| N | -1.303276 | 6.184056 | 2.158895 |
| H | -0.361694 | 4.384114 | 0.428427 |
| H | -1.641054 | 2.540966 | -0.651241 |
| O | 3.696462 | -3.816440 | -0.781903 |
| O | 3.617182 | -3.437892 | 1.328689 |
| O | -0.093537 | 6.148001 | 2.050802 |
| O | -1.911881 | 7.026999 | 2.780350 |
| C | -4.832315 | -3.949975 | 1.073326 |
| C | -5.259371 | -2.661440 | 0.634861 |
| C | -5.742135 | -4.790666 | 1.771462 |
| C | -7.016082 | -4.367812 | 2.059407 |
| H | -5.401289 | -5.781199 | 2.088395 |
| H | -7.706203 | -5.021009 | 2.600651 |
| C | -6.573690 | -2.240749 | 0.984308 |
| C | -7.426697 | -3.070274 | 1.672476 |
| H | -6.906363 | -1.239220 | 0.707283 |
| H | -8.430527 | -2.719982 | 1.929003 |
| C | -5.818780 | -0.181040 | -1.381176 |
| C | -6.202679 | 1.169770 | -1.617072 |
| C | -6.561821 | -1.213149 | -2.019876 |
| C | -7.641224 | -0.918927 | -2.817982 |
| H | -6.258131 | -2.252736 | -1.878033 |
| H | -8.192459 | -1.728961 | -3.304031 |
| C | -7.331308 | 1.443052 | -2.437693 |
| C | -8.040860 | 0.423653 | -3.023217 |
| H | -7.619126 | 2.485989 | -2.602685 |
| H | -8.904451 | 0.645038 | -3.656591 |
| C | 5.833940 | -1.411526 | -2.161841 |
| H | 5.715773 | -1.538935 | -3.255569 |
| H | 6.887734 | -1.626622 | -1.918653 |
| H | 5.204077 | -2.166753 | -1.667591 |
| C | 6.446190 | 1.079288 | -2.149716 |
| H | 6.462485 | 1.221144 | -3.248080 |
| H | 6.201357 | 2.052395 | -1.692833 |
| H | 7.471771 | 0.800507 | -1.852484 |
| Charge: | 0 |
| Multiplicity: | 1 |