| Title: | Mannich_S_initial_TS45_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489946 |
| 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_TS45_0 | |||
| C | 1.731823 | -3.241592 | 0.328679 |
| H | 2.067211 | -5.224533 | -0.394925 |
| C | 2.496967 | -4.229257 | -0.245327 |
| C | 3.618628 | -1.673588 | 0.141497 |
| C | 2.321426 | -1.960173 | 0.526319 |
| C | 3.401980 | 0.763140 | -0.187073 |
| C | 4.128132 | -0.288594 | 0.343104 |
| C | 4.976596 | 2.380750 | 0.632609 |
| C | 3.804087 | 2.123029 | -0.041120 |
| H | 5.324922 | 3.413136 | 0.733882 |
| O | 2.243839 | 0.495825 | -0.859617 |
| O | 1.553862 | -0.965266 | 1.065745 |
| P | 0.891316 | 0.118799 | 0.006487 |
| O | 0.373928 | 1.277139 | 0.783362 |
| O | 0.005879 | -0.651851 | -0.945716 |
| H | -1.655882 | -1.139046 | -0.773037 |
| H | -3.554119 | -3.518104 | -5.802756 |
| C | -3.358384 | -3.071650 | -4.823688 |
| C | -2.843153 | -1.896249 | -2.336241 |
| C | -2.252569 | -2.250294 | -4.652350 |
| C | -4.203044 | -3.341532 | -3.743890 |
| C | -3.931460 | -2.763077 | -2.510751 |
| C | -1.962068 | -1.653211 | -3.414859 |
| H | -1.569960 | -2.034582 | -5.477955 |
| H | -5.058706 | -4.012159 | -3.855138 |
| H | -4.556038 | -3.004897 | -1.646260 |
| N | -2.636841 | -1.289592 | -1.069493 |
| C | -3.622907 | -0.793156 | -0.317604 |
| H | -4.630118 | -1.048698 | -0.654664 |
| C | -3.476761 | -0.706721 | 1.151152 |
| C | -3.283316 | -0.684376 | 3.943626 |
| C | -4.557937 | -1.122305 | 1.940591 |
| C | -2.308317 | -0.256367 | 1.773216 |
| C | -2.214179 | -0.246853 | 3.161174 |
| C | -4.457406 | -1.123088 | 3.329861 |
| H | -5.471910 | -1.487134 | 1.463351 |
| H | -1.469178 | 0.127660 | 1.190705 |
| H | -1.289299 | 0.105284 | 3.625255 |
| H | -5.294393 | -1.484785 | 3.932653 |
| H | -3.201653 | -0.689177 | 5.034519 |
| O | -0.894249 | -0.851543 | -3.363960 |
| H | -0.508340 | -0.721198 | -2.453375 |
| C | 2.958489 | 3.231413 | -0.552800 |
| C | -3.898388 | 1.247450 | -1.070208 |
| C | -4.279661 | 1.805229 | 0.150719 |
| O | -3.467682 | 2.343731 | 1.002635 |
| Si | -2.505213 | 3.729433 | 1.416572 |
| C | -1.511462 | 4.332586 | -0.035658 |
| C | -1.420334 | 3.142640 | 2.802266 |
| C | -3.752782 | 5.022618 | 1.953996 |
| O | -5.535263 | 1.649669 | 0.545820 |
| C | -5.916361 | 2.050082 | 1.852367 |
| H | -0.702945 | 3.620299 | -0.273028 |
| H | -1.048151 | 5.293778 | 0.254840 |
| H | -2.116316 | 4.518554 | -0.938898 |
| H | -0.858675 | 3.998675 | 3.219401 |
| H | -0.692388 | 2.411812 | 2.404098 |
| H | -2.003871 | 2.680630 | 3.616770 |
| H | -3.231826 | 5.968664 | 2.189184 |
| H | -4.484541 | 5.241100 | 1.155454 |
| H | -4.303641 | 4.711526 | 2.858751 |
| H | -5.923966 | 3.149115 | 1.933348 |
| H | -5.243194 | 1.620318 | 2.610538 |
| H | -6.934651 | 1.663494 | 1.992714 |
| C | 0.309165 | -3.488123 | 0.679618 |
| C | -0.569201 | -3.961004 | -0.304767 |
| C | -1.908493 | -4.192713 | -0.014488 |
| C | -2.356969 | -3.964964 | 1.281473 |
| C | -1.506888 | -3.518249 | 2.288202 |
| C | -0.177267 | -3.263503 | 1.975242 |
| H | -0.204841 | -4.110530 | -1.324426 |
| H | -2.603252 | -4.527330 | -0.785886 |
| N | -3.775170 | -4.160944 | 1.588476 |
| H | -1.899971 | -3.348339 | 3.291281 |
| H | 0.495219 | -2.879799 | 2.745396 |
| C | 2.718062 | 4.345041 | 0.265630 |
| C | 1.928572 | 5.400847 | -0.171716 |
| C | 1.368948 | 5.332127 | -1.442383 |
| C | 1.593041 | 4.247953 | -2.284826 |
| C | 2.388770 | 3.201258 | -1.835001 |
| H | 3.132318 | 4.368614 | 1.276723 |
| H | 1.722979 | 6.262205 | 0.464600 |
| N | 0.475985 | 6.410766 | -1.885405 |
| H | 1.136851 | 4.229425 | -3.275181 |
| H | 2.562496 | 2.343460 | -2.486116 |
| O | -4.088014 | -4.331015 | 2.745423 |
| O | -4.562692 | -4.125709 | 0.661462 |
| O | 0.029930 | 6.349408 | -3.009955 |
| O | 0.225342 | 7.295536 | -1.091987 |
| C | 3.827054 | -3.987620 | -0.675978 |
| C | 4.391734 | -2.690081 | -0.510576 |
| C | 4.590322 | -5.008354 | -1.306835 |
| C | 5.851639 | -4.751913 | -1.784111 |
| H | 4.146902 | -6.002879 | -1.415610 |
| H | 6.428509 | -5.542356 | -2.272201 |
| C | 5.689466 | -2.449494 | -1.043633 |
| C | 6.398660 | -3.452177 | -1.660214 |
| H | 6.122041 | -1.450054 | -0.967545 |
| H | 7.392714 | -3.241716 | -2.064776 |
| C | 5.305798 | -0.004486 | 1.108374 |
| C | 5.745485 | 1.345534 | 1.222601 |
| C | 6.042557 | -1.012583 | 1.791506 |
| C | 7.173843 | -0.699966 | 2.506232 |
| H | 5.696183 | -2.047255 | 1.750413 |
| H | 7.721906 | -1.491140 | 3.025647 |
| C | 6.928330 | 1.636243 | 1.957312 |
| C | 7.632859 | 0.637354 | 2.581992 |
| H | 7.261451 | 2.676487 | 2.024763 |
| H | 8.538465 | 0.871802 | 3.148347 |
| C | -4.966875 | 0.975428 | -2.107709 |
| H | -5.917776 | 0.651009 | -1.657450 |
| H | -5.168800 | 1.886811 | -2.701995 |
| H | -4.627415 | 0.197470 | -2.812191 |
| C | -2.534086 | 1.581488 | -1.607423 |
| H | -2.540308 | 2.556506 | -2.128092 |
| H | -1.761178 | 1.609654 | -0.823551 |
| H | -2.217134 | 0.833056 | -2.348967 |
| Charge: | 0 |
| Multiplicity: | 1 |