| Title: | Mannich_R_initial_TS208_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490346 |
| 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_TS208_1 | |||
| C | -2.006635 | 3.062546 | -0.908786 |
| H | -2.806877 | 4.850659 | -1.771178 |
| C | -2.996945 | 3.806031 | -1.505911 |
| C | -3.567575 | 1.168879 | -0.675160 |
| C | -2.304660 | 1.714918 | -0.555840 |
| C | -2.995497 | -1.229743 | -0.367512 |
| C | -3.811907 | -0.160670 | -0.047070 |
| C | -4.050623 | -2.651918 | 1.260852 |
| C | -3.091525 | -2.487546 | 0.291693 |
| H | -4.143576 | -3.615931 | 1.770287 |
| O | -2.041562 | -1.094628 | -1.334184 |
| O | -1.291092 | 0.945196 | -0.069142 |
| P | -0.669079 | -0.228237 | -1.064168 |
| O | 0.268626 | -0.964980 | -0.121409 |
| O | -0.181181 | 0.291112 | -2.363270 |
| H | 1.394748 | 0.254397 | 0.745903 |
| H | 0.554276 | 0.452723 | 6.552208 |
| C | 0.859366 | 0.498825 | 5.503200 |
| C | 1.629246 | 0.580718 | 2.805348 |
| C | 0.298548 | -0.376162 | 4.583342 |
| C | 1.792656 | 1.445322 | 5.078893 |
| C | 2.156164 | 1.485827 | 3.738382 |
| C | 0.657364 | -0.357955 | 3.226956 |
| H | -0.447615 | -1.115122 | 4.885468 |
| H | 2.224937 | 2.162670 | 5.780668 |
| H | 2.859229 | 2.254729 | 3.407187 |
| N | 2.040706 | 0.642306 | 1.448849 |
| C | 3.222740 | 1.109917 | 1.035504 |
| H | 3.862520 | 1.499910 | 1.827473 |
| C | 3.397878 | 1.753694 | -0.271476 |
| C | 3.732258 | 3.145667 | -2.676506 |
| C | 4.431514 | 2.694040 | -0.411940 |
| C | 2.540245 | 1.518545 | -1.349070 |
| C | 2.703487 | 2.214220 | -2.542492 |
| C | 4.597704 | 3.386009 | -1.606729 |
| H | 5.088531 | 2.911976 | 0.434500 |
| H | 1.729317 | 0.794637 | -1.291191 |
| H | 2.002264 | 2.018089 | -3.357573 |
| H | 5.391239 | 4.132069 | -1.695172 |
| H | 3.855624 | 3.698755 | -3.612180 |
| O | 0.061444 | -1.262532 | 2.443389 |
| H | 0.122216 | -1.114612 | 1.457340 |
| C | -2.133982 | -3.574662 | -0.035249 |
| C | 4.785023 | -0.558691 | 0.872006 |
| C | 3.773091 | -1.448937 | 0.526784 |
| O | 3.335374 | -1.598556 | -0.682680 |
| Si | 3.354390 | -2.418758 | -2.197168 |
| C | 2.089677 | -3.784616 | -2.111232 |
| C | 5.094719 | -3.081264 | -2.390169 |
| C | 2.880978 | -1.148595 | -3.465487 |
| O | 3.119550 | -2.046475 | 1.500810 |
| C | 2.171495 | -3.072210 | 1.218462 |
| H | 1.984333 | -4.270315 | -3.098407 |
| H | 1.107234 | -3.367521 | -1.829215 |
| H | 2.369148 | -4.562732 | -1.381801 |
| H | 5.836199 | -2.265788 | -2.445539 |
| H | 5.177168 | -3.678898 | -3.316027 |
| H | 5.367153 | -3.739021 | -1.545274 |
| H | 1.875913 | -0.740099 | -3.246690 |
| H | 2.850661 | -1.619277 | -4.465558 |
| H | 3.598973 | -0.311813 | -3.500201 |
| H | 1.440079 | -2.734624 | 0.471812 |
| H | 1.664814 | -3.266798 | 2.170750 |
| H | 2.697108 | -3.980717 | 0.878080 |
| C | -0.683479 | 3.635819 | -0.553915 |
| C | 0.036800 | 4.430363 | -1.454174 |
| C | 1.255462 | 4.997679 | -1.091277 |
| C | 1.754510 | 4.750909 | 0.182263 |
| C | 1.063457 | 3.966538 | 1.100951 |
| C | -0.152082 | 3.415765 | 0.728660 |
| H | -0.351458 | 4.588357 | -2.463734 |
| H | 1.830108 | 5.609999 | -1.786700 |
| N | 3.049954 | 5.315890 | 0.570013 |
| H | 1.474279 | 3.797285 | 2.096625 |
| H | -0.700056 | 2.806706 | 1.449535 |
| C | -1.301556 | -4.085945 | 0.968099 |
| C | -0.390017 | -5.098017 | 0.685121 |
| C | -0.328107 | -5.597692 | -0.610068 |
| C | -1.152980 | -5.121088 | -1.625016 |
| C | -2.047002 | -4.099607 | -1.332451 |
| H | -1.339767 | -3.650282 | 1.969905 |
| H | 0.281453 | -5.491198 | 1.449380 |
| N | 0.678145 | -6.616781 | -0.933009 |
| H | -1.071195 | -5.538653 | -2.629042 |
| H | -2.684972 | -3.695377 | -2.121419 |
| O | 3.564733 | 6.121144 | -0.174351 |
| O | 3.541394 | 4.933972 | 1.614302 |
| O | 1.538297 | -6.839483 | -0.104164 |
| O | 0.605737 | -7.160222 | -2.012513 |
| C | -4.278682 | 3.254590 | -1.776026 |
| C | -4.576245 | 1.925416 | -1.355573 |
| C | -5.277814 | 4.010110 | -2.448528 |
| C | -6.511536 | 3.468820 | -2.715721 |
| H | -5.042448 | 5.032968 | -2.758291 |
| H | -7.269907 | 4.057739 | -3.238996 |
| C | -5.857425 | 1.388833 | -1.659032 |
| H | -6.085398 | 0.361111 | -1.366559 |
| C | -6.798408 | 2.139675 | -2.322421 |
| H | -7.775152 | 1.705079 | -2.552917 |
| C | -4.779329 | -0.320624 | 1.003456 |
| C | -4.913920 | -1.590895 | 1.636004 |
| C | -5.586172 | 0.750494 | 1.482544 |
| C | -6.502782 | 0.555020 | 2.487804 |
| H | -5.469430 | 1.745802 | 1.051383 |
| H | -7.107887 | 1.396313 | 2.837339 |
| C | -5.879503 | -1.765850 | 2.665058 |
| C | -6.665138 | -0.719761 | 3.080192 |
| H | -5.976617 | -2.752036 | 3.129321 |
| H | -7.402341 | -0.863236 | 3.874990 |
| C | 5.297263 | -0.562785 | 2.293121 |
| H | 6.035529 | -1.372241 | 2.452443 |
| H | 5.812021 | 0.388579 | 2.517295 |
| H | 4.486688 | -0.698566 | 3.025915 |
| C | 5.763562 | -0.145032 | -0.195993 |
| H | 6.559335 | -0.907620 | -0.307748 |
| H | 5.282674 | -0.001582 | -1.175910 |
| H | 6.262009 | 0.801319 | 0.070926 |
| Charge: | 0 |
| Multiplicity: | 1 |