| Title: | Mannich_S_initial_TS214_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490021 |
| 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_TS214_0 | |||
| C | -2.778181 | -3.503518 | 0.392235 |
| H | -3.498247 | -5.341350 | 1.217581 |
| C | -3.745808 | -4.320085 | 0.913044 |
| C | -4.417714 | -1.687773 | 0.089419 |
| C | -3.134746 | -2.180850 | 0.002056 |
| C | -3.934776 | 0.765739 | -0.092279 |
| C | -4.698288 | -0.333419 | -0.466359 |
| C | -5.303384 | 2.251474 | -1.421310 |
| C | -4.244310 | 2.082277 | -0.561760 |
| H | -5.547583 | 3.254579 | -1.784389 |
| O | -2.919344 | 0.670321 | 0.800395 |
| O | -2.134087 | -1.368255 | -0.440680 |
| P | -1.579267 | -0.303661 | 0.705322 |
| O | -0.432050 | 0.425051 | 0.038874 |
| O | -1.400233 | -0.950171 | 2.030425 |
| H | 4.254842 | -1.541988 | 0.360037 |
| H | 1.448366 | 0.759363 | 4.800352 |
| C | 2.117892 | 0.491915 | 3.978307 |
| C | 3.804476 | -0.240373 | 1.885498 |
| C | 1.573993 | 0.010747 | 2.790641 |
| C | 3.498698 | 0.625592 | 4.125518 |
| C | 4.338348 | 0.230806 | 3.086602 |
| C | 2.408053 | -0.314618 | 1.715336 |
| H | 0.492712 | -0.121746 | 2.677677 |
| H | 3.927047 | 0.997766 | 5.059733 |
| H | 5.422598 | 0.265584 | 3.225007 |
| N | 4.624983 | -0.718674 | 0.835278 |
| C | 5.858520 | -0.295613 | 0.521420 |
| H | 6.322030 | 0.353619 | 1.267115 |
| C | 6.779529 | -1.212696 | -0.178082 |
| C | 8.614741 | -2.889453 | -1.472276 |
| C | 8.153535 | -1.097542 | 0.074251 |
| C | 6.332250 | -2.188712 | -1.079461 |
| C | 7.247884 | -3.016876 | -1.722276 |
| C | 9.066675 | -1.930794 | -0.565693 |
| H | 8.511342 | -0.346429 | 0.785547 |
| H | 5.270247 | -2.335509 | -1.285045 |
| H | 6.883256 | -3.775275 | -2.420083 |
| H | 10.134780 | -1.832544 | -0.353706 |
| H | 9.328651 | -3.545264 | -1.978471 |
| O | 1.931718 | -0.698383 | 0.516825 |
| H | 1.003163 | -0.340345 | 0.362557 |
| C | -3.444905 | 3.260799 | -0.137588 |
| C | 5.910730 | 1.430350 | -0.818721 |
| C | 4.623923 | 1.115564 | -1.281307 |
| O | 3.545840 | 1.518042 | -0.708224 |
| Si | 2.442932 | 2.874101 | -0.669392 |
| C | 1.145258 | 2.485680 | -1.947285 |
| C | 3.429475 | 4.391231 | -1.149343 |
| C | 1.822398 | 2.943877 | 1.079113 |
| O | 4.512529 | 0.211773 | -2.228788 |
| C | 3.232764 | -0.344130 | -2.545942 |
| H | 1.584730 | 2.371813 | -2.953876 |
| H | 0.409371 | 3.307603 | -2.005046 |
| H | 0.598525 | 1.568037 | -1.664804 |
| H | 4.005349 | 4.242115 | -2.080364 |
| H | 4.122913 | 4.707433 | -0.352891 |
| H | 2.724629 | 5.225823 | -1.321405 |
| H | 0.972743 | 2.251692 | 1.210628 |
| H | 2.613263 | 2.659274 | 1.795808 |
| H | 1.492066 | 3.967797 | 1.331273 |
| H | 2.689909 | 0.332700 | -3.223876 |
| H | 2.649700 | -0.516534 | -1.628991 |
| H | 3.444058 | -1.293638 | -3.054088 |
| C | -1.338492 | -3.839402 | 0.213945 |
| C | -0.447572 | -3.675083 | 1.280646 |
| C | 0.922962 | -3.656369 | 1.052707 |
| C | 1.383475 | -3.819337 | -0.250975 |
| C | 0.523816 | -4.075750 | -1.317437 |
| C | -0.841531 | -4.089391 | -1.072347 |
| H | -0.835448 | -3.444411 | 2.273472 |
| H | 1.625688 | -3.444692 | 1.858792 |
| N | 2.794585 | -3.598753 | -0.529587 |
| H | 0.923508 | -4.206332 | -2.323369 |
| H | -1.540309 | -4.219600 | -1.902578 |
| C | -2.045860 | 3.259394 | -0.242379 |
| C | -1.317410 | 4.393065 | 0.086174 |
| C | -1.981566 | 5.528964 | 0.535287 |
| C | -3.365780 | 5.560505 | 0.661411 |
| C | -4.088207 | 4.420631 | 0.320430 |
| H | -1.514681 | 2.364267 | -0.573500 |
| H | -0.233238 | 4.412858 | -0.001795 |
| N | -1.191783 | 6.717590 | 0.884750 |
| H | -3.858552 | 6.462571 | 1.025946 |
| H | -5.176317 | 4.424569 | 0.427453 |
| O | 3.162825 | -3.590325 | -1.688364 |
| O | 3.541384 | -3.394328 | 0.410642 |
| O | -1.789046 | 7.704536 | 1.253456 |
| O | 0.016579 | 6.641984 | 0.781768 |
| C | -5.073600 | -3.842158 | 1.104582 |
| C | -5.414809 | -2.513026 | 0.713487 |
| C | -6.062214 | -4.665280 | 1.708871 |
| C | -7.329493 | -4.191671 | 1.946388 |
| H | -5.789744 | -5.685944 | 1.994883 |
| H | -8.078950 | -4.833455 | 2.417959 |
| C | -6.727950 | -2.045759 | 0.996720 |
| C | -7.658336 | -2.861203 | 1.596002 |
| H | -6.992838 | -1.017472 | 0.742033 |
| H | -8.659135 | -2.475231 | 1.809548 |
| C | -5.727055 | -0.159162 | -1.456937 |
| C | -6.049497 | 1.150675 | -1.910570 |
| C | -6.426492 | -1.253594 | -2.041432 |
| C | -7.412378 | -1.050559 | -2.977449 |
| H | -6.166730 | -2.272356 | -1.749402 |
| H | -7.928485 | -1.911115 | -3.412646 |
| C | -7.082920 | 1.333013 | -2.869875 |
| C | -7.759526 | 0.257806 | -3.389888 |
| H | -7.321146 | 2.350374 | -3.195599 |
| H | -8.550413 | 0.406575 | -4.130319 |
| C | 7.065755 | 1.257714 | -1.777045 |
| H | 8.022695 | 1.214648 | -1.231857 |
| H | 6.977919 | 0.345754 | -2.384869 |
| H | 7.119879 | 2.125866 | -2.462118 |
| C | 6.062045 | 2.558584 | 0.173100 |
| H | 6.152064 | 3.537833 | -0.332275 |
| H | 5.221341 | 2.608945 | 0.884487 |
| H | 6.990503 | 2.422208 | 0.757410 |
| Charge: | 0 |
| Multiplicity: | 1 |