| Title: | Mannich_S_second_TS71 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490169 |
| 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_second_TS71 | |||
| C | -3.845955 | -2.906554 | -0.180981 |
| H | -5.035453 | -4.558826 | 0.474882 |
| C | -5.016413 | -3.490040 | 0.239348 |
| C | -4.969404 | -0.713170 | -0.290641 |
| C | -3.856558 | -1.511913 | -0.491507 |
| C | -3.773601 | 1.407434 | 0.102873 |
| C | -4.824525 | 0.753585 | -0.520262 |
| C | -4.363677 | 3.518655 | -0.889810 |
| C | -3.509852 | 2.796265 | -0.091424 |
| H | -4.189661 | 4.588523 | -1.042239 |
| O | -2.918093 | 0.702786 | 0.891436 |
| O | -2.708910 | -0.947446 | -0.950711 |
| P | -1.716963 | -0.157818 | 0.125291 |
| O | -0.816304 | 0.717981 | -0.664285 |
| O | -1.230893 | -1.133802 | 1.166205 |
| H | 3.339991 | -2.396228 | 0.695941 |
| H | 1.302818 | 1.858760 | 4.045183 |
| C | 1.838916 | 1.153280 | 3.405664 |
| C | 3.208969 | -0.636951 | 1.771871 |
| C | 1.145553 | 0.118450 | 2.787613 |
| C | 3.217493 | 1.293421 | 3.229593 |
| C | 3.899069 | 0.383805 | 2.428648 |
| C | 1.820619 | -0.787672 | 1.955436 |
| H | 0.066182 | 0.002969 | 2.906302 |
| H | 3.758412 | 2.102986 | 3.724877 |
| H | 4.982387 | 0.472994 | 2.314991 |
| N | 3.853418 | -1.535529 | 0.890053 |
| C | 4.881543 | -1.199896 | 0.102616 |
| H | 5.375341 | -0.266846 | 0.378644 |
| C | 5.783505 | -2.207185 | -0.477693 |
| C | 7.593290 | -4.023498 | -1.602483 |
| C | 7.063060 | -1.787637 | -0.871758 |
| C | 5.421286 | -3.551243 | -0.642407 |
| C | 6.324948 | -4.449034 | -1.206670 |
| C | 7.963404 | -2.689101 | -1.429575 |
| H | 7.347795 | -0.738551 | -0.745895 |
| H | 4.436760 | -3.915103 | -0.336866 |
| H | 6.032461 | -5.494987 | -1.332003 |
| H | 8.958343 | -2.349955 | -1.730471 |
| H | 8.298198 | -4.735084 | -2.041675 |
| O | 1.214002 | -1.776020 | 1.295567 |
| H | 0.205575 | -1.602665 | 1.243006 |
| C | -2.266024 | 3.376573 | 0.476924 |
| C | 3.975454 | -0.404953 | -1.798083 |
| C | 4.124996 | 0.899519 | -1.307927 |
| O | 5.293471 | 1.489743 | -1.414365 |
| Si | 5.674957 | 3.124691 | -0.926926 |
| C | 4.487087 | 4.302675 | -1.756268 |
| C | 7.412354 | 3.284191 | -1.600631 |
| C | 5.640449 | 3.241027 | 0.934803 |
| O | 3.277071 | 1.635083 | -0.632568 |
| C | 1.850706 | 1.512150 | -0.645611 |
| H | 4.321851 | 4.029941 | -2.813669 |
| H | 4.900155 | 5.327484 | -1.733230 |
| H | 3.518073 | 4.319575 | -1.230689 |
| H | 7.429448 | 3.154784 | -2.696986 |
| H | 8.084342 | 2.528091 | -1.157479 |
| H | 7.828588 | 4.281190 | -1.369722 |
| H | 6.035064 | 4.224796 | 1.248647 |
| H | 4.611293 | 3.158072 | 1.321138 |
| H | 6.268459 | 2.463281 | 1.404579 |
| H | 1.516770 | 0.804715 | 0.120194 |
| H | 1.483230 | 1.206524 | -1.631786 |
| H | 1.475052 | 2.510516 | -0.397780 |
| C | -2.531258 | -3.596973 | -0.135220 |
| C | -2.126210 | -4.185449 | 1.070089 |
| C | -0.810019 | -4.583520 | 1.263576 |
| C | 0.099592 | -4.386526 | 0.230692 |
| C | -0.288698 | -3.884301 | -1.008789 |
| C | -1.611490 | -3.508157 | -1.190666 |
| H | -2.831055 | -4.240561 | 1.903333 |
| H | -0.467238 | -4.974475 | 2.221970 |
| N | 1.515894 | -4.618046 | 0.491048 |
| H | 0.449759 | -3.753938 | -1.800032 |
| H | -1.918298 | -3.069703 | -2.141235 |
| C | -1.366657 | 4.037810 | -0.369873 |
| C | -0.125292 | 4.456511 | 0.092006 |
| C | 0.211569 | 4.208192 | 1.419396 |
| C | -0.685192 | 3.614348 | 2.303076 |
| C | -1.920774 | 3.199006 | 1.824511 |
| H | -1.621054 | 4.168644 | -1.424493 |
| H | 0.595167 | 4.934125 | -0.573208 |
| N | 1.566629 | 4.519720 | 1.881973 |
| H | -0.400034 | 3.461385 | 3.343949 |
| H | -2.614859 | 2.694042 | 2.498178 |
| O | 2.312868 | -4.229011 | -0.350681 |
| O | 1.839152 | -5.156834 | 1.521779 |
| O | 1.789522 | 4.474942 | 3.071678 |
| O | 2.402206 | 4.788207 | 1.038628 |
| C | -6.197491 | -2.725792 | 0.433492 |
| C | -6.167180 | -1.315762 | 0.219296 |
| C | -7.391560 | -3.335516 | 0.907870 |
| C | -8.503494 | -2.583237 | 1.195464 |
| H | -7.402962 | -4.420177 | 1.053603 |
| H | -9.414588 | -3.062671 | 1.564236 |
| C | -7.324479 | -0.562031 | 0.563830 |
| C | -8.459589 | -1.177771 | 1.034483 |
| H | -7.304543 | 0.524270 | 0.457529 |
| H | -9.334534 | -0.574605 | 1.293202 |
| C | -5.667404 | 1.499137 | -1.409239 |
| C | -5.452711 | 2.900989 | -1.559221 |
| C | -6.690010 | 0.890862 | -2.190603 |
| C | -7.484686 | 1.638343 | -3.026333 |
| H | -6.836841 | -0.189199 | -2.127738 |
| H | -8.261756 | 1.145859 | -3.617834 |
| C | -6.301325 | 3.650096 | -2.420349 |
| C | -7.301232 | 3.037760 | -3.134570 |
| H | -6.133143 | 4.727565 | -2.513403 |
| H | -7.944518 | 3.623147 | -3.797491 |
| C | 2.672783 | -1.167316 | -1.793724 |
| H | 2.897833 | -2.247403 | -1.843755 |
| H | 2.045926 | -1.017002 | -0.905794 |
| H | 2.060385 | -0.925419 | -2.681878 |
| C | 4.895186 | -0.794264 | -2.935985 |
| H | 4.438748 | -0.491332 | -3.898141 |
| H | 5.884690 | -0.322528 | -2.866786 |
| H | 5.031896 | -1.887710 | -2.969134 |
| Charge: | 0 |
| Multiplicity: | 1 |