| Title: | Mannich_R_initial_TS269_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490368 |
| 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_TS269_0 | |||
| C | -3.174145 | 2.225168 | -1.063236 |
| H | -4.587390 | 3.653215 | -1.793098 |
| C | -4.405943 | 2.603844 | -1.540802 |
| C | -3.989326 | -0.081014 | -0.783412 |
| C | -2.968730 | 0.853554 | -0.730989 |
| C | -2.652643 | -2.155875 | -0.531224 |
| C | -3.762898 | -1.418381 | -0.165174 |
| C | -3.132949 | -3.869124 | 1.082865 |
| C | -2.285287 | -3.369459 | 0.122054 |
| H | -2.890199 | -4.812874 | 1.580720 |
| O | -1.854600 | -1.696535 | -1.537082 |
| O | -1.735312 | 0.482570 | -0.287439 |
| P | -0.786258 | -0.478341 | -1.255609 |
| O | 0.289677 | -0.951750 | -0.287300 |
| O | -0.432002 | 0.151479 | -2.547066 |
| H | 1.136195 | 0.482675 | 0.353468 |
| H | -1.439203 | 2.373330 | 5.230273 |
| C | -0.847450 | 2.159417 | 4.335814 |
| C | 0.663264 | 1.581954 | 2.051028 |
| C | -0.803328 | 0.864952 | 3.832111 |
| C | -0.150787 | 3.181670 | 3.689672 |
| C | 0.589362 | 2.885366 | 2.551577 |
| C | -0.058145 | 0.546172 | 2.689340 |
| H | -1.350659 | 0.049409 | 4.310973 |
| H | -0.188929 | 4.208879 | 4.061239 |
| H | 1.129075 | 3.683537 | 2.038027 |
| N | 1.451130 | 1.289382 | 0.911969 |
| C | 2.562730 | 1.932678 | 0.535122 |
| H | 2.750453 | 2.885420 | 1.035611 |
| C | 2.996962 | 1.887444 | -0.878678 |
| C | 3.713449 | 1.980304 | -3.587324 |
| C | 3.737225 | 2.967673 | -1.384125 |
| C | 2.630064 | 0.849564 | -1.745776 |
| C | 2.977109 | 0.904262 | -3.092964 |
| C | 4.097785 | 3.011313 | -2.727754 |
| H | 3.995217 | 3.801134 | -0.726320 |
| H | 2.038856 | 0.002352 | -1.394489 |
| H | 2.641018 | 0.106171 | -3.759149 |
| H | 4.663002 | 3.865768 | -3.109736 |
| H | 3.977333 | 2.024014 | -4.647869 |
| O | -0.038107 | -0.738895 | 2.303423 |
| H | 0.059757 | -0.865653 | 1.321086 |
| C | -0.958700 | -3.985957 | -0.130949 |
| C | 4.265990 | 1.194423 | 1.669591 |
| C | 4.014583 | -0.112488 | 1.245356 |
| O | 4.471644 | -0.643407 | 0.150617 |
| Si | 5.913070 | -1.242149 | -0.591697 |
| C | 5.353743 | -2.799673 | -1.443360 |
| C | 7.113824 | -1.557111 | 0.807102 |
| C | 6.528888 | 0.031053 | -1.811590 |
| O | 3.112352 | -0.799454 | 1.902092 |
| C | 2.684062 | -2.077531 | 1.433216 |
| H | 5.124602 | -3.602765 | -0.721721 |
| H | 6.137162 | -3.180565 | -2.122596 |
| H | 4.450894 | -2.610051 | -2.050857 |
| H | 6.695221 | -2.270813 | 1.538696 |
| H | 7.371876 | -0.624786 | 1.339521 |
| H | 8.052023 | -1.991543 | 0.416916 |
| H | 5.684124 | 0.485236 | -2.359305 |
| H | 7.187854 | -0.457313 | -2.552753 |
| H | 7.105402 | 0.840158 | -1.333009 |
| H | 3.535313 | -2.773626 | 1.356708 |
| H | 2.166181 | -1.983302 | 0.466667 |
| H | 1.969441 | -2.421496 | 2.189358 |
| C | -2.099877 | 3.217299 | -0.789088 |
| C | -0.822070 | 3.091013 | -1.354485 |
| C | 0.189383 | 3.976202 | -1.004615 |
| C | -0.091114 | 5.000239 | -0.105101 |
| C | -1.361309 | 5.186011 | 0.428964 |
| C | -2.359842 | 4.280805 | 0.086705 |
| H | -0.610640 | 2.277370 | -2.055062 |
| H | 1.191205 | 3.870508 | -1.422986 |
| N | 0.995238 | 5.875022 | 0.339811 |
| H | -1.545259 | 6.003371 | 1.127555 |
| H | -3.351428 | 4.376670 | 0.537037 |
| C | -0.162589 | -4.333749 | 0.970855 |
| C | 1.130679 | -4.809222 | 0.799909 |
| C | 1.630741 | -4.926435 | -0.492355 |
| C | 0.852994 | -4.635084 | -1.609849 |
| C | -0.441437 | -4.167335 | -1.422700 |
| H | -0.545113 | -4.172488 | 1.981836 |
| H | 1.765043 | -5.052579 | 1.652912 |
| N | 3.030571 | -5.317135 | -0.679206 |
| H | 1.273491 | -4.756101 | -2.608810 |
| H | -1.048416 | -3.909037 | -2.291142 |
| O | 2.133705 | 5.447869 | 0.249528 |
| O | 0.707139 | 6.959221 | 0.792476 |
| O | 3.746532 | -5.335531 | 0.305863 |
| O | 3.406919 | -5.572537 | -1.800945 |
| C | -5.441455 | 1.656453 | -1.757717 |
| C | -5.234906 | 0.297459 | -1.383889 |
| C | -6.679696 | 2.037983 | -2.343221 |
| C | -7.667226 | 1.111376 | -2.571195 |
| H | -6.828011 | 3.086447 | -2.619535 |
| H | -8.613521 | 1.414903 | -3.027554 |
| C | -6.270355 | -0.641070 | -1.649544 |
| H | -6.112060 | -1.692344 | -1.398073 |
| C | -7.452441 | -0.245149 | -2.227951 |
| H | -8.231328 | -0.985568 | -2.430994 |
| C | -4.595420 | -1.905006 | 0.899876 |
| C | -4.299279 | -3.170648 | 1.484666 |
| C | -5.688297 | -1.164680 | 1.433124 |
| C | -6.471695 | -1.679289 | 2.438298 |
| H | -5.902288 | -0.168403 | 1.043946 |
| H | -7.303773 | -1.087662 | 2.830387 |
| C | -5.137608 | -3.684517 | 2.512305 |
| C | -6.207854 | -2.961435 | 2.976230 |
| H | -4.903073 | -4.665015 | 2.938044 |
| H | -6.843986 | -3.362669 | 3.770043 |
| C | 3.860794 | 1.575349 | 3.076395 |
| H | 4.657815 | 1.298373 | 3.792780 |
| H | 3.717690 | 2.666767 | 3.156086 |
| H | 2.931057 | 1.083723 | 3.394977 |
| C | 5.460624 | 1.933243 | 1.126321 |
| H | 6.379777 | 1.666239 | 1.682432 |
| H | 5.628769 | 1.741736 | 0.057621 |
| H | 5.319923 | 3.021494 | 1.249280 |
| Charge: | 0 |
| Multiplicity: | 1 |