| Title: | Mannich_R_initial_TS111_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490294 |
| 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_TS111_0 | |||
| C | 2.971560 | 2.905983 | 0.062782 |
| H | 3.902080 | 4.319446 | 1.368803 |
| C | 3.966488 | 3.328848 | 0.908269 |
| C | 4.105219 | 0.735962 | -0.219239 |
| C | 3.079979 | 1.613341 | -0.526740 |
| C | 2.875288 | -1.375844 | -0.465615 |
| C | 4.031680 | -0.666180 | -0.725553 |
| C | 3.722946 | -3.383366 | -1.467066 |
| C | 2.702596 | -2.747663 | -0.804212 |
| H | 3.625038 | -4.440188 | -1.734132 |
| O | 1.814110 | -0.737232 | 0.102517 |
| O | 2.095930 | 1.237378 | -1.392860 |
| P | 0.908346 | 0.196275 | -0.926473 |
| O | 0.427564 | -0.532567 | -2.124066 |
| O | -0.075189 | 0.864128 | 0.019165 |
| H | -1.059534 | -0.378233 | 0.908683 |
| H | 0.005033 | -0.503424 | 6.668402 |
| C | -0.338202 | -0.564351 | 5.631839 |
| C | -1.205959 | -0.687747 | 2.974042 |
| C | 0.085257 | 0.385184 | 4.711493 |
| C | -1.184014 | -1.600313 | 5.229172 |
| C | -1.598573 | -1.660316 | 3.904427 |
| C | -0.330816 | 0.349269 | 3.371755 |
| H | 0.754491 | 1.198605 | 5.002256 |
| H | -1.505628 | -2.368588 | 5.936628 |
| H | -2.230177 | -2.488904 | 3.570191 |
| N | -1.672472 | -0.768546 | 1.639696 |
| C | -2.913927 | -1.132535 | 1.295384 |
| H | -3.519646 | -1.536593 | 2.109407 |
| C | -3.180763 | -1.726879 | -0.026514 |
| C | -3.719697 | -2.949697 | -2.487142 |
| C | -4.247948 | -2.628391 | -0.151077 |
| C | -2.394015 | -1.442244 | -1.146260 |
| C | -2.659660 | -2.050951 | -2.368498 |
| C | -4.509572 | -3.242217 | -1.372796 |
| H | -4.852219 | -2.880578 | 0.724277 |
| H | -1.547135 | -0.759280 | -1.094692 |
| H | -2.005972 | -1.824958 | -3.215207 |
| H | -5.320612 | -3.971172 | -1.448740 |
| H | -3.921291 | -3.442104 | -3.443030 |
| O | 0.094936 | 1.336138 | 2.576237 |
| H | 0.037311 | 1.163829 | 1.593072 |
| C | 1.423334 | -3.401095 | -0.420540 |
| C | -4.056251 | 0.752111 | 1.386154 |
| C | -4.861400 | 0.497228 | 0.276415 |
| O | -4.528349 | 0.735561 | -0.946345 |
| Si | -4.119406 | 1.857140 | -2.203265 |
| C | -2.276502 | 2.032115 | -2.381733 |
| C | -5.004946 | 3.437222 | -1.757661 |
| C | -4.852874 | 1.019715 | -3.704273 |
| O | -5.999656 | -0.157985 | 0.450594 |
| C | -6.803872 | -0.457551 | -0.679518 |
| H | -1.767187 | 2.390778 | -1.473819 |
| H | -2.086153 | 2.768164 | -3.185321 |
| H | -1.787445 | 1.084632 | -2.667569 |
| H | -4.884281 | 4.180720 | -2.565218 |
| H | -4.607515 | 3.903586 | -0.839445 |
| H | -6.085915 | 3.255939 | -1.618074 |
| H | -4.623096 | 1.589497 | -4.622468 |
| H | -5.950239 | 0.926474 | -3.627378 |
| H | -4.426761 | 0.006642 | -3.816061 |
| H | -7.635680 | -1.063539 | -0.296133 |
| H | -6.235365 | -1.025474 | -1.432085 |
| H | -7.197176 | 0.470185 | -1.128539 |
| C | 1.716468 | 3.671832 | -0.157102 |
| C | 0.868430 | 3.905948 | 0.931581 |
| C | -0.394513 | 4.455988 | 0.742832 |
| C | -0.787108 | 4.789999 | -0.548266 |
| C | 0.056830 | 4.622040 | -1.644376 |
| C | 1.306282 | 4.053959 | -1.441886 |
| H | 1.165298 | 3.573403 | 1.928676 |
| H | -1.083749 | 4.589772 | 1.576880 |
| N | -2.153152 | 5.269224 | -0.776302 |
| H | -0.286769 | 4.903003 | -2.640127 |
| H | 1.961517 | 3.869388 | -2.295738 |
| C | 0.612997 | -4.035278 | -1.369414 |
| C | -0.614490 | -4.583544 | -1.005533 |
| C | -1.031262 | -4.470139 | 0.316247 |
| C | -0.245082 | -3.853054 | 1.284850 |
| C | 0.982600 | -3.329288 | 0.910452 |
| H | 0.930336 | -4.061511 | -2.414711 |
| H | -1.264423 | -5.064372 | -1.737436 |
| N | -2.343712 | -4.993638 | 0.703670 |
| H | -0.594574 | -3.783337 | 2.315079 |
| H | 1.602093 | -2.834202 | 1.661102 |
| O | -2.895597 | 5.349374 | 0.182823 |
| O | -2.478469 | 5.536310 | -1.914372 |
| O | -2.905120 | -5.746008 | -0.061015 |
| O | -2.801958 | -4.633860 | 1.772163 |
| C | 5.061928 | 2.487063 | 1.235929 |
| C | 5.115911 | 1.162873 | 0.707772 |
| C | 6.071895 | 2.924616 | 2.136202 |
| C | 7.081080 | 2.081480 | 2.530033 |
| H | 6.021722 | 3.947900 | 2.520914 |
| H | 7.850571 | 2.427577 | 3.225692 |
| C | 6.153777 | 0.303704 | 1.168055 |
| H | 6.186255 | -0.730507 | 0.821606 |
| C | 7.109432 | 0.751151 | 2.048745 |
| H | 7.895057 | 0.068959 | 2.385767 |
| C | 5.070492 | -1.317508 | -1.467942 |
| C | 4.911337 | -2.689253 | -1.827520 |
| C | 6.241254 | -0.636353 | -1.901155 |
| C | 7.215312 | -1.288536 | -2.618914 |
| H | 6.356484 | 0.423665 | -1.663262 |
| H | 8.104954 | -0.742980 | -2.946063 |
| C | 5.943170 | -3.338331 | -2.559240 |
| C | 7.072697 | -2.658419 | -2.944470 |
| H | 5.815910 | -4.393483 | -2.820268 |
| H | 7.856282 | -3.168412 | -3.511727 |
| C | -4.666211 | 0.640284 | 2.765174 |
| H | -5.189384 | 1.575716 | 3.040828 |
| H | -5.393436 | -0.183645 | 2.835757 |
| H | -3.875668 | 0.475207 | 3.517275 |
| C | -2.961307 | 1.774645 | 1.219890 |
| H | -2.319511 | 1.799857 | 2.113510 |
| H | -2.299417 | 1.556804 | 0.369233 |
| H | -3.373554 | 2.793170 | 1.088782 |
| Charge: | 0 |
| Multiplicity: | 1 |