| Title: | Mannich_R_initial_TS139_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490309 |
| 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_TS139_0 | |||
| C | 2.965703 | 2.999476 | -0.365938 |
| H | 3.734204 | 4.671628 | 0.722694 |
| C | 3.911861 | 3.642712 | 0.394863 |
| C | 4.338949 | 0.950007 | -0.356630 |
| C | 3.232191 | 1.663220 | -0.787720 |
| C | 3.306995 | -1.277343 | -0.283693 |
| C | 4.402730 | -0.514640 | -0.642460 |
| C | 4.322475 | -3.325431 | -1.008318 |
| C | 3.239827 | -2.689891 | -0.453362 |
| H | 4.305148 | -4.410602 | -1.149218 |
| O | 2.193134 | -0.656119 | 0.196061 |
| O | 2.314932 | 1.061006 | -1.597921 |
| P | 1.212990 | 0.015638 | -0.959670 |
| O | 0.793983 | -0.941770 | -2.008453 |
| O | 0.185984 | 0.768565 | -0.132195 |
| H | -0.867178 | -0.340428 | 0.737927 |
| H | 0.023839 | -0.267558 | 6.531763 |
| C | -0.296718 | -0.346165 | 5.489026 |
| C | -1.101747 | -0.517664 | 2.813921 |
| C | 0.202862 | 0.545673 | 4.547810 |
| C | -1.191174 | -1.344883 | 5.100030 |
| C | -1.574805 | -1.429969 | 3.766236 |
| C | -0.182034 | 0.484635 | 3.201076 |
| H | 0.907027 | 1.332836 | 4.828322 |
| H | -1.573997 | -2.067655 | 5.824955 |
| H | -2.235833 | -2.236914 | 3.436402 |
| N | -1.533488 | -0.631656 | 1.470570 |
| C | -2.799914 | -0.889309 | 1.106480 |
| H | -3.470993 | -1.085103 | 1.948793 |
| C | -3.095563 | -1.665776 | -0.116702 |
| C | -3.726266 | -3.224828 | -2.359481 |
| C | -4.306208 | -2.370591 | -0.179411 |
| C | -2.198272 | -1.760297 | -1.188016 |
| C | -2.519457 | -2.528225 | -2.304344 |
| C | -4.618562 | -3.149720 | -1.288980 |
| H | -4.995436 | -2.337250 | 0.669408 |
| H | -1.229390 | -1.255458 | -1.188417 |
| H | -1.797607 | -2.584193 | -3.123382 |
| H | -5.552532 | -3.717510 | -1.308982 |
| H | -3.966263 | -3.843502 | -3.228835 |
| O | 0.304644 | 1.425624 | 2.382859 |
| H | 0.282007 | 1.198947 | 1.410299 |
| C | 1.962069 | -3.358908 | -0.087238 |
| C | -3.596213 | 1.065600 | 0.661243 |
| C | -4.931001 | 0.662538 | 0.677247 |
| O | -5.621992 | 0.301214 | -0.360175 |
| Si | -6.150443 | 0.942843 | -1.888794 |
| C | -5.007831 | 0.388654 | -3.254539 |
| C | -6.283236 | 2.794219 | -1.682170 |
| C | -7.822109 | 0.123643 | -2.059051 |
| O | -5.531455 | 0.500482 | 1.848449 |
| C | -6.877000 | 0.058563 | 1.888535 |
| H | -4.620720 | -0.626291 | -3.052138 |
| H | -4.149889 | 1.065755 | -3.394777 |
| H | -5.570379 | 0.352109 | -4.205544 |
| H | -6.768977 | 3.227937 | -2.575556 |
| H | -5.307038 | 3.297355 | -1.568574 |
| H | -6.907780 | 3.053081 | -0.808452 |
| H | -7.713899 | -0.975612 | -2.064461 |
| H | -8.308036 | 0.419051 | -3.006199 |
| H | -8.498960 | 0.398814 | -1.231427 |
| H | -7.135500 | -0.000597 | 2.954078 |
| H | -6.986898 | -0.931170 | 1.417289 |
| H | -7.541866 | 0.778886 | 1.383732 |
| C | 1.614263 | 3.574247 | -0.602420 |
| C | 0.855684 | 3.967646 | 0.508740 |
| C | -0.471593 | 4.354400 | 0.368496 |
| C | -1.034068 | 4.350999 | -0.903296 |
| C | -0.295875 | 4.005584 | -2.033375 |
| C | 1.028837 | 3.620212 | -1.876054 |
| H | 1.286819 | 3.891000 | 1.509448 |
| H | -1.079819 | 4.614791 | 1.234977 |
| N | -2.460130 | 4.652802 | -1.049140 |
| H | -0.771062 | 4.016127 | -3.014620 |
| H | 1.607056 | 3.313232 | -2.749302 |
| C | 1.225190 | -4.058451 | -1.050322 |
| C | -0.049100 | -4.537254 | -0.762516 |
| C | -0.585956 | -4.294753 | 0.497587 |
| C | 0.135832 | -3.637521 | 1.489146 |
| C | 1.412479 | -3.181463 | 1.191439 |
| H | 1.629780 | -4.168858 | -2.059148 |
| H | -0.649254 | -5.049731 | -1.514875 |
| N | -1.967859 | -4.702268 | 0.776541 |
| H | -0.305708 | -3.469207 | 2.471585 |
| H | 1.974527 | -2.637073 | 1.953210 |
| O | -3.091261 | 4.931477 | -0.050759 |
| O | -2.947966 | 4.571747 | -2.159920 |
| O | -2.522129 | -5.419149 | -0.026711 |
| O | -2.484996 | -4.291558 | 1.798344 |
| C | 5.096514 | 2.984862 | 0.816385 |
| C | 5.292294 | 1.609988 | 0.489975 |
| C | 6.052443 | 3.656136 | 1.627713 |
| C | 7.142901 | 2.991563 | 2.131071 |
| H | 5.893495 | 4.714602 | 1.855909 |
| H | 7.869727 | 3.516612 | 2.757119 |
| C | 6.410684 | 0.941634 | 1.064260 |
| H | 6.551310 | -0.124219 | 0.877675 |
| C | 7.310809 | 1.613479 | 1.856329 |
| H | 8.161136 | 1.074798 | 2.284095 |
| C | 5.504127 | -1.175788 | -1.277969 |
| C | 5.465089 | -2.593718 | -1.436831 |
| C | 6.621514 | -0.467949 | -1.800714 |
| C | 7.660515 | -1.132123 | -2.407698 |
| H | 6.642745 | 0.621423 | -1.721364 |
| H | 8.507298 | -0.566017 | -2.806010 |
| C | 6.562247 | -3.251960 | -2.057150 |
| C | 7.639495 | -2.542099 | -2.528332 |
| H | 6.527332 | -4.340647 | -2.163285 |
| H | 8.474078 | -3.060849 | -3.008237 |
| C | -3.083514 | 1.865278 | 1.834554 |
| H | -3.422865 | 2.913746 | 1.743683 |
| H | -3.418567 | 1.469390 | 2.805606 |
| H | -1.982815 | 1.881791 | 1.820462 |
| C | -2.966136 | 1.390230 | -0.668821 |
| H | -3.355874 | 2.333352 | -1.086199 |
| H | -1.873060 | 1.490777 | -0.555579 |
| H | -3.139186 | 0.601183 | -1.413650 |
| Charge: | 0 |
| Multiplicity: | 1 |