| Title: | Mannich_S_initial_TS438_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490108 |
| 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_TS438_0 | |||
| C | -2.592382 | -3.534242 | 0.222265 |
| H | -3.157396 | -5.315520 | 1.261325 |
| C | -3.489449 | -4.351558 | 0.863297 |
| C | -4.342550 | -1.830365 | -0.094340 |
| C | -3.053635 | -2.285658 | -0.290488 |
| C | -3.908334 | 0.610527 | -0.104534 |
| C | -4.691038 | -0.450388 | -0.537799 |
| C | -5.440828 | 2.221656 | -1.034523 |
| C | -4.296333 | 1.969264 | -0.315839 |
| H | -5.755765 | 3.256895 | -1.198877 |
| O | -2.775259 | 0.377258 | 0.611150 |
| O | -2.166636 | -1.493796 | -0.952906 |
| P | -1.429048 | -0.271767 | -0.113220 |
| O | -0.838306 | 0.645480 | -1.127937 |
| O | -0.632909 | -0.854824 | 1.022196 |
| H | 4.131996 | -1.112347 | 1.336649 |
| H | 0.909371 | 3.559571 | 2.475167 |
| C | 1.648385 | 2.797490 | 2.212259 |
| C | 3.534690 | 0.860635 | 1.518082 |
| C | 1.249589 | 1.477327 | 2.033673 |
| C | 2.990266 | 3.156298 | 2.062517 |
| C | 3.928448 | 2.184841 | 1.728613 |
| C | 2.186135 | 0.490030 | 1.687481 |
| H | 0.204860 | 1.181983 | 2.150199 |
| H | 3.306936 | 4.189728 | 2.223813 |
| H | 4.980378 | 2.468015 | 1.642315 |
| N | 4.451121 | -0.159445 | 1.153201 |
| C | 5.614007 | 0.051986 | 0.530829 |
| H | 5.882587 | 1.104579 | 0.432171 |
| C | 6.750788 | -0.873917 | 0.645558 |
| C | 8.999989 | -2.534713 | 0.841515 |
| C | 8.045081 | -0.338194 | 0.554148 |
| C | 6.596006 | -2.252453 | 0.846441 |
| C | 7.716330 | -3.072870 | 0.941153 |
| C | 9.162881 | -1.162493 | 0.651481 |
| H | 8.178385 | 0.739721 | 0.423044 |
| H | 5.604486 | -2.706839 | 0.910094 |
| H | 7.580676 | -4.147237 | 1.090952 |
| H | 10.164880 | -0.729966 | 0.585221 |
| H | 9.875769 | -3.185499 | 0.916868 |
| O | 1.870110 | -0.792402 | 1.498760 |
| H | 0.868611 | -0.889233 | 1.352865 |
| C | -3.513398 | 3.080667 | 0.290282 |
| C | 5.476056 | -0.011585 | -1.758642 |
| C | 4.128686 | 0.328037 | -1.668056 |
| O | 3.728958 | 1.560769 | -1.556322 |
| Si | 2.952010 | 2.869883 | -2.371587 |
| C | 1.339068 | 3.180382 | -1.507649 |
| C | 2.790092 | 2.342769 | -4.159775 |
| C | 4.138505 | 4.297201 | -2.155416 |
| O | 3.246605 | -0.633326 | -1.537333 |
| C | 1.851049 | -0.330397 | -1.487843 |
| H | 1.533908 | 3.320979 | -0.429345 |
| H | 0.615307 | 2.352162 | -1.612120 |
| H | 0.874057 | 4.105409 | -1.895886 |
| H | 3.771600 | 2.072724 | -4.589060 |
| H | 2.373160 | 3.167644 | -4.765571 |
| H | 2.112225 | 1.478404 | -4.269578 |
| H | 3.710661 | 5.227199 | -2.571399 |
| H | 4.331416 | 4.469399 | -1.081404 |
| H | 5.103732 | 4.112017 | -2.658046 |
| H | 1.488493 | -0.052723 | -2.489641 |
| H | 1.641926 | 0.476791 | -0.777978 |
| H | 1.355185 | -1.247340 | -1.152979 |
| C | -1.131905 | -3.802556 | 0.189816 |
| C | -0.443363 | -3.880594 | 1.406907 |
| C | 0.943868 | -3.876069 | 1.441738 |
| C | 1.634109 | -3.828758 | 0.235452 |
| C | 0.980911 | -3.841867 | -0.995410 |
| C | -0.407372 | -3.816963 | -1.009616 |
| H | -1.006432 | -3.844772 | 2.342260 |
| H | 1.490527 | -3.849072 | 2.384155 |
| N | 3.085245 | -3.688244 | 0.258279 |
| H | 1.562186 | -3.822093 | -1.918086 |
| H | -0.937813 | -3.758201 | -1.962197 |
| C | -4.146988 | 3.988051 | 1.151489 |
| C | -3.434526 | 5.020056 | 1.755463 |
| C | -2.073503 | 5.130343 | 1.490729 |
| C | -1.422858 | 4.260278 | 0.621478 |
| C | -2.146287 | 3.238898 | 0.019795 |
| H | -5.210754 | 3.866334 | 1.373801 |
| H | -3.913012 | 5.723005 | 2.438466 |
| N | -1.296737 | 6.186192 | 2.154685 |
| H | -0.358128 | 4.384170 | 0.424034 |
| H | -1.639636 | 2.540485 | -0.651722 |
| O | 3.693242 | -3.814436 | -0.782259 |
| O | 3.612939 | -3.435389 | 1.328135 |
| O | -0.087205 | 6.150374 | 2.044470 |
| O | -1.904448 | 7.029309 | 2.776771 |
| C | -4.836044 | -3.950215 | 1.070099 |
| C | -5.261723 | -2.660108 | 0.634861 |
| C | -5.746589 | -4.791519 | 1.766579 |
| C | -7.019848 | -4.367797 | 2.056204 |
| H | -5.406810 | -5.783250 | 2.080909 |
| H | -7.710559 | -5.021493 | 2.596101 |
| C | -6.575084 | -2.238447 | 0.986631 |
| C | -7.428807 | -3.068607 | 1.673135 |
| H | -6.906160 | -1.235332 | 0.713687 |
| H | -8.431829 | -2.717426 | 1.931591 |
| C | -5.820032 | -0.177273 | -1.378694 |
| C | -6.202061 | 1.174028 | -1.614990 |
| C | -6.564749 | -1.208467 | -2.016952 |
| C | -7.643566 | -0.912876 | -2.815349 |
| H | -6.262817 | -2.248446 | -1.874049 |
| H | -8.196063 | -1.722290 | -3.300988 |
| C | -7.330070 | 1.448745 | -2.435947 |
| C | -8.041009 | 0.430264 | -3.021359 |
| H | -7.616257 | 2.492068 | -2.601336 |
| H | -8.904080 | 0.652697 | -3.655071 |
| C | 5.833140 | -1.420542 | -2.160274 |
| H | 5.713597 | -1.551477 | -3.253422 |
| H | 6.886944 | -1.636097 | -1.917608 |
| H | 5.203080 | -2.173564 | -1.662852 |
| C | 6.449780 | 1.069338 | -2.153650 |
| H | 6.469342 | 1.206791 | -3.252580 |
| H | 6.204781 | 2.044540 | -1.701259 |
| H | 7.474175 | 0.790453 | -1.852389 |
| Charge: | 0 |
| Multiplicity: | 1 |