| Title: | Mannich_S_initial_TS191_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490013 |
| 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_initial_TS191_0 | |||
| C | 4.449570 | -1.392511 | -0.009782 |
| H | 6.308566 | -2.312118 | -0.532052 |
| C | 5.764573 | -1.370225 | -0.411701 |
| C | 4.404100 | 1.072236 | -0.048892 |
| C | 3.783841 | -0.145340 | 0.164402 |
| C | 2.387668 | 2.450771 | -0.431279 |
| C | 3.615471 | 2.312801 | 0.194012 |
| C | 1.987135 | 4.568798 | 0.632228 |
| C | 1.528030 | 3.565134 | -0.191922 |
| H | 1.369521 | 5.456090 | 0.801394 |
| O | 1.972728 | 1.486108 | -1.295924 |
| O | 2.464222 | -0.163488 | 0.512307 |
| P | 1.388237 | 0.048046 | -0.725691 |
| O | 0.041176 | 0.245039 | -0.098895 |
| O | 1.620742 | -0.965948 | -1.801710 |
| H | -1.038360 | -1.110598 | 0.063199 |
| H | -0.103404 | -6.668707 | -1.490784 |
| C | -0.438265 | -5.688335 | -1.142533 |
| C | -1.278943 | -3.175121 | -0.254902 |
| C | -0.217370 | -4.558175 | -1.925509 |
| C | -1.073444 | -5.566422 | 0.094208 |
| C | -1.476205 | -4.309962 | 0.538648 |
| C | -0.639183 | -3.292593 | -1.505585 |
| H | 0.264217 | -4.631233 | -2.903877 |
| H | -1.224379 | -6.444312 | 0.726940 |
| H | -1.934325 | -4.198816 | 1.525997 |
| N | -1.699618 | -1.901063 | 0.200823 |
| C | -2.921344 | -1.665056 | 0.708064 |
| H | -3.508052 | -2.577402 | 0.865505 |
| C | -3.109873 | -0.632325 | 1.762739 |
| C | -3.505901 | 1.193619 | 3.856243 |
| C | -4.127330 | -0.832159 | 2.705449 |
| C | -2.288217 | 0.498854 | 1.878378 |
| C | -2.494656 | 1.403077 | 2.917779 |
| C | -4.324434 | 0.069984 | 3.748520 |
| H | -4.761265 | -1.722228 | 2.635388 |
| H | -1.465452 | 0.664911 | 1.176237 |
| H | -1.841162 | 2.276175 | 3.000754 |
| H | -5.112625 | -0.112093 | 4.484727 |
| H | -3.651545 | 1.902518 | 4.676541 |
| O | -0.540044 | -2.224375 | -2.317731 |
| H | 0.345149 | -1.745375 | -2.209350 |
| C | 0.149586 | 3.607945 | -0.744159 |
| C | -4.062161 | -1.002037 | -0.900086 |
| C | -5.304504 | -1.065216 | -0.253714 |
| O | -5.889301 | -0.116253 | 0.400124 |
| Si | -6.549378 | 1.484310 | 0.230323 |
| C | -5.429936 | 2.648151 | 1.151614 |
| C | -8.194379 | 1.334447 | 1.108681 |
| C | -6.777209 | 1.786572 | -1.592415 |
| O | -5.879842 | -2.255717 | -0.161775 |
| C | -7.107393 | -2.390028 | 0.533580 |
| H | -5.775869 | 3.687575 | 1.014317 |
| H | -4.384129 | 2.592169 | 0.811496 |
| H | -5.440869 | 2.404861 | 2.227818 |
| H | -8.874016 | 0.631971 | 0.595227 |
| H | -8.698110 | 2.317234 | 1.149264 |
| H | -8.055142 | 0.986244 | 2.147481 |
| H | -7.264268 | 2.766271 | -1.743600 |
| H | -5.833720 | 1.816546 | -2.160070 |
| H | -7.427755 | 1.010117 | -2.033848 |
| H | -7.899371 | -1.796803 | 0.047739 |
| H | -7.008313 | -2.073578 | 1.584090 |
| H | -7.358972 | -3.457571 | 0.482100 |
| C | 3.734186 | -2.673143 | 0.224928 |
| C | 3.826275 | -3.709396 | -0.714278 |
| C | 3.215576 | -4.937542 | -0.487437 |
| C | 2.500445 | -5.120167 | 0.691012 |
| C | 2.361449 | -4.102013 | 1.628982 |
| C | 2.979372 | -2.881226 | 1.389389 |
| H | 4.370908 | -3.541857 | -1.646779 |
| H | 3.282909 | -5.751270 | -1.209995 |
| N | 1.890222 | -6.426767 | 0.962047 |
| H | 1.783319 | -4.279857 | 2.536007 |
| H | 2.880694 | -2.077714 | 2.121189 |
| C | -0.152133 | 3.206722 | -2.055807 |
| C | -1.458293 | 3.232663 | -2.526477 |
| C | -2.469975 | 3.686203 | -1.684704 |
| C | -2.206347 | 4.111468 | -0.386472 |
| C | -0.898829 | 4.053123 | 0.077473 |
| H | 0.644261 | 2.857630 | -2.712762 |
| H | -1.699440 | 2.907752 | -3.539129 |
| N | -3.849520 | 3.705026 | -2.171701 |
| H | -3.018666 | 4.468142 | 0.247102 |
| H | -0.688768 | 4.339733 | 1.110943 |
| O | 1.293702 | -6.566024 | 2.008785 |
| O | 2.021725 | -7.296935 | 0.127056 |
| O | -4.688224 | 4.252996 | -1.484052 |
| O | -4.087036 | 3.160133 | -3.230568 |
| C | 6.439523 | -0.153492 | -0.693613 |
| C | 5.752335 | 1.084770 | -0.535526 |
| C | 7.783071 | -0.151388 | -1.159615 |
| C | 8.414793 | 1.022940 | -1.487006 |
| H | 8.302709 | -1.108820 | -1.264168 |
| H | 9.446333 | 1.012034 | -1.849877 |
| C | 6.425354 | 2.281034 | -0.910431 |
| C | 7.719687 | 2.250563 | -1.371702 |
| H | 5.898277 | 3.234766 | -0.839534 |
| H | 8.214459 | 3.182808 | -1.658605 |
| C | 4.042668 | 3.320898 | 1.119426 |
| C | 3.234875 | 4.480721 | 1.298484 |
| C | 5.229128 | 3.204238 | 1.897612 |
| C | 5.613667 | 4.204917 | 2.757279 |
| H | 5.837318 | 2.301885 | 1.812667 |
| H | 6.528502 | 4.090277 | 3.345541 |
| C | 3.667271 | 5.507407 | 2.183352 |
| C | 4.834422 | 5.379242 | 2.893974 |
| H | 3.042941 | 6.399142 | 2.296889 |
| H | 5.156367 | 6.171626 | 3.575389 |
| C | -3.780734 | -2.076745 | -1.930872 |
| H | -2.737706 | -1.988529 | -2.271832 |
| H | -3.944600 | -3.094874 | -1.545388 |
| H | -4.435130 | -1.935575 | -2.810912 |
| C | -3.447117 | 0.336277 | -1.227614 |
| H | -3.768585 | 0.686761 | -2.224978 |
| H | -3.682950 | 1.114472 | -0.487181 |
| H | -2.346766 | 0.237735 | -1.262917 |
| Charge: | 0 |
| Multiplicity: | 1 |