| Title: | Mannich_S_second_TS81 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490174 |
| 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_TS81 | |||
| C | -3.740807 | -2.853017 | -0.060970 |
| H | -4.877871 | -4.486644 | 0.723028 |
| C | -4.870904 | -3.419729 | 0.478672 |
| C | -4.865771 | -0.662861 | -0.125654 |
| C | -3.767671 | -1.463138 | -0.388856 |
| C | -3.683348 | 1.499876 | 0.014537 |
| C | -4.769963 | 0.784574 | -0.462708 |
| C | -4.422711 | 3.514719 | -1.076539 |
| C | -3.477498 | 2.874014 | -0.309746 |
| H | -4.297026 | 4.575279 | -1.315922 |
| O | -2.755085 | 0.873147 | 0.787330 |
| O | -2.660425 | -0.907855 | -0.948832 |
| P | -1.606445 | -0.060414 | 0.022847 |
| O | -0.740594 | 0.757396 | -0.864572 |
| O | -1.081174 | -0.976152 | 1.097582 |
| H | 3.216939 | -2.691321 | 0.220223 |
| H | 1.673383 | 0.154803 | 5.047621 |
| C | 2.117062 | -0.298615 | 4.156852 |
| C | 3.232874 | -1.423558 | 1.861316 |
| C | 1.305470 | -0.990211 | 3.263348 |
| C | 3.491113 | -0.191259 | 3.927942 |
| C | 4.045028 | -0.766095 | 2.787905 |
| C | 1.853531 | -1.565232 | 2.108349 |
| H | 0.226423 | -1.069591 | 3.414250 |
| H | 4.134676 | 0.328820 | 4.642016 |
| H | 5.123087 | -0.704485 | 2.616873 |
| N | 3.751189 | -1.933299 | 0.648204 |
| C | 4.667921 | -1.287721 | -0.090611 |
| H | 5.167342 | -0.478385 | 0.445461 |
| C | 5.538544 | -1.994326 | -1.046408 |
| C | 7.268346 | -3.234545 | -2.867036 |
| C | 6.720553 | -1.358140 | -1.454625 |
| C | 5.238681 | -3.267904 | -1.547890 |
| C | 6.100985 | -3.878254 | -2.456443 |
| C | 7.579949 | -1.972568 | -2.358979 |
| H | 6.957244 | -0.363478 | -1.065604 |
| H | 4.340495 | -3.801928 | -1.228739 |
| H | 5.857683 | -4.872387 | -2.840943 |
| H | 8.497988 | -1.465650 | -2.668503 |
| H | 7.941906 | -3.720663 | -3.578454 |
| O | 1.123132 | -2.218098 | 1.203001 |
| H | 0.183274 | -1.818825 | 1.145677 |
| C | -2.226724 | 3.560180 | 0.098747 |
| C | 3.521612 | -0.010382 | -1.523249 |
| C | 3.895039 | 1.098475 | -0.750289 |
| O | 5.065995 | 1.650306 | -0.964872 |
| Si | 5.873071 | 2.856831 | -0.000993 |
| C | 4.844281 | 4.405958 | 0.100057 |
| C | 7.436823 | 3.108355 | -0.994054 |
| C | 6.229841 | 2.090532 | 1.668584 |
| O | 3.295728 | 1.630170 | 0.288136 |
| C | 1.897099 | 1.593419 | 0.596064 |
| H | 4.325189 | 4.608408 | -0.852961 |
| H | 5.489100 | 5.277891 | 0.312186 |
| H | 4.087673 | 4.354945 | 0.900265 |
| H | 7.206347 | 3.487532 | -2.005112 |
| H | 8.002908 | 2.166668 | -1.104636 |
| H | 8.096750 | 3.843666 | -0.499739 |
| H | 6.804013 | 2.796293 | 2.296324 |
| H | 5.292785 | 1.849764 | 2.199325 |
| H | 6.830290 | 1.167771 | 1.572335 |
| H | 1.668166 | 0.703610 | 1.198023 |
| H | 1.266095 | 1.605231 | -0.303950 |
| H | 1.729260 | 2.491530 | 1.203988 |
| C | -2.455547 | -3.585349 | -0.169542 |
| C | -1.973359 | -4.281471 | 0.947614 |
| C | -0.679501 | -4.784366 | 0.971190 |
| C | 0.131925 | -4.570859 | -0.136923 |
| C | -0.339379 | -3.953776 | -1.291507 |
| C | -1.643454 | -3.482414 | -1.309200 |
| H | -2.592923 | -4.351967 | 1.845074 |
| H | -0.267933 | -5.262078 | 1.860793 |
| N | 1.551177 | -4.875550 | -0.027807 |
| H | 0.324053 | -3.812267 | -2.145031 |
| H | -2.014603 | -2.966312 | -2.195118 |
| C | -1.498066 | 4.278337 | -0.859478 |
| C | -0.297429 | 4.896666 | -0.533539 |
| C | 0.181212 | 4.772293 | 0.765955 |
| C | -0.524481 | 4.080606 | 1.747843 |
| C | -1.730649 | 3.482993 | 1.409349 |
| H | -1.859092 | 4.315517 | -1.890104 |
| H | 0.284798 | 5.441915 | -1.277295 |
| N | 1.491503 | 5.337222 | 1.092746 |
| H | -0.119938 | 4.007386 | 2.758211 |
| H | -2.287568 | 2.929507 | 2.166604 |
| O | 2.299109 | -4.350779 | -0.843186 |
| O | 1.928600 | -5.594588 | 0.864305 |
| O | 2.033523 | 4.948583 | 2.111555 |
| O | 1.975572 | 6.138940 | 0.324220 |
| C | -6.023017 | -2.645127 | 0.773015 |
| C | -6.011082 | -1.243651 | 0.512344 |
| C | -7.167816 | -3.234838 | 1.376947 |
| C | -8.246613 | -2.468612 | 1.742834 |
| H | -7.167053 | -4.314283 | 1.557663 |
| H | -9.119557 | -2.931720 | 2.211272 |
| C | -7.131238 | -0.473933 | 0.935357 |
| C | -8.217366 | -1.069290 | 1.530801 |
| H | -7.120380 | 0.607979 | 0.789207 |
| H | -9.064249 | -0.454827 | 1.849348 |
| C | -5.707892 | 1.439052 | -1.328076 |
| C | -5.548417 | 2.828813 | -1.599167 |
| C | -6.777267 | 0.751222 | -1.968681 |
| C | -7.663541 | 1.416692 | -2.781178 |
| H | -6.887133 | -0.324152 | -1.817155 |
| H | -8.474690 | 0.863996 | -3.263665 |
| C | -6.490587 | 3.493961 | -2.431689 |
| C | -7.531637 | 2.808163 | -3.006263 |
| H | -6.361507 | 4.564834 | -2.617178 |
| H | -8.247771 | 3.327669 | -3.649060 |
| C | 2.166431 | -0.664291 | -1.461295 |
| H | 2.259696 | -1.702495 | -1.828596 |
| H | 1.723589 | -0.721938 | -0.463173 |
| H | 1.431762 | -0.146596 | -2.102446 |
| C | 4.174019 | -0.124325 | -2.884133 |
| H | 3.553037 | 0.410384 | -3.627888 |
| H | 5.186338 | 0.299376 | -2.914708 |
| H | 4.227447 | -1.179398 | -3.200249 |
| Charge: | 0 |
| Multiplicity: | 1 |