| Title: | Mannich_S_initial_TS35_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489940 |
| 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_TS35_0 | |||
| C | 2.511521 | -2.766408 | 0.612354 |
| H | 3.177535 | -4.715649 | 0.034947 |
| C | 3.415386 | -3.647941 | 0.066001 |
| C | 4.056722 | -0.902940 | 0.140916 |
| C | 2.868162 | -1.386570 | 0.660307 |
| C | 3.331337 | 1.414099 | -0.299085 |
| C | 4.302054 | 0.566249 | 0.204476 |
| C | 4.554870 | 3.373577 | 0.361339 |
| C | 3.420143 | 2.832660 | -0.195784 |
| H | 4.654783 | 4.460841 | 0.436972 |
| O | 2.211951 | 0.880458 | -0.868966 |
| O | 1.973505 | -0.505637 | 1.195994 |
| P | 1.020940 | 0.335088 | 0.137323 |
| O | 0.348411 | 1.430110 | 0.880242 |
| O | 0.239183 | -0.662955 | -0.687595 |
| H | -1.274056 | -1.477107 | -0.547346 |
| H | -2.124411 | -4.946214 | -5.208705 |
| C | -2.124618 | -4.327974 | -4.306446 |
| C | -2.116833 | -2.715627 | -2.020131 |
| C | -1.245301 | -3.257735 | -4.207069 |
| C | -2.990396 | -4.622293 | -3.250199 |
| C | -2.970808 | -3.822251 | -2.114629 |
| C | -1.212949 | -2.434639 | -3.070070 |
| H | -0.551236 | -3.014096 | -5.015206 |
| H | -3.667363 | -5.478670 | -3.302737 |
| H | -3.612321 | -4.065318 | -1.263293 |
| N | -2.168156 | -1.889615 | -0.868242 |
| C | -3.300364 | -1.504874 | -0.268632 |
| H | -4.195778 | -2.061633 | -0.557233 |
| C | -3.262437 | -1.079174 | 1.148354 |
| C | -3.233140 | -0.362711 | 3.854369 |
| C | -4.264309 | -1.538559 | 2.012187 |
| C | -2.258302 | -0.244120 | 1.647715 |
| C | -2.242021 | 0.109373 | 2.992548 |
| C | -4.244188 | -1.188244 | 3.360972 |
| H | -5.041314 | -2.210881 | 1.636714 |
| H | -1.480743 | 0.162464 | 1.000027 |
| H | -1.437176 | 0.756069 | 3.352437 |
| H | -5.011327 | -1.582368 | 4.032739 |
| H | -3.215187 | -0.094689 | 4.914790 |
| O | -0.362435 | -1.403222 | -3.087356 |
| H | -0.079097 | -1.076375 | -2.187613 |
| C | 2.251352 | 3.670739 | -0.567376 |
| C | -3.967181 | 0.206405 | -1.405583 |
| C | -4.776797 | 0.727990 | -0.391871 |
| O | -4.425610 | 1.618352 | 0.477108 |
| Si | -3.945331 | 3.293019 | 0.579926 |
| C | -4.128206 | 4.020675 | -1.128193 |
| C | -2.248595 | 3.384009 | 1.322509 |
| C | -5.215581 | 4.012233 | 1.750760 |
| O | -5.963972 | 0.170874 | -0.201021 |
| C | -6.769821 | 0.609143 | 0.882401 |
| H | -3.339662 | 3.690622 | -1.822420 |
| H | -4.061865 | 5.121976 | -1.064596 |
| H | -5.107796 | 3.764859 | -1.570876 |
| H | -1.462875 | 2.793045 | 0.817304 |
| H | -2.277997 | 3.049099 | 2.373968 |
| H | -1.938136 | 4.445257 | 1.313411 |
| H | -4.956750 | 5.060019 | 1.988365 |
| H | -6.231082 | 4.008545 | 1.317192 |
| H | -5.239673 | 3.447230 | 2.699495 |
| H | -7.076715 | 1.658194 | 0.738957 |
| H | -6.232936 | 0.506422 | 1.838145 |
| H | -7.654772 | -0.040982 | 0.870681 |
| C | 1.165849 | -3.214149 | 1.057032 |
| C | 0.409579 | -4.045182 | 0.217891 |
| C | -0.877005 | -4.437247 | 0.567620 |
| C | -1.402291 | -3.995083 | 1.775893 |
| C | -0.670251 | -3.193811 | 2.647092 |
| C | 0.609803 | -2.800265 | 2.277978 |
| H | 0.816370 | -4.351463 | -0.749337 |
| H | -1.478183 | -5.055096 | -0.100032 |
| N | -2.779646 | -4.345091 | 2.125403 |
| H | -1.118874 | -2.864744 | 3.585540 |
| H | 1.180397 | -2.146249 | 2.938840 |
| C | 1.740175 | 4.573848 | 0.374413 |
| C | 0.588808 | 5.305012 | 0.113797 |
| C | -0.048385 | 5.128038 | -1.109475 |
| C | 0.451472 | 4.265269 | -2.081704 |
| C | 1.599631 | 3.535403 | -1.801796 |
| H | 2.226851 | 4.665909 | 1.348408 |
| H | 0.169306 | 5.988755 | 0.852434 |
| N | -1.298046 | 5.846658 | -1.370678 |
| H | -0.068212 | 4.162568 | -3.035048 |
| H | 1.984315 | 2.834424 | -2.544384 |
| O | -3.100993 | -4.294211 | 3.291244 |
| O | -3.531879 | -4.652486 | 1.218724 |
| O | -1.738292 | 5.831088 | -2.499814 |
| O | -1.836942 | 6.406295 | -0.434155 |
| C | 4.643459 | -3.208971 | -0.492899 |
| C | 4.958583 | -1.819128 | -0.492505 |
| C | 5.543557 | -4.129543 | -1.097368 |
| C | 6.693743 | -3.693998 | -1.707215 |
| H | 5.294467 | -5.195007 | -1.078654 |
| H | 7.376165 | -4.409790 | -2.173860 |
| C | 6.142337 | -1.397849 | -1.160808 |
| C | 6.985914 | -2.309405 | -1.749004 |
| H | 6.376027 | -0.332496 | -1.211867 |
| H | 7.888005 | -1.960971 | -2.259834 |
| C | 5.450204 | 1.136693 | 0.846871 |
| C | 5.590491 | 2.555044 | 0.882287 |
| C | 6.444305 | 0.348180 | 1.492002 |
| C | 7.537204 | 0.932195 | 2.086162 |
| H | 6.330301 | -0.737162 | 1.519324 |
| H | 8.286304 | 0.304228 | 2.576711 |
| C | 6.739922 | 3.129311 | 1.492334 |
| C | 7.698352 | 2.338553 | 2.075906 |
| H | 6.840141 | 4.219070 | 1.498866 |
| H | 8.576053 | 2.790775 | 2.545989 |
| C | -4.647037 | -0.498656 | -2.562514 |
| H | -5.501191 | -1.114080 | -2.241112 |
| H | -5.021329 | 0.241840 | -3.294558 |
| H | -3.930412 | -1.146990 | -3.091243 |
| C | -2.682986 | 0.908906 | -1.754775 |
| H | -2.848313 | 1.664218 | -2.544364 |
| H | -2.203370 | 1.398684 | -0.892823 |
| H | -1.955936 | 0.187555 | -2.161036 |
| Charge: | 0 |
| Multiplicity: | 1 |