| Title: | Mannich_S_initial_TS252_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490033 |
| 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_TS252_0 | |||
| C | -3.885085 | 2.579297 | 0.031807 |
| H | -5.285988 | 4.105784 | -0.499878 |
| C | -5.140208 | 3.043267 | -0.281412 |
| C | -4.794360 | 0.302686 | 0.305081 |
| C | -3.735400 | 1.193297 | 0.328647 |
| C | -3.497251 | -1.766940 | -0.064825 |
| C | -4.508920 | -1.124708 | 0.628462 |
| C | -3.769315 | -3.790772 | 1.211400 |
| C | -3.094471 | -3.102572 | 0.232037 |
| H | -3.485818 | -4.822038 | 1.444429 |
| O | -2.828255 | -1.108870 | -1.047809 |
| O | -2.487303 | 0.729846 | 0.603031 |
| P | -1.666511 | 0.005225 | -0.649879 |
| O | -0.503080 | -0.687014 | 0.018235 |
| O | -1.499296 | 0.919364 | -1.807762 |
| H | 3.313908 | 0.714851 | 1.717127 |
| H | 1.325777 | 3.830084 | -2.566747 |
| C | 1.900381 | 3.319263 | -1.789488 |
| C | 3.342315 | 2.022096 | 0.180031 |
| C | 1.317489 | 2.240588 | -1.120553 |
| C | 3.181493 | 3.766128 | -1.469004 |
| C | 3.907609 | 3.110497 | -0.473706 |
| C | 2.033862 | 1.582480 | -0.117563 |
| H | 0.305871 | 1.909397 | -1.382887 |
| H | 3.606879 | 4.635979 | -1.974230 |
| H | 4.906917 | 3.462448 | -0.202510 |
| N | 3.983450 | 1.279003 | 1.195869 |
| C | 5.286951 | 1.046244 | 1.359153 |
| H | 5.954425 | 1.766244 | 0.880204 |
| C | 5.756393 | 0.460413 | 2.626955 |
| C | 6.729114 | -0.623157 | 5.021216 |
| C | 7.025233 | 0.812446 | 3.105025 |
| C | 4.975165 | -0.437962 | 3.368398 |
| C | 5.461852 | -0.977086 | 4.555124 |
| C | 7.508662 | 0.277027 | 4.295849 |
| H | 7.638574 | 1.519934 | 2.538886 |
| H | 3.982819 | -0.738382 | 3.021902 |
| H | 4.845397 | -1.679461 | 5.122359 |
| H | 8.498314 | 0.565784 | 4.659639 |
| H | 7.107062 | -1.047489 | 5.955399 |
| O | 1.603500 | 0.547966 | 0.608832 |
| H | 0.707633 | 0.122028 | 0.333649 |
| C | -1.902124 | -3.659450 | -0.454427 |
| C | 6.109496 | -0.448965 | -0.094140 |
| C | 4.857436 | -1.064571 | -0.189122 |
| O | 3.924207 | -0.654722 | -0.978083 |
| Si | 3.377563 | -0.915004 | -2.620685 |
| C | 1.545229 | -1.199449 | -2.515229 |
| C | 4.352092 | -2.407070 | -3.186238 |
| C | 3.804997 | 0.618586 | -3.589582 |
| O | 4.540149 | -1.999666 | 0.682443 |
| C | 3.206774 | -2.519024 | 0.690827 |
| H | 0.971621 | -0.256758 | -2.494345 |
| H | 1.243047 | -1.765856 | -1.618889 |
| H | 1.218864 | -1.769516 | -3.404561 |
| H | 5.438965 | -2.215739 | -3.124436 |
| H | 4.110947 | -2.635421 | -4.239958 |
| H | 4.122150 | -3.316014 | -2.602395 |
| H | 3.494095 | 1.525410 | -3.041153 |
| H | 4.881736 | 0.691387 | -3.817438 |
| H | 3.254126 | 0.606603 | -4.548033 |
| H | 3.056586 | -3.186554 | -0.172771 |
| H | 2.469903 | -1.700955 | 0.680209 |
| H | 3.132056 | -3.103379 | 1.617779 |
| C | -2.688073 | 3.459973 | 0.016247 |
| C | -2.420134 | 4.255692 | -1.104712 |
| C | -1.284013 | 5.056121 | -1.158415 |
| C | -0.412298 | 5.052838 | -0.075494 |
| C | -0.653418 | 4.281691 | 1.057133 |
| C | -1.791956 | 3.487450 | 1.095757 |
| H | -3.092040 | 4.213276 | -1.965431 |
| H | -1.054869 | 5.662985 | -2.034929 |
| N | 0.816557 | 5.854822 | -0.143627 |
| H | 0.057923 | 4.300165 | 1.883111 |
| H | -1.981835 | 2.863703 | 1.971019 |
| C | -0.836196 | -4.156367 | 0.306914 |
| C | 0.346394 | -4.561844 | -0.299300 |
| C | 0.452582 | -4.464733 | -1.683541 |
| C | -0.608582 | -4.028850 | -2.473103 |
| C | -1.781580 | -3.626267 | -1.851670 |
| H | -0.918278 | -4.172838 | 1.396549 |
| H | 1.191807 | -4.922864 | 0.287408 |
| N | 1.734810 | -4.760413 | -2.322784 |
| H | -0.494543 | -3.978302 | -3.556209 |
| H | -2.605973 | -3.244533 | -2.455841 |
| O | 1.541543 | 5.862432 | 0.827216 |
| O | 1.039597 | 6.457958 | -1.173189 |
| O | 1.802590 | -4.692439 | -3.530034 |
| O | 2.680356 | -5.030169 | -1.601648 |
| C | -6.259118 | 2.171104 | -0.352769 |
| C | -6.088354 | 0.781297 | -0.083778 |
| C | -7.543140 | 2.656918 | -0.723401 |
| C | -8.611233 | 1.803798 | -0.853741 |
| H | -7.662353 | 3.727827 | -0.915079 |
| H | -9.592767 | 2.188634 | -1.144375 |
| C | -7.208289 | -0.079575 | -0.256027 |
| C | -8.434383 | 0.417679 | -0.628396 |
| H | -7.084446 | -1.152851 | -0.096473 |
| H | -9.279119 | -0.264961 | -0.757778 |
| C | -5.167126 | -1.826518 | 1.692586 |
| C | -4.814391 | -3.183265 | 1.955211 |
| C | -6.136840 | -1.212615 | 2.534982 |
| C | -6.754363 | -1.918944 | 3.539220 |
| H | -6.386309 | -0.160914 | 2.382534 |
| H | -7.494673 | -1.422613 | 4.173107 |
| C | -5.480993 | -3.891993 | 2.992587 |
| C | -6.435957 | -3.279482 | 3.765550 |
| H | -5.208833 | -4.936912 | 3.171482 |
| H | -6.939412 | -3.832819 | 4.563239 |
| C | 7.224439 | -1.193520 | 0.597277 |
| H | 8.010150 | -0.496677 | 0.934760 |
| H | 6.873578 | -1.762657 | 1.470462 |
| H | 7.701192 | -1.904084 | -0.105600 |
| C | 6.527894 | 0.471628 | -1.216245 |
| H | 6.930303 | -0.094151 | -2.079023 |
| H | 5.695871 | 1.098008 | -1.573606 |
| H | 7.337036 | 1.143125 | -0.875948 |
| Charge: | 0 |
| Multiplicity: | 1 |