| Title: | Mannich_R_initial_TS421_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490416 |
| 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_TS421_0 | |||
| C | 3.085483 | 2.600464 | 0.226317 |
| H | 4.386023 | 4.296218 | 0.295139 |
| C | 4.316238 | 3.204148 | 0.310724 |
| C | 4.162354 | 0.383309 | 0.230972 |
| C | 3.025856 | 1.175810 | 0.231699 |
| C | 3.089058 | -1.808047 | 0.680745 |
| C | 4.008698 | -1.074476 | -0.045930 |
| C | 3.415096 | -3.764871 | -0.674243 |
| C | 2.717840 | -3.140883 | 0.332138 |
| H | 3.163381 | -4.793995 | -0.948633 |
| O | 2.474820 | -1.232272 | 1.751579 |
| O | 1.793188 | 0.597903 | 0.181306 |
| P | 1.239167 | -0.168242 | 1.548189 |
| O | -0.001858 | -0.892511 | 1.048534 |
| O | 1.179380 | 0.712429 | 2.736938 |
| H | -1.219436 | 0.245221 | 0.531033 |
| H | -1.024035 | 1.050224 | -5.247536 |
| C | -1.207845 | 1.006244 | -4.170344 |
| C | -1.654443 | 0.870109 | -1.406868 |
| C | -0.748821 | -0.083820 | -3.434847 |
| C | -1.883842 | 2.041637 | -3.526753 |
| C | -2.090246 | 1.970051 | -2.151031 |
| C | -0.961165 | -0.179258 | -2.055347 |
| H | -0.210772 | -0.905460 | -3.914378 |
| H | -2.230265 | 2.917151 | -4.082338 |
| H | -2.596803 | 2.789967 | -1.636603 |
| N | -1.898941 | 0.794540 | -0.019387 |
| C | -2.968303 | 1.305565 | 0.616619 |
| H | -3.565994 | 2.008222 | 0.030831 |
| C | -2.848255 | 1.692162 | 2.040921 |
| C | -2.590303 | 2.586609 | 4.678605 |
| C | -3.589037 | 2.794610 | 2.490928 |
| C | -1.979464 | 1.040568 | 2.924189 |
| C | -1.847569 | 1.493082 | 4.234228 |
| C | -3.462489 | 3.237665 | 3.804075 |
| H | -4.246803 | 3.325661 | 1.797422 |
| H | -1.372466 | 0.194863 | 2.596754 |
| H | -1.135380 | 0.994790 | 4.895854 |
| H | -4.036791 | 4.104512 | 4.142208 |
| H | -2.479379 | 2.943018 | 5.706686 |
| O | -0.565915 | -1.307065 | -1.443702 |
| H | -0.319297 | -1.201852 | -0.477512 |
| C | 1.472086 | -3.717388 | 0.901180 |
| C | -4.445199 | -0.213493 | 0.786643 |
| C | -4.811692 | -0.006732 | -0.548224 |
| O | -4.246892 | -0.605025 | -1.546212 |
| Si | -4.443961 | -2.083139 | -2.444417 |
| C | -3.167708 | -3.302839 | -1.876394 |
| C | -4.204685 | -1.531747 | -4.208121 |
| C | -6.190298 | -2.635512 | -2.056031 |
| O | -5.675304 | 0.952451 | -0.832780 |
| C | -5.832891 | 1.364743 | -2.184498 |
| H | -2.176666 | -2.818209 | -1.799241 |
| H | -3.097782 | -4.137151 | -2.598590 |
| H | -3.429021 | -3.724025 | -0.890559 |
| H | -4.204064 | -2.398242 | -4.893358 |
| H | -3.235303 | -1.011770 | -4.308893 |
| H | -4.999825 | -0.839365 | -4.534375 |
| H | -6.427620 | -3.569304 | -2.596975 |
| H | -6.944018 | -1.881154 | -2.343244 |
| H | -6.302407 | -2.843944 | -0.976610 |
| H | -6.342720 | 0.584709 | -2.773147 |
| H | -4.854594 | 1.593744 | -2.639165 |
| H | -6.458739 | 2.265866 | -2.145327 |
| C | 1.824834 | 3.369143 | 0.031261 |
| C | 0.769549 | 3.279899 | 0.951333 |
| C | -0.444618 | 3.902239 | 0.690838 |
| C | -0.588518 | 4.630649 | -0.486551 |
| C | 0.456577 | 4.783943 | -1.391738 |
| C | 1.662181 | 4.143395 | -1.125661 |
| H | 0.889261 | 2.683933 | 1.861084 |
| H | -1.278082 | 3.815191 | 1.389376 |
| N | -1.892353 | 5.212474 | -0.810504 |
| H | 0.307398 | 5.366564 | -2.301571 |
| H | 2.480138 | 4.209803 | -1.848150 |
| C | 0.489166 | -4.153899 | 0.001783 |
| C | -0.775228 | -4.517037 | 0.444142 |
| C | -1.054925 | -4.430906 | 1.802554 |
| C | -0.083994 | -4.060994 | 2.729503 |
| C | 1.181117 | -3.713028 | 2.273175 |
| H | 0.695741 | -4.137375 | -1.070948 |
| H | -1.549959 | -4.827564 | -0.255220 |
| N | -2.423885 | -4.691472 | 2.262195 |
| H | -0.336078 | -4.021170 | 3.789767 |
| H | 1.937787 | -3.385702 | 2.987558 |
| O | -2.866594 | 4.784447 | -0.215090 |
| O | -1.941250 | 6.066056 | -1.667254 |
| O | -3.277748 | -4.890777 | 1.417756 |
| O | -2.635481 | -4.678580 | 3.454077 |
| C | 5.504221 | 2.439847 | 0.466870 |
| C | 5.431813 | 1.016961 | 0.438156 |
| C | 6.764922 | 3.068746 | 0.658351 |
| C | 7.904912 | 2.324569 | 0.839310 |
| H | 6.808664 | 4.162185 | 0.670615 |
| H | 8.867921 | 2.819602 | 0.992529 |
| C | 6.627253 | 0.275104 | 0.647417 |
| H | 6.578023 | -0.816279 | 0.661280 |
| C | 7.829579 | 0.911006 | 0.843925 |
| H | 8.734513 | 0.320239 | 1.011891 |
| C | 4.671555 | -1.707767 | -1.153537 |
| C | 4.414271 | -3.085462 | -1.417843 |
| C | 5.550006 | -1.015830 | -2.034842 |
| C | 6.184354 | -1.668072 | -3.065131 |
| H | 5.717640 | 0.052754 | -1.895332 |
| H | 6.853952 | -1.110050 | -3.725776 |
| C | 5.097819 | -3.737245 | -2.481161 |
| C | 5.973525 | -3.049908 | -3.284153 |
| H | 4.899353 | -4.799063 | -2.657012 |
| H | 6.491331 | -3.559679 | -4.101416 |
| C | -5.416064 | 0.235872 | 1.854426 |
| H | -6.254611 | -0.481949 | 1.927150 |
| H | -4.918092 | 0.269216 | 2.836005 |
| H | -5.838751 | 1.230513 | 1.647215 |
| C | -3.620299 | -1.438647 | 1.094914 |
| H | -4.230546 | -2.360609 | 1.069692 |
| H | -2.782842 | -1.563418 | 0.389586 |
| H | -3.196867 | -1.361430 | 2.110225 |
| Charge: | 0 |
| Multiplicity: | 1 |