| Title: | Mannich_R_second_TS73 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490482 |
| 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_second_TS73 | |||
| C | 2.286069 | 2.991451 | -0.383571 |
| H | 2.847596 | 4.475246 | 1.049812 |
| C | 2.981949 | 3.443405 | 0.712097 |
| C | 3.350489 | 0.782681 | -0.141770 |
| C | 2.503871 | 1.647925 | -0.808508 |
| C | 2.335412 | -1.391564 | -0.755716 |
| C | 3.478251 | -0.625285 | -0.607539 |
| C | 3.617797 | -3.392002 | -1.139399 |
| C | 2.389179 | -2.794812 | -0.993146 |
| H | 3.676608 | -4.470915 | -1.313366 |
| O | 1.109750 | -0.834612 | -0.588165 |
| O | 1.813831 | 1.193907 | -1.896222 |
| P | 0.464740 | 0.284559 | -1.637527 |
| O | 0.014788 | -0.303504 | -2.915564 |
| O | -0.485358 | 1.039037 | -0.713286 |
| H | -1.127021 | -0.165507 | 0.455627 |
| H | 2.839838 | -0.648609 | 4.676516 |
| C | 2.012107 | -0.701312 | 3.964207 |
| C | -0.102290 | -0.803222 | 2.139275 |
| C | 1.604980 | 0.451370 | 3.300958 |
| C | 1.391435 | -1.920126 | 3.690128 |
| C | 0.346998 | -1.965207 | 2.771499 |
| C | 0.560999 | 0.421460 | 2.372198 |
| H | 2.103303 | 1.408620 | 3.473694 |
| H | 1.728160 | -2.839241 | 4.176709 |
| H | -0.117224 | -2.924618 | 2.526821 |
| N | -1.191317 | -0.833208 | 1.237564 |
| C | -2.238331 | -1.661082 | 1.292919 |
| H | -2.143212 | -2.486213 | 2.004391 |
| C | -2.980602 | -1.991464 | 0.053952 |
| C | -4.442494 | -2.681506 | -2.234729 |
| C | -3.675159 | -3.209107 | -0.009478 |
| C | -3.004519 | -1.133838 | -1.054124 |
| C | -3.728014 | -1.484231 | -2.192091 |
| C | -4.413342 | -3.547750 | -1.140059 |
| H | -3.619458 | -3.912562 | 0.826081 |
| H | -2.449973 | -0.191523 | -1.056440 |
| H | -3.715048 | -0.814818 | -3.055914 |
| H | -4.935260 | -4.507034 | -1.180308 |
| H | -5.004438 | -2.955339 | -3.131905 |
| O | 0.206862 | 1.573373 | 1.770635 |
| H | -0.050662 | 1.447700 | 0.814798 |
| C | 1.134205 | -3.591373 | -1.036250 |
| C | -3.723577 | -0.882496 | 2.609467 |
| C | -4.013473 | 0.232063 | 1.800526 |
| O | -3.230351 | 1.258207 | 1.870468 |
| Si | -3.432350 | 2.886910 | 1.231229 |
| C | -3.135587 | 2.868002 | -0.600797 |
| C | -2.175898 | 3.805379 | 2.252251 |
| C | -5.174786 | 3.419744 | 1.671636 |
| O | -4.914361 | 0.366704 | 0.844518 |
| C | -6.036569 | -0.460869 | 0.587011 |
| H | -3.230886 | 3.895734 | -0.997665 |
| H | -3.886197 | 2.235539 | -1.106043 |
| H | -2.129538 | 2.481436 | -0.844503 |
| H | -2.075811 | 4.853149 | 1.919294 |
| H | -1.194736 | 3.303835 | 2.184933 |
| H | -2.482017 | 3.814267 | 3.313461 |
| H | -5.279565 | 4.504605 | 1.486031 |
| H | -5.393791 | 3.243079 | 2.739896 |
| H | -5.935752 | 2.901096 | 1.065264 |
| H | -6.608098 | -0.648849 | 1.508389 |
| H | -5.727347 | -1.403464 | 0.111546 |
| H | -6.655879 | 0.111701 | -0.116792 |
| C | 1.249578 | 3.833460 | -1.031058 |
| C | 0.351163 | 4.538745 | -0.216681 |
| C | -0.679221 | 5.286881 | -0.769336 |
| C | -0.808028 | 5.326471 | -2.152547 |
| C | 0.083388 | 4.665344 | -2.991452 |
| C | 1.108477 | 3.917249 | -2.424480 |
| H | 0.437159 | 4.460770 | 0.869481 |
| H | -1.398192 | 5.819845 | -0.146316 |
| N | -1.937320 | 6.059167 | -2.737359 |
| H | -0.042936 | 4.727956 | -4.072942 |
| H | 1.796741 | 3.374331 | -3.073454 |
| C | 0.155713 | -3.343573 | -2.010216 |
| C | -0.984667 | -4.134830 | -2.076073 |
| C | -1.158609 | -5.144102 | -1.134109 |
| C | -0.225136 | -5.389837 | -0.132802 |
| C | 0.931444 | -4.616763 | -0.102305 |
| H | 0.276712 | -2.514200 | -2.713104 |
| H | -1.746929 | -3.961820 | -2.837107 |
| N | -2.373281 | -5.959868 | -1.183052 |
| H | -0.405760 | -6.180350 | 0.597246 |
| H | 1.686976 | -4.798590 | 0.667094 |
| O | -2.835172 | 6.396202 | -1.989592 |
| O | -1.914584 | 6.278926 | -3.927298 |
| O | -2.961821 | -6.035127 | -2.239774 |
| O | -2.731376 | -6.500298 | -0.154874 |
| C | 3.838432 | 2.593824 | 1.455371 |
| C | 4.003834 | 1.238313 | 1.052734 |
| C | 4.475648 | 3.057536 | 2.639224 |
| C | 5.221850 | 2.207317 | 3.417369 |
| H | 4.345823 | 4.105015 | 2.928226 |
| H | 5.701735 | 2.571648 | 4.330016 |
| C | 4.762984 | 0.378356 | 1.894355 |
| H | 4.855941 | -0.677393 | 1.636364 |
| C | 5.354561 | 0.849225 | 3.041707 |
| H | 5.925167 | 0.164403 | 3.675503 |
| C | 4.751001 | -1.230683 | -0.874024 |
| C | 4.816709 | -2.631471 | -1.123615 |
| C | 5.959577 | -0.481159 | -0.921305 |
| C | 7.163828 | -1.094410 | -1.170946 |
| H | 5.922274 | 0.599495 | -0.767342 |
| H | 8.078391 | -0.495980 | -1.210692 |
| C | 6.078510 | -3.239830 | -1.367088 |
| C | 7.229932 | -2.491933 | -1.386268 |
| H | 6.113850 | -4.318103 | -1.550833 |
| H | 8.194650 | -2.968945 | -1.580250 |
| C | -4.683698 | -2.029518 | 2.843974 |
| H | -5.458818 | -1.755491 | 3.583868 |
| H | -5.182721 | -2.406315 | 1.943588 |
| H | -4.124859 | -2.877722 | 3.277719 |
| C | -2.873401 | -0.579887 | 3.830903 |
| H | -2.373494 | -1.495759 | 4.188779 |
| H | -2.100736 | 0.173255 | 3.627905 |
| H | -3.508122 | -0.207146 | 4.657444 |
| Charge: | 0 |
| Multiplicity: | 1 |