| Title: | Mannich_S_initial_TS205_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490019 |
| 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_TS205_0 | |||
| C | 1.242061 | 3.364502 | -0.057806 |
| H | 1.218505 | 5.110513 | 1.178017 |
| C | 1.786042 | 4.229637 | 0.863056 |
| C | 3.276740 | 1.973363 | 0.062563 |
| C | 2.030524 | 2.248961 | -0.467897 |
| C | 3.346209 | -0.478274 | -0.307922 |
| C | 3.993086 | 0.744129 | -0.382258 |
| C | 5.325857 | -1.675699 | -0.976729 |
| C | 4.007701 | -1.707806 | -0.594201 |
| H | 5.851008 | -2.612533 | -1.186786 |
| O | 2.048244 | -0.544711 | 0.106730 |
| O | 1.511079 | 1.394370 | -1.397070 |
| P | 0.819871 | 0.002435 | -0.854264 |
| O | 0.558478 | -0.864155 | -2.033069 |
| O | -0.293684 | 0.339520 | 0.112419 |
| H | -1.997761 | 0.664965 | 0.193095 |
| H | -3.553961 | 2.479519 | 5.545258 |
| C | -3.430037 | 2.147425 | 4.510747 |
| C | -3.097054 | 1.261328 | 1.873154 |
| C | -2.284632 | 1.454832 | 4.141941 |
| C | -4.406302 | 2.434987 | 3.554353 |
| C | -4.225692 | 2.002440 | 2.246747 |
| C | -2.084970 | 1.007785 | 2.826280 |
| H | -1.495926 | 1.233601 | 4.865476 |
| H | -5.298639 | 3.007360 | 3.819677 |
| H | -4.965620 | 2.264489 | 1.486317 |
| N | -2.962194 | 0.785347 | 0.546177 |
| C | -3.976149 | 0.416040 | -0.236978 |
| H | -4.971843 | 0.691026 | 0.115110 |
| C | -3.815435 | 0.358603 | -1.699569 |
| C | -3.555817 | 0.341324 | -4.486963 |
| C | -4.915126 | 0.658863 | -2.515077 |
| C | -2.589694 | 0.043834 | -2.297598 |
| C | -2.459025 | 0.031429 | -3.681000 |
| C | -4.782013 | 0.658658 | -3.901089 |
| H | -5.870795 | 0.935788 | -2.061499 |
| H | -1.714928 | -0.194539 | -1.694174 |
| H | -1.485456 | -0.218245 | -4.111160 |
| H | -5.639291 | 0.921405 | -4.526042 |
| H | -3.455072 | 0.342631 | -5.576148 |
| O | -0.965301 | 0.317762 | 2.586509 |
| H | -0.663506 | 0.301997 | 1.633672 |
| C | 3.256643 | -2.987094 | -0.459944 |
| C | -4.629361 | -1.659432 | 0.288299 |
| C | -3.363149 | -2.180172 | 0.038717 |
| O | -2.371677 | -2.050517 | 0.874534 |
| Si | -1.631248 | -3.038741 | 2.097174 |
| C | -2.164975 | -4.800934 | 1.741989 |
| C | -2.282204 | -2.522691 | 3.768610 |
| C | 0.195504 | -2.765803 | 1.907456 |
| O | -3.116036 | -2.705306 | -1.144650 |
| C | -1.802172 | -3.121196 | -1.508338 |
| H | -3.263726 | -4.871149 | 1.641897 |
| H | -1.875102 | -5.445001 | 2.592607 |
| H | -1.710153 | -5.237966 | 0.836701 |
| H | -3.349501 | -2.771141 | 3.895789 |
| H | -2.141728 | -1.442784 | 3.935227 |
| H | -1.716296 | -3.061842 | 4.551122 |
| H | 0.515093 | -2.897474 | 0.860247 |
| H | 0.481425 | -1.749722 | 2.223051 |
| H | 0.753746 | -3.490798 | 2.527140 |
| H | -1.530311 | -4.040116 | -0.964931 |
| H | -1.052986 | -2.332509 | -1.341483 |
| H | -1.858569 | -3.338588 | -2.583179 |
| C | -0.157041 | 3.524880 | -0.532575 |
| C | -1.160258 | 3.815302 | 0.403554 |
| C | -2.492993 | 3.905110 | 0.021982 |
| C | -2.818887 | 3.700458 | -1.312711 |
| C | -1.847208 | 3.445807 | -2.276132 |
| C | -0.519023 | 3.354763 | -1.879049 |
| H | -0.901985 | 3.923756 | 1.460140 |
| H | -3.275964 | 4.096726 | 0.755847 |
| N | -4.228346 | 3.701379 | -1.707906 |
| H | -2.142572 | 3.292090 | -3.315012 |
| H | 0.246169 | 3.125931 | -2.621699 |
| C | 2.244243 | -3.303243 | -1.376131 |
| C | 1.490001 | -4.459040 | -1.220746 |
| C | 1.759052 | -5.298177 | -0.143609 |
| C | 2.785790 | -5.033932 | 0.756386 |
| C | 3.533102 | -3.871212 | 0.589837 |
| H | 2.006996 | -2.609032 | -2.184302 |
| H | 0.689858 | -4.709677 | -1.917837 |
| N | 0.899688 | -6.468352 | 0.076823 |
| H | 2.970877 | -5.719429 | 1.584232 |
| H | 4.323157 | -3.627490 | 1.305127 |
| O | -4.492280 | 3.880086 | -2.874622 |
| O | -5.057211 | 3.501840 | -0.837563 |
| O | 1.231379 | -7.264359 | 0.926113 |
| O | -0.108396 | -6.559333 | -0.597125 |
| C | 3.055821 | 3.996266 | 1.450747 |
| C | 3.797737 | 2.835692 | 1.085354 |
| C | 3.573926 | 4.877124 | 2.439908 |
| C | 4.761794 | 4.606581 | 3.072253 |
| H | 2.998285 | 5.771212 | 2.698325 |
| H | 5.149037 | 5.287400 | 3.835324 |
| C | 5.007733 | 2.567115 | 1.784811 |
| C | 5.475935 | 3.428417 | 2.748134 |
| H | 5.567200 | 1.658098 | 1.557618 |
| H | 6.406973 | 3.197219 | 3.273302 |
| C | 5.334847 | 0.779391 | -0.890248 |
| C | 6.010365 | -0.445260 | -1.162205 |
| C | 6.017361 | 1.998068 | -1.163627 |
| C | 7.306096 | 1.996951 | -1.640532 |
| H | 5.501099 | 2.946312 | -0.999911 |
| H | 7.806896 | 2.946525 | -1.849237 |
| C | 7.348403 | -0.414673 | -1.642367 |
| C | 7.987930 | 0.778303 | -1.872220 |
| H | 7.856946 | -1.363788 | -1.837640 |
| H | 9.015217 | 0.790561 | -2.246797 |
| C | -5.743397 | -1.957625 | -0.681343 |
| H | -5.384422 | -2.032990 | -1.717944 |
| H | -6.243710 | -2.910254 | -0.421572 |
| H | -6.513864 | -1.166594 | -0.637140 |
| C | -5.045427 | -1.423347 | 1.720630 |
| H | -5.441159 | -2.354887 | 2.170702 |
| H | -4.217526 | -1.065291 | 2.349020 |
| H | -5.854771 | -0.674468 | 1.775685 |
| Charge: | 0 |
| Multiplicity: | 1 |