| Title: | Mannich_S_initial_TS431_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490105 |
| 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_TS431_1 | |||
| C | 3.965830 | -2.207664 | -0.315859 |
| H | 5.467938 | -3.452914 | -1.187009 |
| C | 5.165438 | -2.428554 | -0.948487 |
| C | 4.400661 | 0.216859 | -0.337266 |
| C | 3.607480 | -0.864959 | 0.000246 |
| C | 2.659297 | 1.968230 | -0.468427 |
| C | 3.915857 | 1.591106 | -0.025483 |
| C | 2.944735 | 4.213094 | 0.350755 |
| C | 2.149270 | 3.291329 | -0.291187 |
| H | 2.594360 | 5.242551 | 0.472630 |
| O | 1.878584 | 1.063844 | -1.116124 |
| O | 2.415747 | -0.647179 | 0.625639 |
| P | 1.129796 | -0.167070 | -0.299344 |
| O | 0.079385 | 0.318214 | 0.644884 |
| O | 0.823380 | -1.187589 | -1.364132 |
| H | -1.416182 | -1.105303 | 1.092291 |
| H | -3.730088 | -4.964714 | -2.493924 |
| C | -3.481108 | -4.213287 | -1.739871 |
| C | -2.837768 | -2.296529 | 0.191350 |
| C | -2.148260 | -3.983698 | -1.404697 |
| C | -4.492995 | -3.503523 | -1.093355 |
| C | -4.173236 | -2.550393 | -0.127936 |
| C | -1.812327 | -3.038524 | -0.433268 |
| H | -1.341573 | -4.559519 | -1.864773 |
| H | -5.542371 | -3.694776 | -1.334440 |
| H | -4.977548 | -1.983117 | 0.343226 |
| N | -2.418387 | -1.337601 | 1.133398 |
| C | -3.210535 | -0.678067 | 1.978518 |
| H | -4.239331 | -1.043480 | 2.026582 |
| C | -2.678933 | -0.167654 | 3.254850 |
| C | -1.768225 | 0.736367 | 5.744093 |
| C | -3.558262 | -0.068550 | 4.343006 |
| C | -1.330396 | 0.183665 | 3.426296 |
| C | -0.886368 | 0.632407 | 4.666550 |
| C | -3.107134 | 0.382544 | 5.581177 |
| H | -4.604476 | -0.366953 | 4.225337 |
| H | -0.630488 | 0.147258 | 2.583889 |
| H | 0.164400 | 0.909140 | 4.788518 |
| H | -3.802052 | 0.448534 | 6.422824 |
| H | -1.409514 | 1.089658 | 6.715148 |
| O | -0.552418 | -2.845951 | -0.019983 |
| H | 0.019690 | -2.327551 | -0.679634 |
| C | 0.771689 | 3.621003 | -0.733475 |
| C | -3.913922 | 1.297430 | 1.124856 |
| C | -3.850500 | 0.834517 | -0.191867 |
| O | -4.868105 | 0.334530 | -0.834790 |
| Si | -6.245723 | 0.741946 | -1.786343 |
| C | -5.708496 | 0.683170 | -3.572284 |
| C | -6.881223 | 2.421963 | -1.284603 |
| C | -7.436395 | -0.639023 | -1.376868 |
| O | -2.673829 | 0.758493 | -0.758829 |
| C | -2.483132 | 0.116243 | -2.014190 |
| H | -6.585441 | 0.782117 | -4.237822 |
| H | -5.211888 | -0.274939 | -3.805918 |
| H | -5.014474 | 1.509708 | -3.800521 |
| H | -7.324691 | 2.412483 | -0.274931 |
| H | -7.665937 | 2.740203 | -1.995702 |
| H | -6.079447 | 3.180114 | -1.316323 |
| H | -6.997507 | -1.619888 | -1.630347 |
| H | -7.692247 | -0.643076 | -0.302585 |
| H | -8.376229 | -0.529746 | -1.947358 |
| H | -2.793217 | 0.794567 | -2.824972 |
| H | -3.058239 | -0.821255 | -2.063767 |
| H | -1.407498 | -0.104244 | -2.068945 |
| C | 3.020907 | -3.319874 | -0.037173 |
| C | 2.621501 | -4.154369 | -1.089603 |
| C | 1.699934 | -5.172886 | -0.881155 |
| C | 1.186376 | -5.354118 | 0.397078 |
| C | 1.578762 | -4.559067 | 1.467456 |
| C | 2.493654 | -3.538252 | 1.242449 |
| H | 3.008040 | -3.970520 | -2.095182 |
| H | 1.359379 | -5.811215 | -1.697096 |
| N | 0.156850 | -6.379826 | 0.608754 |
| H | 1.143477 | -4.728078 | 2.452465 |
| H | 2.788224 | -2.885894 | 2.066987 |
| C | -0.055055 | 4.405285 | 0.084628 |
| C | -1.389742 | 4.616803 | -0.234854 |
| C | -1.905448 | 4.007219 | -1.373892 |
| C | -1.092513 | 3.299301 | -2.254524 |
| C | 0.245360 | 3.124870 | -1.938933 |
| H | 0.335140 | 4.806359 | 1.023200 |
| H | -2.043114 | 5.194227 | 0.419380 |
| N | -3.347075 | 4.019826 | -1.597492 |
| H | -1.515924 | 2.871978 | -3.163415 |
| H | 0.880693 | 2.554385 | -2.615333 |
| O | -0.198635 | -6.597882 | 1.746285 |
| O | -0.281059 | -6.948025 | -0.370778 |
| O | -3.787129 | 3.327422 | -2.498326 |
| O | -4.040254 | 4.684026 | -0.854983 |
| C | 6.013469 | -1.357894 | -1.334149 |
| C | 5.617996 | -0.016032 | -1.062225 |
| C | 7.228989 | -1.603312 | -2.030122 |
| C | 8.010990 | -0.565543 | -2.473087 |
| H | 7.524106 | -2.640298 | -2.217854 |
| H | 8.941565 | -0.765532 | -3.011536 |
| C | 6.433905 | 1.036202 | -1.566065 |
| C | 7.596543 | 0.768840 | -2.248797 |
| H | 6.125192 | 2.072284 | -1.415995 |
| H | 8.203196 | 1.596200 | -2.627880 |
| C | 4.694072 | 2.532033 | 0.725746 |
| C | 4.211308 | 3.863224 | 0.883769 |
| C | 5.924848 | 2.184763 | 1.350270 |
| C | 6.650726 | 3.117338 | 2.051439 |
| H | 6.288719 | 1.157971 | 1.275560 |
| H | 7.591087 | 2.825113 | 2.527254 |
| C | 4.993378 | 4.810931 | 1.600671 |
| C | 6.189799 | 4.451005 | 2.169216 |
| H | 4.616242 | 5.833401 | 1.701338 |
| H | 6.780830 | 5.185464 | 2.723350 |
| C | -2.839468 | 2.252951 | 1.582720 |
| H | -2.800423 | 2.299639 | 2.682612 |
| H | -1.842681 | 1.975035 | 1.202822 |
| H | -3.090559 | 3.268132 | 1.227393 |
| C | -5.271825 | 1.500939 | 1.745359 |
| H | -5.691847 | 2.487213 | 1.471743 |
| H | -5.997299 | 0.725466 | 1.445498 |
| H | -5.187451 | 1.487480 | 2.845660 |
| Charge: | 0 |
| Multiplicity: | 1 |