| Title: | Mannich_R_initial_TS331_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490389 |
| 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_TS331_0 | |||
| C | 0.754000 | -3.427894 | -1.361677 |
| H | 1.097165 | -5.447832 | -1.972855 |
| C | 1.552803 | -4.509401 | -1.642129 |
| C | 2.730382 | -2.127346 | -0.689496 |
| C | 1.373586 | -2.226401 | -0.919179 |
| C | 3.012290 | 0.345342 | -0.489870 |
| C | 3.262657 | -0.922618 | 0.005869 |
| C | 4.337074 | 1.366457 | 1.237691 |
| C | 3.589906 | 1.514158 | 0.092827 |
| H | 4.777584 | 2.250957 | 1.707709 |
| O | 2.221608 | 0.493048 | -1.595185 |
| O | 0.567067 | -1.175611 | -0.627192 |
| P | 0.596319 | 0.247012 | -1.479063 |
| O | 0.014500 | 1.185064 | -0.418969 |
| O | 0.012705 | 0.140831 | -2.831172 |
| H | -1.110102 | 0.093483 | 0.532295 |
| H | 1.643868 | -2.930952 | 4.681403 |
| C | 0.978922 | -2.444375 | 3.962497 |
| C | -0.701733 | -1.172960 | 2.127169 |
| C | 1.327918 | -1.205406 | 3.437689 |
| C | -0.196417 | -3.073560 | 3.549289 |
| C | -1.021804 | -2.438354 | 2.627004 |
| C | 0.510546 | -0.555443 | 2.506923 |
| H | 2.257830 | -0.708335 | 3.725748 |
| H | -0.464764 | -4.061927 | 3.931291 |
| H | -1.928226 | -2.938114 | 2.274027 |
| N | -1.567373 | -0.508430 | 1.228223 |
| C | -2.904754 | -0.552252 | 1.241433 |
| H | -3.339212 | -1.327593 | 1.877907 |
| C | -3.659965 | -0.269349 | 0.000073 |
| C | -5.123336 | 0.120005 | -2.361200 |
| C | -4.931715 | -0.839942 | -0.155848 |
| C | -3.129280 | 0.500498 | -1.045115 |
| C | -3.855509 | 0.684173 | -2.219087 |
| C | -5.663162 | -0.641119 | -1.323542 |
| H | -5.343545 | -1.476158 | 0.632274 |
| H | -2.136723 | 0.951039 | -0.971200 |
| H | -3.406042 | 1.255617 | -3.035670 |
| H | -6.640106 | -1.116681 | -1.438183 |
| H | -5.685755 | 0.253957 | -3.289313 |
| O | 0.912746 | 0.643578 | 2.054864 |
| H | 0.585667 | 0.860577 | 1.144635 |
| C | 3.448723 | 2.866363 | -0.514820 |
| C | -3.671241 | 0.851532 | 2.691838 |
| C | -2.970108 | 1.911471 | 2.108768 |
| O | -3.405649 | 2.600661 | 1.105315 |
| Si | -4.308101 | 3.882981 | 0.402347 |
| C | -3.232408 | 4.448755 | -1.009381 |
| C | -4.509101 | 5.163790 | 1.750302 |
| C | -5.944766 | 3.198969 | -0.172068 |
| O | -1.727217 | 2.105111 | 2.477876 |
| C | -0.935693 | 3.107871 | 1.842982 |
| H | -3.047066 | 3.616012 | -1.709939 |
| H | -2.254416 | 4.813194 | -0.650554 |
| H | -3.714424 | 5.267733 | -1.572612 |
| H | -5.047611 | 4.744583 | 2.619028 |
| H | -5.093663 | 6.025232 | 1.379805 |
| H | -3.534919 | 5.547508 | 2.100770 |
| H | -5.801291 | 2.263315 | -0.740595 |
| H | -6.440963 | 3.927215 | -0.839597 |
| H | -6.628779 | 2.995761 | 0.669466 |
| H | -1.363170 | 4.105238 | 2.040279 |
| H | -0.863456 | 2.912982 | 0.763249 |
| H | 0.056403 | 3.018382 | 2.300727 |
| C | -0.729867 | -3.497741 | -1.441993 |
| C | -1.443465 | -2.694290 | -2.342709 |
| C | -2.827877 | -2.790849 | -2.424831 |
| C | -3.493370 | -3.660142 | -1.566504 |
| C | -2.816365 | -4.444130 | -0.638114 |
| C | -1.427609 | -4.369512 | -0.595077 |
| H | -0.913686 | -1.971501 | -2.969828 |
| H | -3.395258 | -2.182991 | -3.130761 |
| N | -4.954755 | -3.743060 | -1.629580 |
| H | -3.375399 | -5.103009 | 0.028085 |
| H | -0.871705 | -4.980511 | 0.121290 |
| C | 4.603812 | 3.622365 | -0.766475 |
| C | 4.522392 | 4.913355 | -1.278095 |
| C | 3.265393 | 5.447324 | -1.538683 |
| C | 2.100799 | 4.721977 | -1.307826 |
| C | 2.196921 | 3.432765 | -0.797493 |
| H | 5.586044 | 3.184493 | -0.569118 |
| H | 5.415186 | 5.505935 | -1.480921 |
| N | 3.163763 | 6.816031 | -2.069730 |
| H | 1.132903 | 5.173647 | -1.528939 |
| H | 1.287721 | 2.857570 | -0.610253 |
| O | -5.496357 | -3.404096 | -2.659195 |
| O | -5.539348 | -4.134536 | -0.638978 |
| O | 4.195615 | 7.413963 | -2.284895 |
| O | 2.052978 | 7.265236 | -2.255720 |
| C | 2.968533 | -4.424166 | -1.552808 |
| C | 3.570782 | -3.220313 | -1.084802 |
| C | 3.796298 | -5.517743 | -1.927153 |
| C | 5.164641 | -5.421870 | -1.861158 |
| H | 3.321006 | -6.438303 | -2.279726 |
| H | 5.791597 | -6.267649 | -2.156844 |
| C | 4.990670 | -3.147214 | -1.044083 |
| H | 5.466384 | -2.220032 | -0.716875 |
| C | 5.765216 | -4.217436 | -1.422886 |
| H | 6.855344 | -4.135424 | -1.391757 |
| C | 3.977116 | -1.056665 | 1.244224 |
| C | 4.513723 | 0.106682 | 1.861816 |
| C | 4.123905 | -2.301392 | 1.918379 |
| C | 4.786452 | -2.383523 | 3.119338 |
| H | 3.678946 | -3.199804 | 1.488461 |
| H | 4.876087 | -3.350961 | 3.621568 |
| C | 5.197861 | -0.008045 | 3.102835 |
| C | 5.337348 | -1.226770 | 3.720324 |
| H | 5.605680 | 0.897519 | 3.562393 |
| H | 5.862102 | -1.304560 | 4.676646 |
| C | -3.126949 | 0.268027 | 3.977119 |
| H | -3.448194 | 0.874683 | 4.845120 |
| H | -3.517297 | -0.752727 | 4.132726 |
| H | -2.028766 | 0.218786 | 3.985216 |
| C | -5.172348 | 0.822431 | 2.554572 |
| H | -5.647597 | 1.482400 | 3.305916 |
| H | -5.513855 | 1.129209 | 1.556045 |
| H | -5.553694 | -0.196908 | 2.739417 |
| Charge: | 0 |
| Multiplicity: | 1 |