| Title: | Mannich_S_second_TS107 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490186 |
| 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_S_second_TS107 | |||
| C | -2.879495 | 3.146179 | 0.417389 |
| H | -3.247460 | 5.095897 | -0.382841 |
| C | -3.631798 | 4.078984 | -0.254937 |
| C | -4.610131 | 1.439626 | 0.005983 |
| C | -3.411116 | 1.830191 | 0.579276 |
| C | -4.090756 | -0.957841 | -0.233465 |
| C | -5.011988 | 0.009110 | 0.134053 |
| C | -5.568691 | -2.749894 | 0.388081 |
| C | -4.341040 | -2.354098 | -0.084824 |
| H | -5.787093 | -3.816422 | 0.501181 |
| O | -2.869672 | -0.573266 | -0.697921 |
| O | -2.679635 | 0.924265 | 1.279677 |
| P | -1.734326 | -0.163184 | 0.445777 |
| O | -1.438522 | -1.293060 | 1.361310 |
| O | -0.687841 | 0.600452 | -0.322160 |
| H | 4.037604 | 1.613308 | -0.505975 |
| H | 0.694142 | 0.149488 | -4.972777 |
| C | 1.467788 | 0.347256 | -4.225528 |
| C | 3.427892 | 0.833037 | -2.309033 |
| C | 1.095965 | 0.568623 | -2.903076 |
| C | 2.811365 | 0.385463 | -4.604147 |
| C | 3.785984 | 0.641254 | -3.644115 |
| C | 2.072167 | 0.815473 | -1.926806 |
| H | 0.049373 | 0.541120 | -2.588542 |
| H | 3.100582 | 0.231355 | -5.646634 |
| H | 4.837124 | 0.700949 | -3.939976 |
| N | 4.385464 | 1.063658 | -1.293707 |
| C | 5.609752 | 0.538211 | -1.243797 |
| H | 5.942029 | 0.056026 | -2.165368 |
| C | 6.672884 | 1.138817 | -0.418770 |
| C | 8.771659 | 2.215839 | 1.098351 |
| C | 8.008598 | 0.902288 | -0.775368 |
| C | 6.401917 | 1.941470 | 0.698746 |
| C | 7.446066 | 2.471550 | 1.450698 |
| C | 9.051238 | 1.435245 | -0.023105 |
| H | 8.233959 | 0.298596 | -1.658600 |
| H | 5.377218 | 2.188109 | 0.986293 |
| H | 7.217036 | 3.097490 | 2.317429 |
| H | 10.086704 | 1.243754 | -0.317207 |
| H | 9.588639 | 2.635992 | 1.691695 |
| O | 1.785787 | 1.016326 | -0.640175 |
| H | 0.793539 | 0.881612 | -0.459014 |
| C | -3.229356 | -3.312254 | -0.319790 |
| C | 5.513907 | -1.588878 | -0.493716 |
| C | 4.944875 | -1.141628 | 0.695438 |
| O | 3.693980 | -0.831039 | 0.807526 |
| Si | 2.238906 | -1.694182 | 1.297397 |
| C | 1.273756 | -2.238056 | -0.192070 |
| C | 1.394414 | -0.481831 | 2.418620 |
| C | 2.884713 | -3.214938 | 2.188901 |
| O | 5.739813 | -0.877088 | 1.721445 |
| C | 5.206763 | -0.264770 | 2.888228 |
| H | 1.092169 | -1.423292 | -0.907623 |
| H | 0.281900 | -2.549851 | 0.183059 |
| H | 1.749115 | -3.083763 | -0.717415 |
| H | 1.164300 | 0.440932 | 1.862777 |
| H | 2.022884 | -0.224969 | 3.288650 |
| H | 0.429554 | -0.900390 | 2.750181 |
| H | 3.393426 | -2.986570 | 3.141507 |
| H | 2.037197 | -3.888479 | 2.412448 |
| H | 3.583408 | -3.783611 | 1.548266 |
| H | 4.555556 | 0.587200 | 2.641106 |
| H | 6.077357 | 0.079477 | 3.462367 |
| H | 4.640859 | -1.002632 | 3.480671 |
| C | -1.466945 | 3.384009 | 0.809510 |
| C | -0.565749 | 3.814961 | -0.174673 |
| C | 0.802290 | 3.785531 | 0.049563 |
| C | 1.262770 | 3.335055 | 1.283993 |
| C | 0.391016 | 3.000732 | 2.318638 |
| C | -0.974972 | 3.031229 | 2.074581 |
| H | -0.940877 | 4.079811 | -1.166239 |
| H | 1.512217 | 4.034014 | -0.738914 |
| N | 2.686965 | 3.090515 | 1.452367 |
| H | 0.786504 | 2.667382 | 3.278483 |
| H | -1.666681 | 2.711453 | 2.855242 |
| C | -2.830478 | -4.158652 | 0.721882 |
| C | -1.702098 | -4.960130 | 0.598777 |
| C | -0.974590 | -4.908790 | -0.584987 |
| C | -1.369062 | -4.112185 | -1.656505 |
| C | -2.499221 | -3.317346 | -1.516974 |
| H | -3.374988 | -4.135670 | 1.668817 |
| H | -1.357463 | -5.590093 | 1.419224 |
| N | 0.281808 | -5.662527 | -0.679230 |
| H | -0.772201 | -4.098363 | -2.568791 |
| H | -2.798860 | -2.660124 | -2.335397 |
| O | 3.079814 | 2.632179 | 2.505836 |
| O | 3.423499 | 3.329082 | 0.509485 |
| O | 0.930264 | -5.558153 | -1.700344 |
| O | 0.612671 | -6.333251 | 0.275777 |
| C | -4.880037 | 3.741190 | -0.840314 |
| C | -5.354924 | 2.398742 | -0.757175 |
| C | -5.630211 | 4.705303 | -1.568860 |
| C | -6.785680 | 4.354742 | -2.221974 |
| H | -5.259662 | 5.734303 | -1.610701 |
| H | -7.352060 | 5.103307 | -2.783047 |
| C | -6.535886 | 2.061628 | -1.477256 |
| C | -7.231763 | 3.011803 | -2.185479 |
| H | -6.887908 | 1.028323 | -1.469748 |
| H | -8.135416 | 2.725583 | -2.731128 |
| C | -6.264299 | -0.410417 | 0.692978 |
| C | -6.553120 | -1.804204 | 0.779376 |
| C | -7.222121 | 0.505701 | 1.212111 |
| C | -8.415712 | 0.066286 | 1.732804 |
| H | -6.997562 | 1.574144 | 1.202529 |
| H | -9.133513 | 0.790990 | 2.127587 |
| C | -7.802842 | -2.227248 | 1.310220 |
| C | -8.720200 | -1.315464 | 1.770829 |
| H | -8.015273 | -3.299855 | 1.357147 |
| H | -9.675932 | -1.652909 | 2.181541 |
| C | 6.932158 | -2.094987 | -0.481879 |
| H | 7.389156 | -1.993502 | -1.482738 |
| H | 7.561409 | -1.565997 | 0.248358 |
| H | 6.951783 | -3.173040 | -0.231529 |
| C | 4.609771 | -2.186079 | -1.544921 |
| H | 4.437469 | -3.261959 | -1.348264 |
| H | 3.629505 | -1.691271 | -1.593079 |
| H | 5.072330 | -2.115094 | -2.545129 |
| Charge: | 0 |
| Multiplicity: | 1 |