| Title: | Mannich_S_initial_TS111_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489977 |
| 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_TS111_0 | |||
| C | 2.867018 | 2.533913 | 1.099804 |
| H | 4.220787 | 3.992909 | 1.877938 |
| C | 4.097224 | 2.960850 | 1.535663 |
| C | 3.818159 | 0.329076 | 0.555218 |
| C | 2.741980 | 1.189642 | 0.642933 |
| C | 2.629874 | -1.839906 | 0.227726 |
| C | 3.640820 | -0.971264 | -0.150614 |
| C | 3.290201 | -3.456041 | -1.427928 |
| C | 2.434817 | -3.105830 | -0.407102 |
| H | 3.195192 | -4.438329 | -1.899959 |
| O | 1.808376 | -1.512529 | 1.261025 |
| O | 1.518036 | 0.763070 | 0.222197 |
| P | 0.691363 | -0.300392 | 1.193923 |
| O | -0.486515 | -0.699929 | 0.313982 |
| O | 0.471399 | 0.208284 | 2.564664 |
| H | -1.638224 | 0.775186 | 0.271856 |
| H | -5.380705 | 0.858406 | 4.761477 |
| C | -4.772345 | 0.979747 | 3.860985 |
| C | -3.209101 | 1.259581 | 1.554577 |
| C | -4.045234 | -0.097811 | 3.370943 |
| C | -4.706803 | 2.214568 | 3.214008 |
| C | -3.916856 | 2.349091 | 2.077944 |
| C | -3.253824 | 0.014750 | 2.219907 |
| H | -4.066361 | -1.070972 | 3.867808 |
| H | -5.252003 | 3.078962 | 3.600935 |
| H | -3.835915 | 3.324577 | 1.590493 |
| N | -2.443549 | 1.407407 | 0.372455 |
| C | -2.786829 | 2.174208 | -0.675364 |
| H | -3.603446 | 2.872484 | -0.478792 |
| C | -1.752565 | 2.684429 | -1.598453 |
| C | 0.177782 | 3.768831 | -3.314383 |
| C | -1.995682 | 3.888036 | -2.275655 |
| C | -0.526257 | 2.034906 | -1.784716 |
| C | 0.431616 | 2.576390 | -2.636425 |
| C | -1.037762 | 4.427911 | -3.128258 |
| H | -2.933550 | 4.425274 | -2.109043 |
| H | -0.288529 | 1.113875 | -1.250613 |
| H | 1.389734 | 2.062899 | -2.754215 |
| H | -1.237292 | 5.375982 | -3.634494 |
| H | 0.935421 | 4.194425 | -3.978729 |
| O | -2.652741 | -1.100923 | 1.784270 |
| H | -1.857523 | -0.959110 | 1.201217 |
| C | 1.346887 | -4.032700 | 0.001548 |
| C | -4.153949 | 1.125405 | -1.990585 |
| C | -3.352546 | -0.019534 | -1.969948 |
| O | -3.384236 | -0.868688 | -0.992041 |
| Si | -4.228600 | -2.366834 | -0.701282 |
| C | -2.948802 | -3.568399 | -0.096453 |
| C | -4.902895 | -2.821911 | -2.393547 |
| C | -5.626232 | -2.075219 | 0.495938 |
| O | -2.417308 | -0.165555 | -2.883944 |
| C | -1.419465 | -1.176748 | -2.726640 |
| H | -2.751015 | -3.416188 | 0.976804 |
| H | -1.995181 | -3.424863 | -0.631296 |
| H | -3.282832 | -4.608858 | -0.259545 |
| H | -4.102914 | -2.980757 | -3.138006 |
| H | -5.578759 | -2.037577 | -2.780198 |
| H | -5.485230 | -3.758915 | -2.328693 |
| H | -6.444013 | -1.486601 | 0.047646 |
| H | -6.041152 | -3.054329 | 0.799694 |
| H | -5.278915 | -1.560119 | 1.406524 |
| H | -1.847611 | -2.167247 | -2.954506 |
| H | -1.000673 | -1.163255 | -1.706553 |
| H | -0.645661 | -0.932680 | -3.466506 |
| C | 1.692936 | 3.442645 | 0.994765 |
| C | 0.517626 | 3.196269 | 1.718362 |
| C | -0.613466 | 3.972810 | 1.503310 |
| C | -0.555496 | 5.002565 | 0.568689 |
| C | 0.614720 | 5.310710 | -0.116601 |
| C | 1.738172 | 4.521887 | 0.103183 |
| H | 0.473907 | 2.355618 | 2.416660 |
| H | -1.539662 | 3.764531 | 2.040228 |
| N | -1.775984 | 5.741228 | 0.238934 |
| H | 0.621877 | 6.128136 | -0.837831 |
| H | 2.653445 | 4.715349 | -0.462859 |
| C | 0.648702 | -4.750646 | -0.983877 |
| C | -0.347097 | -5.658338 | -0.646903 |
| C | -0.651174 | -5.843775 | 0.696436 |
| C | 0.020806 | -5.155416 | 1.700475 |
| C | 1.015084 | -4.249953 | 1.348660 |
| H | 0.875541 | -4.579034 | -2.039443 |
| H | -0.904917 | -6.203723 | -1.408818 |
| N | -1.741362 | -6.758008 | 1.060583 |
| H | -0.244293 | -5.328192 | 2.744266 |
| H | 1.539385 | -3.702418 | 2.132051 |
| O | -1.675320 | 6.736925 | -0.442271 |
| O | -2.836115 | 5.293818 | 0.638090 |
| O | -1.879383 | -7.033241 | 2.231283 |
| O | -2.446128 | -7.176835 | 0.163870 |
| C | 5.209440 | 2.077793 | 1.594595 |
| C | 5.073515 | 0.743789 | 1.112307 |
| C | 6.455353 | 2.500146 | 2.133423 |
| C | 7.518796 | 1.634907 | 2.214438 |
| H | 6.548511 | 3.528932 | 2.494596 |
| H | 8.470538 | 1.969037 | 2.636725 |
| C | 6.187368 | -0.132992 | 1.228024 |
| C | 7.375953 | 0.300477 | 1.765134 |
| H | 6.086853 | -1.168720 | 0.896007 |
| H | 8.216241 | -0.393977 | 1.852822 |
| C | 4.458899 | -1.306716 | -1.282929 |
| C | 4.296653 | -2.578604 | -1.901324 |
| C | 5.410575 | -0.408576 | -1.844676 |
| C | 6.183157 | -0.775233 | -2.920609 |
| H | 5.521250 | 0.590234 | -1.419607 |
| H | 6.903810 | -0.064532 | -3.334975 |
| C | 5.123360 | -2.938177 | -3.001544 |
| C | 6.052737 | -2.059964 | -3.500271 |
| H | 4.995752 | -3.927428 | -3.451905 |
| H | 6.680925 | -2.342687 | -4.349485 |
| C | -4.245081 | 1.911914 | -3.274310 |
| H | -4.566431 | 2.947715 | -3.072686 |
| H | -3.288564 | 1.944337 | -3.815155 |
| H | -5.004204 | 1.461528 | -3.942431 |
| C | -5.397989 | 1.128345 | -1.130736 |
| H | -6.219252 | 0.566631 | -1.616622 |
| H | -5.223055 | 0.691957 | -0.135948 |
| H | -5.759672 | 2.160897 | -0.984821 |
| Charge: | 0 |
| Multiplicity: | 1 |