| Title: | Mannich_S_initial_TS139_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489993 |
| 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_TS139_0 | |||
| C | 2.866955 | 2.533533 | 1.100403 |
| H | 4.221009 | 3.992395 | 1.878302 |
| C | 4.097257 | 2.960316 | 1.536154 |
| C | 3.817755 | 0.328545 | 0.555854 |
| C | 2.741700 | 1.189243 | 0.643658 |
| C | 2.629071 | -1.840158 | 0.227880 |
| C | 3.640149 | -0.971585 | -0.150283 |
| C | 3.288608 | -3.455588 | -1.428819 |
| C | 2.433630 | -3.105721 | -0.407537 |
| H | 3.193223 | -4.437609 | -1.901330 |
| O | 1.807806 | -1.513084 | 1.261472 |
| O | 1.517676 | 0.762754 | 0.223085 |
| P | 0.691132 | -0.300565 | 1.195097 |
| O | -0.487214 | -0.699730 | 0.315615 |
| O | 0.472000 | 0.208135 | 2.565960 |
| H | -1.638950 | 0.775083 | 0.271904 |
| H | -5.381607 | 0.863022 | 4.761159 |
| C | -4.773204 | 0.983485 | 3.860580 |
| C | -3.209771 | 1.261109 | 1.554048 |
| C | -4.046312 | -0.094641 | 3.371450 |
| C | -4.707353 | 2.217773 | 3.212610 |
| C | -3.917321 | 2.351209 | 2.076479 |
| C | -3.254789 | 0.016831 | 2.220390 |
| H | -4.067655 | -1.067388 | 3.869115 |
| H | -5.252347 | 3.082617 | 3.598832 |
| H | -3.836046 | 3.326313 | 1.588308 |
| N | -2.443915 | 1.407837 | 0.371990 |
| C | -2.786404 | 2.174307 | -0.676267 |
| H | -3.603166 | 2.872634 | -0.480566 |
| C | -1.751667 | 2.683966 | -1.599099 |
| C | 0.179640 | 3.767491 | -3.314498 |
| C | -1.994375 | 3.887278 | -2.276965 |
| C | -0.525364 | 2.034194 | -1.784554 |
| C | 0.432998 | 2.575258 | -2.635988 |
| C | -1.035953 | 4.426740 | -3.129282 |
| H | -2.932455 | 4.424440 | -2.111353 |
| H | -0.288065 | 1.113281 | -1.250062 |
| H | 1.391101 | 2.061592 | -2.753153 |
| H | -1.235162 | 5.374579 | -3.636080 |
| H | 0.937664 | 4.192755 | -3.978627 |
| O | -2.653802 | -1.099271 | 1.785730 |
| H | -1.858368 | -0.958019 | 1.202814 |
| C | 1.345852 | -4.032772 | 0.001072 |
| C | -4.152784 | 1.124874 | -1.992285 |
| C | -3.351459 | -0.020053 | -1.970052 |
| O | -3.383744 | -0.868333 | -0.991346 |
| Si | -4.228594 | -2.366120 | -0.699879 |
| C | -2.949393 | -3.567623 | -0.093689 |
| C | -4.902296 | -2.822171 | -2.392139 |
| C | -5.626760 | -2.073415 | 0.496461 |
| O | -2.415654 | -0.166903 | -2.883378 |
| C | -1.418220 | -1.178304 | -2.724887 |
| H | -2.751460 | -3.414393 | 0.979365 |
| H | -1.995764 | -3.425229 | -0.628821 |
| H | -3.284031 | -4.608077 | -0.255693 |
| H | -4.102094 | -2.981376 | -3.136283 |
| H | -5.578033 | -2.038007 | -2.779406 |
| H | -5.484669 | -3.759153 | -2.327024 |
| H | -6.041900 | -3.052205 | 0.800818 |
| H | -5.279836 | -1.557686 | 1.406848 |
| H | -6.444323 | -1.485022 | 0.047382 |
| H | -1.846564 | -2.168793 | -2.952447 |
| H | -1.000012 | -1.164385 | -1.704566 |
| H | -0.643902 | -0.934916 | -3.464446 |
| C | 1.693076 | 3.442486 | 0.995063 |
| C | 0.517504 | 3.196469 | 1.718366 |
| C | -0.613338 | 3.973281 | 1.502922 |
| C | -0.554886 | 5.002866 | 0.568133 |
| C | 0.615580 | 5.310619 | -0.116900 |
| C | 1.738797 | 4.521599 | 0.103348 |
| H | 0.473431 | 2.355943 | 2.416803 |
| H | -1.539680 | 3.765426 | 2.039752 |
| N | -1.775079 | 5.741856 | 0.237957 |
| H | 0.623152 | 6.127986 | -0.838193 |
| H | 2.654273 | 4.714775 | -0.462464 |
| C | 0.646886 | -4.749803 | -0.984452 |
| C | -0.348507 | -5.657951 | -0.647516 |
| C | -0.651362 | -5.844761 | 0.695888 |
| C | 0.021359 | -5.157256 | 1.700012 |
| C | 1.015203 | -4.251306 | 1.348231 |
| H | 0.872846 | -4.577145 | -2.040024 |
| H | -0.906912 | -6.202677 | -1.409470 |
| N | -1.740990 | -6.759641 | 1.060089 |
| H | -0.242785 | -5.331159 | 2.743841 |
| H | 1.540164 | -3.704488 | 2.131681 |
| O | -1.673915 | 6.737450 | -0.443323 |
| O | -2.835450 | 5.294815 | 0.636873 |
| O | -1.878011 | -7.035897 | 2.230631 |
| O | -2.446309 | -7.177938 | 0.163575 |
| C | 5.209344 | 2.077090 | 1.595080 |
| C | 5.073194 | 0.743083 | 1.112856 |
| C | 6.455371 | 2.499293 | 2.133768 |
| C | 7.518706 | 1.633908 | 2.214716 |
| H | 6.548704 | 3.528086 | 2.494876 |
| H | 8.470539 | 1.967928 | 2.636887 |
| C | 6.186924 | -0.133856 | 1.228534 |
| C | 7.375624 | 0.299470 | 1.765511 |
| H | 6.086231 | -1.169626 | 0.896716 |
| H | 8.215808 | -0.395114 | 1.853190 |
| C | 4.457930 | -1.306683 | -1.282928 |
| C | 4.295160 | -2.578165 | -1.902014 |
| C | 5.409782 | -0.408530 | -1.844368 |
| C | 6.181989 | -0.774814 | -2.920701 |
| H | 5.520927 | 0.589977 | -1.418705 |
| H | 6.902792 | -0.064111 | -3.334807 |
| C | 5.121471 | -2.937362 | -3.002656 |
| C | 6.051001 | -2.059154 | -3.501106 |
| H | 4.993434 | -3.926312 | -3.453560 |
| H | 6.678890 | -2.341583 | -4.350642 |
| C | -4.242179 | 1.910704 | -3.276527 |
| H | -4.565178 | 2.946160 | -3.075935 |
| H | -3.284385 | 1.944244 | -3.815078 |
| H | -4.999150 | 1.459164 | -3.946224 |
| C | -5.397527 | 1.128669 | -1.133470 |
| H | -6.218306 | 0.566261 | -1.619336 |
| H | -5.223388 | 0.693466 | -0.138015 |
| H | -5.759476 | 2.161323 | -0.989088 |
| Charge: | 0 |
| Multiplicity: | 1 |