| Title: | Mannich_S_initial_TS22_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489934 |
| 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_TS22_0 | |||
| C | -2.655965 | 2.882822 | -0.475591 |
| H | -3.103413 | 4.250853 | -2.055606 |
| C | -3.380861 | 3.315806 | -1.559283 |
| C | -4.062796 | 0.856759 | -0.344436 |
| C | -3.057399 | 1.665068 | 0.153174 |
| C | -3.188387 | -1.335089 | 0.403236 |
| C | -4.274540 | -0.485450 | 0.273939 |
| C | -4.559659 | -3.163266 | 1.163869 |
| C | -3.317340 | -2.690577 | 0.827127 |
| H | -4.681078 | -4.204106 | 1.478713 |
| O | -1.935905 | -0.909548 | 0.072166 |
| O | -2.375042 | 1.250358 | 1.258882 |
| P | -1.143798 | 0.176499 | 1.048519 |
| O | -0.769499 | -0.358760 | 2.379094 |
| O | -0.111642 | 0.783218 | 0.125886 |
| H | 1.515403 | 1.277609 | 0.060375 |
| H | 3.677285 | 1.884380 | -5.384478 |
| C | 3.438958 | 1.770371 | -4.323291 |
| C | 2.798466 | 1.444827 | -1.601523 |
| C | 2.156842 | 1.402764 | -3.938042 |
| C | 4.403537 | 2.022953 | -3.346954 |
| C | 4.070845 | 1.871978 | -2.006530 |
| C | 1.801272 | 1.248248 | -2.588652 |
| H | 1.369943 | 1.225172 | -4.675491 |
| H | 5.406463 | 2.359131 | -3.622173 |
| H | 4.815788 | 2.123906 | -1.249652 |
| N | 2.507348 | 1.266228 | -0.227874 |
| C | 3.423806 | 1.010688 | 0.720996 |
| H | 4.456179 | 1.050196 | 0.370710 |
| C | 3.228733 | 1.514149 | 2.095176 |
| C | 2.959267 | 2.538693 | 4.687028 |
| C | 4.342270 | 2.022009 | 2.778329 |
| C | 1.977409 | 1.528731 | 2.723248 |
| C | 1.848727 | 2.028431 | 4.014538 |
| C | 4.206921 | 2.537739 | 4.064620 |
| H | 5.318929 | 2.045355 | 2.285862 |
| H | 1.098889 | 1.109189 | 2.232622 |
| H | 0.865976 | 2.009163 | 4.493165 |
| H | 5.078839 | 2.951810 | 4.577749 |
| H | 2.852641 | 2.941793 | 5.698029 |
| O | 0.527133 | 0.913559 | -2.356753 |
| H | 0.244193 | 0.852130 | -1.400306 |
| C | -2.068918 | -3.505920 | 0.833702 |
| C | 3.694376 | -1.114760 | 1.217607 |
| C | 3.107622 | -1.507799 | 0.010597 |
| O | 3.731405 | -1.551518 | -1.125673 |
| Si | 4.756510 | -2.551819 | -2.094478 |
| C | 5.391074 | -3.929424 | -1.009101 |
| C | 6.073259 | -1.382204 | -2.706534 |
| C | 3.682464 | -3.178034 | -3.486456 |
| O | 1.809844 | -1.673367 | -0.015539 |
| C | 1.134694 | -1.988258 | -1.231283 |
| H | 6.064648 | -3.557034 | -0.219193 |
| H | 5.956647 | -4.654206 | -1.623055 |
| H | 4.559976 | -4.478802 | -0.531376 |
| H | 6.694335 | -0.997122 | -1.878959 |
| H | 5.606183 | -0.518558 | -3.213022 |
| H | 6.742180 | -1.887306 | -3.426357 |
| H | 2.970284 | -3.942883 | -3.131101 |
| H | 3.115490 | -2.348884 | -3.945711 |
| H | 4.305876 | -3.640158 | -4.273319 |
| H | 1.411286 | -3.002111 | -1.560390 |
| H | 1.370812 | -1.256373 | -2.014280 |
| H | 0.065403 | -1.943650 | -0.987476 |
| C | -1.380440 | 3.527750 | -0.061845 |
| C | -0.380629 | 3.710721 | -1.028299 |
| C | 0.906266 | 4.089505 | -0.663351 |
| C | 1.177687 | 4.308403 | 0.682753 |
| C | 0.186224 | 4.220258 | 1.655473 |
| C | -1.090550 | 3.822785 | 1.277540 |
| H | -0.588711 | 3.462943 | -2.071841 |
| H | 1.705016 | 4.170057 | -1.402104 |
| N | 2.556559 | 4.593172 | 1.098838 |
| H | 0.436786 | 4.421574 | 2.697518 |
| H | -1.860844 | 3.695111 | 2.040148 |
| C | -1.108568 | -3.297595 | 1.830668 |
| C | 0.159066 | -3.853784 | 1.715419 |
| C | 0.452407 | -4.624073 | 0.595174 |
| C | -0.508595 | -4.921091 | -0.368731 |
| C | -1.775168 | -4.362173 | -0.236498 |
| H | -1.317961 | -2.609901 | 2.651283 |
| H | 0.934292 | -3.635866 | 2.449113 |
| N | 1.844040 | -5.013069 | 0.355597 |
| H | -0.245323 | -5.535264 | -1.230743 |
| H | -2.528571 | -4.537657 | -1.009113 |
| O | 2.732982 | 5.018034 | 2.219214 |
| O | 3.443349 | 4.371371 | 0.298090 |
| O | 2.128656 | -5.448439 | -0.745085 |
| O | 2.651200 | -4.838799 | 1.244275 |
| C | -4.451977 | 2.551441 | -2.092577 |
| C | -4.768630 | 1.283723 | -1.520547 |
| C | -5.164908 | 3.001194 | -3.237841 |
| C | -6.129379 | 2.218457 | -3.822385 |
| H | -4.918609 | 3.982511 | -3.654917 |
| H | -6.668557 | 2.572879 | -4.705284 |
| C | -5.744548 | 0.481382 | -2.176155 |
| C | -6.407366 | 0.937041 | -3.290882 |
| H | -5.965274 | -0.515550 | -1.791708 |
| H | -7.152369 | 0.299023 | -3.774752 |
| C | -5.552830 | -0.952167 | 0.728776 |
| C | -5.694117 | -2.305507 | 1.155842 |
| C | -6.690776 | -0.101056 | 0.800550 |
| C | -7.904775 | -0.575544 | 1.235817 |
| H | -6.587559 | 0.947583 | 0.512630 |
| H | -8.763260 | 0.099911 | 1.288915 |
| C | -6.966417 | -2.770186 | 1.587932 |
| C | -8.051124 | -1.928764 | 1.623988 |
| H | -7.063323 | -3.813350 | 1.904291 |
| H | -9.023179 | -2.296541 | 1.964127 |
| C | 2.924247 | -1.417907 | 2.482658 |
| H | 1.849503 | -1.196307 | 2.389832 |
| H | 3.039924 | -2.490378 | 2.731481 |
| H | 3.325037 | -0.834115 | 3.326931 |
| C | 5.195643 | -1.171941 | 1.350090 |
| H | 5.524102 | -2.168700 | 1.699489 |
| H | 5.717748 | -0.948708 | 0.405128 |
| H | 5.532376 | -0.441760 | 2.107413 |
| Charge: | 0 |
| Multiplicity: | 1 |