| Title: | Mannich_S_initial_TS4_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489923 |
| 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_TS4_0 | |||
| C | 1.345740 | -3.221433 | 0.105819 |
| H | 1.331036 | -5.058068 | -0.990518 |
| C | 1.887319 | -4.144742 | -0.758827 |
| C | 3.346658 | -1.808024 | -0.168972 |
| C | 2.112490 | -2.056817 | 0.406138 |
| C | 3.340647 | 0.651953 | 0.005005 |
| C | 4.035388 | -0.531957 | 0.174522 |
| C | 5.168204 | 1.967796 | 0.848355 |
| C | 3.889555 | 1.919378 | 0.349998 |
| H | 5.609714 | 2.933199 | 1.114407 |
| O | 2.057251 | 0.616726 | -0.461721 |
| O | 1.588999 | -1.135351 | 1.265074 |
| P | 0.873689 | 0.211344 | 0.622731 |
| O | 0.719685 | 1.218387 | 1.702014 |
| O | -0.304383 | -0.227129 | -0.219690 |
| H | -1.985030 | -0.742050 | -0.073847 |
| H | -4.390240 | -3.048581 | -4.893556 |
| C | -4.113856 | -2.584762 | -3.942711 |
| C | -3.373987 | -1.385945 | -1.511076 |
| C | -2.798138 | -2.205468 | -3.715154 |
| C | -5.070982 | -2.381147 | -2.948425 |
| C | -4.691656 | -1.797679 | -1.745667 |
| C | -2.398641 | -1.602503 | -2.512812 |
| H | -2.022631 | -2.358139 | -4.470037 |
| H | -6.108282 | -2.691133 | -3.096156 |
| H | -5.440783 | -1.690924 | -0.959904 |
| N | -2.996169 | -0.819512 | -0.270329 |
| C | -3.820981 | -0.285615 | 0.634017 |
| H | -4.881477 | -0.477113 | 0.468225 |
| C | -3.423463 | -0.237569 | 2.057673 |
| C | -2.711922 | -0.263522 | 4.763899 |
| C | -4.350970 | -0.636577 | 3.026843 |
| C | -2.146097 | 0.163320 | 2.457416 |
| C | -1.790437 | 0.155075 | 3.800707 |
| C | -3.990884 | -0.660044 | 4.373892 |
| H | -5.348536 | -0.971554 | 2.726656 |
| H | -1.415938 | 0.509712 | 1.727991 |
| H | -0.781064 | 0.475105 | 4.073198 |
| H | -4.714320 | -1.000970 | 5.118855 |
| H | -2.433217 | -0.281662 | 5.821503 |
| O | -1.104798 | -1.280428 | -2.422316 |
| H | -0.781404 | -0.881097 | -1.566433 |
| C | 3.033237 | 3.128623 | 0.228764 |
| C | -4.250891 | 1.833547 | 0.222187 |
| C | -3.002851 | 2.071642 | -0.373390 |
| O | -2.813825 | 1.634308 | -1.582070 |
| Si | -1.861713 | 2.323359 | -2.874512 |
| C | -2.153577 | 4.170522 | -2.765040 |
| C | -2.674005 | 1.570025 | -4.373452 |
| C | -0.063287 | 1.891032 | -2.729535 |
| O | -1.898741 | 2.574912 | 0.136738 |
| C | -1.764540 | 3.388280 | 1.294218 |
| H | -3.231179 | 4.405103 | -2.697836 |
| H | -1.763586 | 4.669175 | -3.671102 |
| H | -1.642465 | 4.629136 | -1.901410 |
| H | -3.748142 | 1.820719 | -4.416995 |
| H | -2.579973 | 0.470508 | -4.354817 |
| H | -2.196489 | 1.938167 | -5.299414 |
| H | 0.335035 | 2.173964 | -1.743746 |
| H | 0.107347 | 0.812687 | -2.871942 |
| H | 0.502694 | 2.440308 | -3.505479 |
| H | -1.847442 | 2.786687 | 2.208924 |
| H | -2.499702 | 4.207847 | 1.281780 |
| H | -0.743222 | 3.784637 | 1.239109 |
| C | -0.028308 | -3.388369 | 0.646532 |
| C | -1.064897 | -3.758081 | -0.223553 |
| C | -2.375732 | -3.863653 | 0.226989 |
| C | -2.639055 | -3.609074 | 1.567905 |
| C | -1.630981 | -3.276297 | 2.467431 |
| C | -0.328886 | -3.157550 | 1.998276 |
| H | -0.850361 | -3.912338 | -1.283771 |
| H | -3.190795 | -4.102611 | -0.457488 |
| N | -4.024197 | -3.629118 | 2.038392 |
| H | -1.879496 | -3.079033 | 3.511597 |
| H | 0.463247 | -2.862979 | 2.687760 |
| C | 2.641377 | 3.818890 | 1.381912 |
| C | 1.761821 | 4.891696 | 1.303104 |
| C | 1.274223 | 5.264272 | 0.053805 |
| C | 1.670352 | 4.619377 | -1.113953 |
| C | 2.551528 | 3.549246 | -1.016691 |
| H | 2.992109 | 3.474412 | 2.357198 |
| H | 1.425248 | 5.419596 | 2.195956 |
| N | 0.275678 | 6.339242 | -0.028658 |
| H | 1.270292 | 4.944286 | -2.075043 |
| H | 2.847563 | 3.008259 | -1.918347 |
| O | -4.222523 | -3.823184 | 3.216917 |
| O | -4.899223 | -3.423395 | 1.217684 |
| O | -0.095388 | 6.683502 | -1.131579 |
| O | -0.135937 | 6.807005 | 1.011844 |
| C | 3.141805 | -3.936971 | -1.387156 |
| C | 3.870253 | -2.741462 | -1.121629 |
| C | 3.663226 | -4.882501 | -2.312945 |
| C | 4.841741 | -4.644465 | -2.975372 |
| H | 3.098712 | -5.801723 | -2.497162 |
| H | 5.231502 | -5.375847 | -3.688800 |
| C | 5.072419 | -2.511045 | -1.847803 |
| C | 5.544810 | -3.437046 | -2.746653 |
| H | 5.621084 | -1.580171 | -1.691041 |
| H | 6.469749 | -3.236385 | -3.294724 |
| C | 5.349175 | -0.482759 | 0.747245 |
| C | 5.924943 | 0.784339 | 1.057160 |
| C | 6.093019 | -1.654037 | 1.065047 |
| C | 7.350799 | -1.568296 | 1.611921 |
| H | 5.650426 | -2.634275 | 0.877153 |
| H | 7.901126 | -2.483041 | 1.849583 |
| C | 7.233410 | 0.840740 | 1.611273 |
| C | 7.936945 | -0.307595 | 1.877969 |
| H | 7.666800 | 1.820988 | 1.832465 |
| H | 8.940809 | -0.252490 | 2.308161 |
| C | -4.678007 | 2.424933 | 1.547517 |
| H | -3.903044 | 2.408789 | 2.322913 |
| H | -5.035266 | 3.465115 | 1.424895 |
| H | -5.526043 | 1.840506 | 1.944325 |
| C | -5.407685 | 1.653586 | -0.747966 |
| H | -5.790002 | 2.635785 | -1.087285 |
| H | -5.125765 | 1.069873 | -1.636233 |
| H | -6.249674 | 1.141359 | -0.249082 |
| Charge: | 0 |
| Multiplicity: | 1 |