| Title: | Mannich_S_initial_TS63_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489951 |
| 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_TS63_0 | |||
| C | 4.031448 | 0.919860 | 0.707327 |
| H | 5.980491 | 1.441194 | 1.408591 |
| C | 5.322267 | 0.629376 | 1.084224 |
| C | 3.651274 | -1.463167 | 0.217363 |
| C | 3.194347 | -0.156959 | 0.284018 |
| C | 1.516532 | -2.726635 | 0.205973 |
| C | 2.774230 | -2.535214 | -0.334910 |
| C | 1.115742 | -4.659316 | -1.156688 |
| C | 0.656203 | -3.797214 | -0.186059 |
| H | 0.505104 | -5.516830 | -1.454230 |
| O | 1.083108 | -1.872429 | 1.171982 |
| O | 1.923028 | 0.129549 | -0.122852 |
| P | 0.620520 | -0.341349 | 0.787954 |
| O | -0.519179 | -0.368690 | -0.224395 |
| O | 0.468856 | 0.417304 | 2.050175 |
| H | -1.407995 | 1.187311 | 0.312333 |
| H | -5.482871 | 0.093187 | 4.343254 |
| C | -4.778599 | 0.464426 | 3.593974 |
| C | -2.976418 | 1.381517 | 1.655893 |
| C | -4.211905 | -0.423433 | 2.687276 |
| C | -4.427089 | 1.814285 | 3.558842 |
| C | -3.519076 | 2.256076 | 2.603602 |
| C | -3.307473 | 0.008637 | 1.709004 |
| H | -4.461470 | -1.486712 | 2.721552 |
| H | -4.839512 | 2.518535 | 4.285833 |
| H | -3.211423 | 3.305375 | 2.597502 |
| N | -2.102028 | 1.859988 | 0.654334 |
| C | -2.206701 | 3.043332 | 0.016484 |
| H | -2.839852 | 3.775754 | 0.525861 |
| C | -1.008192 | 3.629897 | -0.634206 |
| C | 1.161077 | 4.820870 | -1.953768 |
| C | -0.897595 | 5.024503 | -0.713491 |
| C | 0.009230 | 2.840354 | -1.187375 |
| C | 1.083324 | 3.432467 | -1.843556 |
| C | 0.174216 | 5.617851 | -1.374580 |
| H | -1.657664 | 5.658355 | -0.247923 |
| H | -0.018450 | 1.751677 | -1.106866 |
| H | 1.874896 | 2.798242 | -2.251275 |
| H | 0.253452 | 6.707355 | -1.415612 |
| H | 2.009861 | 5.287717 | -2.460844 |
| O | -2.856377 | -0.913211 | 0.839744 |
| H | -1.980308 | -0.700867 | 0.413674 |
| C | -0.701238 | -3.952088 | 0.401949 |
| C | -3.628624 | 2.974397 | -1.500329 |
| C | -3.097598 | 1.799021 | -2.056831 |
| O | -3.358815 | 0.633853 | -1.564900 |
| Si | -4.445069 | -0.657138 | -2.016474 |
| C | -3.336836 | -2.080572 | -2.474760 |
| C | -5.354002 | 0.055895 | -3.495053 |
| C | -5.606543 | -1.044495 | -0.618202 |
| O | -2.176726 | 1.893674 | -2.986198 |
| C | -1.389949 | 0.754123 | -3.339046 |
| H | -3.911574 | -3.023183 | -2.494545 |
| H | -2.545220 | -2.181763 | -1.713435 |
| H | -2.863303 | -1.948225 | -3.461912 |
| H | -4.659346 | 0.384562 | -4.288928 |
| H | -5.977319 | 0.920864 | -3.205654 |
| H | -6.025131 | -0.704145 | -3.934408 |
| H | -6.479943 | -1.596264 | -1.011672 |
| H | -5.110984 | -1.674666 | 0.136027 |
| H | -5.976480 | -0.135575 | -0.114743 |
| H | -1.946864 | 0.129854 | -4.056412 |
| H | -1.112435 | 0.170950 | -2.445354 |
| H | -0.492938 | 1.161052 | -3.823949 |
| C | 3.560532 | 2.332627 | 0.726662 |
| C | 2.423942 | 2.717525 | 1.451961 |
| C | 2.032219 | 4.050988 | 1.492859 |
| C | 2.779735 | 4.996664 | 0.801256 |
| C | 3.917885 | 4.649037 | 0.080801 |
| C | 4.302738 | 3.313817 | 0.051112 |
| H | 1.826032 | 1.969217 | 1.980177 |
| H | 1.142988 | 4.357846 | 2.044161 |
| N | 2.325501 | 6.391812 | 0.781044 |
| H | 4.474972 | 5.417287 | -0.456449 |
| H | 5.188323 | 3.021469 | -0.520220 |
| C | -1.763892 | -4.357863 | -0.420095 |
| C | -3.057715 | -4.465040 | 0.072470 |
| C | -3.290959 | -4.159761 | 1.407022 |
| C | -2.258705 | -3.792156 | 2.262727 |
| C | -0.968616 | -3.695483 | 1.757560 |
| H | -1.585021 | -4.550922 | -1.480631 |
| H | -3.890585 | -4.754421 | -0.568905 |
| N | -4.668904 | -4.193605 | 1.908909 |
| H | -2.472986 | -3.565895 | 3.307618 |
| H | -0.161777 | -3.391776 | 2.423761 |
| O | 2.895269 | 7.158837 | 0.031620 |
| O | 1.392279 | 6.695177 | 1.492472 |
| O | -4.851466 | -3.939199 | 3.081430 |
| O | -5.551092 | -4.463589 | 1.120473 |
| C | 5.810940 | -0.700864 | 1.127791 |
| C | 4.963267 | -1.767427 | 0.715721 |
| C | 7.120183 | -0.986919 | 1.603454 |
| C | 7.569085 | -2.280907 | 1.694726 |
| H | 7.760636 | -0.153576 | 1.908233 |
| H | 8.575464 | -2.491738 | 2.066911 |
| C | 5.449161 | -3.098801 | 0.849709 |
| C | 6.714685 | -3.346961 | 1.324611 |
| H | 4.800446 | -3.935537 | 0.584206 |
| H | 7.061362 | -4.379332 | 1.425209 |
| C | 3.194267 | -3.377527 | -1.417421 |
| C | 2.362419 | -4.466684 | -1.805107 |
| C | 4.399349 | -3.160169 | -2.142308 |
| C | 4.772274 | -4.000756 | -3.163651 |
| H | 5.029930 | -2.306631 | -1.885883 |
| H | 5.700511 | -3.810222 | -3.709702 |
| C | 2.783912 | -5.330267 | -2.853993 |
| C | 3.964599 | -5.108093 | -3.518218 |
| H | 2.141608 | -6.172270 | -3.130151 |
| H | 4.277290 | -5.774945 | -4.326522 |
| C | -3.508394 | 4.249711 | -2.300798 |
| H | -3.612651 | 5.128860 | -1.642506 |
| H | -2.548060 | 4.326180 | -2.829683 |
| H | -4.322427 | 4.304801 | -3.048224 |
| C | -4.913968 | 2.835320 | -0.710852 |
| H | -5.785651 | 2.751648 | -1.387687 |
| H | -4.905499 | 1.961354 | -0.043357 |
| H | -5.077954 | 3.730194 | -0.086146 |
| Charge: | 0 |
| Multiplicity: | 1 |