| Title: | Mannich_S_initial_TS266_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490040 |
| 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_TS266_0 | |||
| C | 2.139183 | -3.031484 | -0.970113 |
| H | 2.654602 | -5.019702 | -1.565383 |
| C | 3.028294 | -4.049887 | -1.222046 |
| C | 4.000305 | -1.589677 | -0.244744 |
| C | 2.652677 | -1.779462 | -0.516338 |
| C | 4.004080 | 0.880292 | -0.038438 |
| C | 4.410957 | -0.342421 | 0.463540 |
| C | 4.897658 | 2.071873 | 1.847438 |
| C | 4.180470 | 2.103318 | 0.675467 |
| H | 5.065836 | 2.999514 | 2.403537 |
| O | 3.369763 | 0.921462 | -1.240650 |
| O | 1.770983 | -0.773166 | -0.290092 |
| P | 1.769583 | 0.537033 | -1.329927 |
| O | 0.963013 | 1.575329 | -0.578259 |
| O | 1.455202 | 0.135084 | -2.720838 |
| H | -2.621992 | -0.889112 | 0.166322 |
| H | -2.209185 | 2.188857 | -4.525722 |
| C | -2.516016 | 1.600149 | -3.657020 |
| C | -3.274877 | 0.080373 | -1.468543 |
| C | -1.651257 | 1.500300 | -2.566129 |
| C | -3.754207 | 0.956030 | -3.655308 |
| C | -4.131226 | 0.177143 | -2.559289 |
| C | -2.033724 | 0.747861 | -1.452937 |
| H | -0.671259 | 1.980744 | -2.572406 |
| H | -4.420157 | 1.036052 | -4.518047 |
| H | -5.074678 | -0.374110 | -2.571537 |
| N | -3.491564 | -0.723851 | -0.336727 |
| C | -4.640374 | -1.132239 | 0.210544 |
| H | -5.507856 | -1.104328 | -0.453221 |
| C | -4.587452 | -2.273367 | 1.147288 |
| C | -4.523388 | -4.513717 | 2.826748 |
| C | -5.670811 | -3.157933 | 1.194836 |
| C | -3.462731 | -2.531320 | 1.944064 |
| C | -3.434150 | -3.642641 | 2.780422 |
| C | -5.640128 | -4.271223 | 2.029086 |
| H | -6.534490 | -2.989034 | 0.545891 |
| H | -2.589703 | -1.873093 | 1.920502 |
| H | -2.549552 | -3.834402 | 3.393581 |
| H | -6.485875 | -4.963297 | 2.041567 |
| H | -4.494937 | -5.391726 | 3.477836 |
| O | -1.314958 | 0.596076 | -0.338321 |
| H | -0.377706 | 1.027984 | -0.403171 |
| C | 3.447528 | 3.319748 | 0.237895 |
| C | -5.585481 | 0.425248 | 1.381962 |
| C | -4.348351 | 0.968355 | 1.754469 |
| O | -3.682023 | 1.775763 | 1.008657 |
| Si | -3.415927 | 3.469643 | 0.667969 |
| C | -1.582892 | 3.757476 | 0.768485 |
| C | -4.354558 | 4.339945 | 2.036089 |
| C | -4.140993 | 3.812040 | -1.011068 |
| O | -3.739457 | 0.493230 | 2.822862 |
| C | -2.376964 | 0.847155 | 3.057236 |
| H | -1.201709 | 3.579856 | 1.789138 |
| H | -1.361677 | 4.809387 | 0.507764 |
| H | -1.004596 | 3.113727 | 0.085679 |
| H | -3.969550 | 4.067071 | 3.034935 |
| H | -5.431930 | 4.097917 | 2.003012 |
| H | -4.253935 | 5.435207 | 1.929728 |
| H | -3.809921 | 4.809482 | -1.353800 |
| H | -3.798820 | 3.074100 | -1.756738 |
| H | -5.244037 | 3.808830 | -0.992436 |
| H | -2.312209 | 1.882293 | 3.431437 |
| H | -1.781903 | 0.746225 | 2.135639 |
| H | -2.024032 | 0.154294 | 3.832312 |
| C | 0.669845 | -3.252513 | -1.090284 |
| C | -0.134234 | -2.466374 | -1.931001 |
| C | -1.500648 | -2.711750 | -2.030013 |
| C | -2.062190 | -3.739644 | -1.275619 |
| C | -1.290741 | -4.536418 | -0.434225 |
| C | 0.074360 | -4.285390 | -0.349417 |
| H | 0.315624 | -1.652964 | -2.510600 |
| H | -2.129884 | -2.112541 | -2.690149 |
| N | -3.502658 | -4.004452 | -1.367603 |
| H | -1.764774 | -5.330991 | 0.143012 |
| H | 0.693139 | -4.892408 | 0.317386 |
| C | 2.609784 | 3.955883 | 1.164862 |
| C | 1.779386 | 5.000580 | 0.783243 |
| C | 1.799836 | 5.413807 | -0.544119 |
| C | 2.653725 | 4.836564 | -1.479815 |
| C | 3.474436 | 3.787900 | -1.082939 |
| H | 2.568131 | 3.583622 | 2.191649 |
| H | 1.099936 | 5.477755 | 1.489914 |
| N | 0.874763 | 6.469209 | -0.973177 |
| H | 2.650126 | 5.196456 | -2.509273 |
| H | 4.119323 | 3.302830 | -1.817272 |
| O | -3.936382 | -4.982700 | -0.797837 |
| O | -4.187651 | -3.226657 | -2.003671 |
| O | 1.012650 | 6.927590 | -2.085056 |
| O | 0.014138 | 6.821549 | -0.188076 |
| C | 4.430184 | -3.861649 | -1.098095 |
| C | 4.927614 | -2.617343 | -0.615011 |
| C | 5.347007 | -4.888363 | -1.454828 |
| C | 6.702270 | -4.688070 | -1.360556 |
| H | 4.951043 | -5.841621 | -1.818602 |
| H | 7.398402 | -5.482425 | -1.644038 |
| C | 6.337055 | -2.434626 | -0.547541 |
| C | 7.199442 | -3.441014 | -0.910737 |
| H | 6.731648 | -1.472701 | -0.212028 |
| H | 8.279201 | -3.274618 | -0.859208 |
| C | 5.091714 | -0.375822 | 1.728743 |
| C | 5.384409 | 0.853937 | 2.389269 |
| C | 5.458884 | -1.585561 | 2.384088 |
| C | 6.130954 | -1.570369 | 3.583124 |
| H | 5.197431 | -2.542021 | 1.929358 |
| H | 6.401309 | -2.515704 | 4.062318 |
| C | 6.094251 | 0.838299 | 3.621591 |
| C | 6.470397 | -0.345743 | 4.205533 |
| H | 6.324851 | 1.793209 | 4.104211 |
| H | 7.013903 | -0.346449 | 5.154540 |
| C | -6.416635 | -0.255928 | 2.442274 |
| H | -7.138798 | -0.950693 | 1.981403 |
| H | -5.803018 | -0.825861 | 3.154826 |
| H | -7.001860 | 0.492751 | 3.010241 |
| C | -6.361602 | 1.154709 | 0.307877 |
| H | -6.881022 | 2.043663 | 0.714988 |
| H | -5.716705 | 1.481278 | -0.522761 |
| H | -7.142716 | 0.495096 | -0.109900 |
| Charge: | 0 |
| Multiplicity: | 1 |