| Title: | Mannich_S_initial_TS154_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490002 |
| 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_TS154_1 | |||
| C | 3.189696 | 2.730726 | 0.586888 |
| H | 4.294683 | 4.427332 | 1.276786 |
| C | 4.331711 | 3.370611 | 0.995205 |
| C | 4.450752 | 0.629953 | 0.272921 |
| C | 3.273428 | 1.354887 | 0.227912 |
| C | 3.439160 | -1.622894 | 0.401358 |
| C | 4.402789 | -0.798948 | -0.156161 |
| C | 4.020170 | -3.457542 | -1.039294 |
| C | 3.187289 | -2.946001 | -0.073553 |
| H | 3.856329 | -4.473765 | -1.411333 |
| O | 2.658160 | -1.149354 | 1.411127 |
| O | 2.111051 | 0.731243 | -0.120783 |
| P | 1.384914 | -0.153439 | 1.084559 |
| O | 0.308726 | -0.930060 | 0.334052 |
| O | 1.057385 | 0.633225 | 2.290643 |
| H | -1.072011 | 0.023793 | 0.089812 |
| H | -4.452125 | 0.343081 | 4.823276 |
| C | -3.963677 | 0.363599 | 3.845062 |
| C | -2.685571 | 0.404824 | 1.357119 |
| C | -3.041924 | -0.623272 | 3.515730 |
| C | -4.253093 | 1.382059 | 2.935274 |
| C | -3.606497 | 1.398170 | 1.702793 |
| C | -2.390936 | -0.629396 | 2.275531 |
| H | -2.804271 | -1.436931 | 4.204984 |
| H | -4.952149 | 2.182495 | 3.189775 |
| H | -3.801639 | 2.216957 | 1.006656 |
| N | -2.029552 | 0.425804 | 0.102934 |
| C | -2.564390 | 0.827748 | -1.043250 |
| H | -3.524869 | 1.339510 | -0.975807 |
| C | -1.711788 | 1.225869 | -2.175449 |
| C | -0.129657 | 2.148451 | -4.292572 |
| C | -2.224763 | 2.151391 | -3.095125 |
| C | -0.397304 | 0.761955 | -2.328310 |
| C | 0.384988 | 1.223736 | -3.382950 |
| C | -1.438502 | 2.612450 | -4.146811 |
| H | -3.237944 | 2.538684 | -2.962030 |
| H | 0.033668 | 0.049825 | -1.620066 |
| H | 1.412539 | 0.863116 | -3.479529 |
| H | -1.845422 | 3.344090 | -4.850110 |
| H | 0.491850 | 2.513482 | -5.115397 |
| O | -1.600260 | -1.668154 | 1.997325 |
| H | -0.883735 | -1.476233 | 1.332356 |
| C | 1.926210 | -3.619816 | 0.336630 |
| C | -3.492990 | -0.998031 | -2.063001 |
| C | -4.362597 | -1.218295 | -1.001308 |
| O | -5.550053 | -0.701080 | -0.871350 |
| Si | -6.746619 | 0.520186 | -0.894867 |
| C | -7.436059 | 0.531820 | 0.837659 |
| C | -7.981046 | -0.064537 | -2.168883 |
| C | -6.049094 | 2.192429 | -1.364977 |
| O | -3.963887 | -2.018632 | -0.039495 |
| C | -4.803952 | -2.282945 | 1.074875 |
| H | -7.843510 | -0.457656 | 1.109372 |
| H | -8.249093 | 1.273853 | 0.933887 |
| H | -6.647476 | 0.789504 | 1.567066 |
| H | -8.366461 | -1.067319 | -1.914898 |
| H | -7.522027 | -0.120748 | -3.171616 |
| H | -8.841788 | 0.625638 | -2.227354 |
| H | -5.308427 | 2.594620 | -0.653681 |
| H | -5.599905 | 2.199058 | -2.372522 |
| H | -6.891909 | 2.909012 | -1.384337 |
| H | -4.236467 | -2.970640 | 1.714506 |
| H | -5.735996 | -2.764669 | 0.737857 |
| H | -5.030537 | -1.352529 | 1.619724 |
| C | 1.830194 | 3.340203 | 0.561686 |
| C | 1.145154 | 3.561495 | 1.761107 |
| C | -0.201704 | 3.907164 | 1.753134 |
| C | -0.853055 | 4.022063 | 0.529112 |
| C | -0.186123 | 3.859718 | -0.683320 |
| C | 1.160959 | 3.525327 | -0.655440 |
| H | 1.648887 | 3.373747 | 2.710743 |
| H | -0.761236 | 4.028025 | 2.681118 |
| N | -2.297156 | 4.252341 | 0.522813 |
| H | -0.723229 | 3.961719 | -1.626952 |
| H | 1.688662 | 3.348235 | -1.595628 |
| C | 1.533736 | -3.736871 | 1.677778 |
| C | 0.242679 | -4.129899 | 2.007044 |
| C | -0.651617 | -4.421359 | 0.981536 |
| C | -0.268721 | -4.397495 | -0.354348 |
| C | 1.023819 | -3.996464 | -0.667476 |
| H | 2.226934 | -3.456638 | 2.472404 |
| H | -0.095924 | -4.161478 | 3.042433 |
| N | -2.056063 | -4.690302 | 1.309584 |
| H | -0.994734 | -4.638595 | -1.130674 |
| H | 1.314958 | -3.895987 | -1.716345 |
| O | -2.907978 | 4.001716 | -0.504073 |
| O | -2.822294 | 4.643473 | 1.540355 |
| O | -2.825566 | -4.876250 | 0.388544 |
| O | -2.378189 | -4.695568 | 2.478452 |
| C | 5.566251 | 2.670853 | 1.099439 |
| C | 5.628382 | 1.285315 | 0.763659 |
| C | 6.736466 | 3.323963 | 1.574429 |
| C | 7.913043 | 2.635537 | 1.741180 |
| H | 6.678664 | 4.389267 | 1.818309 |
| H | 8.804300 | 3.148763 | 2.112906 |
| C | 6.854403 | 0.595380 | 0.976112 |
| C | 7.965222 | 1.251729 | 1.449489 |
| H | 6.904366 | -0.475338 | 0.766453 |
| H | 8.894889 | 0.698180 | 1.609003 |
| C | 5.218756 | -1.317075 | -1.217566 |
| C | 5.056576 | -2.677127 | -1.616151 |
| C | 6.161944 | -0.521316 | -1.927574 |
| C | 6.938006 | -1.059762 | -2.926207 |
| H | 6.266222 | 0.535650 | -1.676326 |
| H | 7.655583 | -0.425583 | -3.454597 |
| C | 5.884574 | -3.209275 | -2.642744 |
| C | 6.812609 | -2.424054 | -3.280797 |
| H | 5.757801 | -4.258994 | -2.925292 |
| H | 7.441441 | -2.843359 | -4.071167 |
| C | -2.290732 | -1.908110 | -2.135276 |
| H | -1.614603 | -1.590482 | -2.945698 |
| H | -1.722215 | -1.913047 | -1.189195 |
| H | -2.592790 | -2.954269 | -2.330374 |
| C | -4.062141 | -0.490225 | -3.363783 |
| H | -3.255533 | -0.134407 | -4.025031 |
| H | -4.599569 | -1.295270 | -3.901944 |
| H | -4.767347 | 0.345566 | -3.228561 |
| Charge: | 0 |
| Multiplicity: | 1 |