| Title: | Mannich_R_initial_TS346_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490394 |
| 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_R_initial_TS346_1 | |||
| C | 3.114700 | 2.278002 | -0.033536 |
| H | 4.210171 | 3.324206 | 1.474389 |
| C | 4.011619 | 2.355505 | 1.006858 |
| C | 3.537297 | -0.139240 | -0.195770 |
| C | 2.899937 | 1.004822 | -0.636587 |
| C | 1.905298 | -1.863623 | -0.844814 |
| C | 3.220318 | -1.444656 | -0.835623 |
| C | 2.484848 | -3.985110 | -1.809511 |
| C | 1.520176 | -3.163659 | -1.276319 |
| H | 2.215348 | -4.994733 | -2.134918 |
| O | 0.932500 | -1.013573 | -0.413540 |
| O | 2.002335 | 0.904981 | -1.665571 |
| P | 0.507201 | 0.283348 | -1.371353 |
| O | -0.133183 | -0.124901 | -2.640039 |
| O | -0.226129 | 1.160464 | -0.364544 |
| H | -0.974262 | -0.006115 | 0.738160 |
| H | 2.560921 | -1.127067 | 5.227690 |
| C | 1.755381 | -0.975739 | 4.503999 |
| C | -0.274031 | -0.575164 | 2.618672 |
| C | 1.787735 | 0.131357 | 3.665253 |
| C | 0.710741 | -1.896765 | 4.408196 |
| C | -0.284105 | -1.696706 | 3.457211 |
| C | 0.781481 | 0.361231 | 2.717532 |
| H | 2.604342 | 0.855977 | 3.714918 |
| H | 0.682793 | -2.780852 | 5.049941 |
| H | -1.078416 | -2.439989 | 3.338381 |
| N | -1.275962 | -0.428887 | 1.629064 |
| C | -2.565049 | -0.734599 | 1.776116 |
| H | -2.838568 | -1.121161 | 2.761974 |
| C | -3.348361 | -1.275549 | 0.649774 |
| C | -4.849188 | -2.429843 | -1.418377 |
| C | -4.523596 | -1.986641 | 0.931823 |
| C | -2.935046 | -1.148112 | -0.684551 |
| C | -3.681100 | -1.721632 | -1.708424 |
| C | -5.268630 | -2.561488 | -0.094220 |
| H | -4.846112 | -2.113014 | 1.969317 |
| H | -2.021310 | -0.618329 | -0.953016 |
| H | -3.324397 | -1.623544 | -2.736982 |
| H | -6.162119 | -3.143960 | 0.144117 |
| H | -5.420781 | -2.903371 | -2.220985 |
| O | 0.857473 | 1.485960 | 1.996407 |
| H | 0.426602 | 1.426189 | 1.099003 |
| C | 0.133039 | -3.642711 | -1.049553 |
| C | -3.568720 | 1.199396 | 2.343021 |
| C | -4.245966 | 1.328364 | 1.130048 |
| O | -3.678782 | 1.720382 | 0.040242 |
| Si | -3.342581 | 2.900921 | -1.183945 |
| C | -1.902147 | 3.934645 | -0.636900 |
| C | -4.891646 | 3.950865 | -1.336074 |
| C | -3.008066 | 1.902272 | -2.715038 |
| O | -5.491623 | 0.891187 | 1.062534 |
| C | -6.145318 | 0.761187 | -0.190295 |
| H | -2.101494 | 4.486691 | 0.297826 |
| H | -1.692071 | 4.672533 | -1.432932 |
| H | -1.009370 | 3.298618 | -0.507167 |
| H | -4.660210 | 4.855277 | -1.928114 |
| H | -5.252833 | 4.291273 | -0.348738 |
| H | -5.715235 | 3.424434 | -1.848113 |
| H | -2.884907 | 2.582817 | -3.577679 |
| H | -3.848812 | 1.222620 | -2.940712 |
| H | -2.084108 | 1.301469 | -2.628724 |
| H | -7.001960 | 0.097780 | -0.012398 |
| H | -5.480298 | 0.312582 | -0.943933 |
| H | -6.504016 | 1.744723 | -0.533145 |
| C | 2.331908 | 3.474129 | -0.431439 |
| C | 1.796436 | 4.293423 | 0.574770 |
| C | 1.077629 | 5.439147 | 0.259081 |
| C | 0.867342 | 5.743878 | -1.080111 |
| C | 1.367681 | 4.945172 | -2.103684 |
| C | 2.107828 | 3.816109 | -1.773861 |
| H | 1.912389 | 4.000847 | 1.620603 |
| H | 0.651616 | 6.078033 | 1.033388 |
| N | 0.036427 | 6.905580 | -1.418676 |
| H | 1.171253 | 5.211564 | -3.142924 |
| H | 2.509992 | 3.186502 | -2.569008 |
| C | -0.626756 | -4.201045 | -2.084317 |
| C | -1.886877 | -4.735287 | -1.832530 |
| C | -2.375479 | -4.713240 | -0.530851 |
| C | -1.650130 | -4.151538 | 0.515495 |
| C | -0.402270 | -3.606554 | 0.247501 |
| H | -0.227213 | -4.206364 | -3.101650 |
| H | -2.493429 | -5.168055 | -2.628754 |
| N | -3.697050 | -5.287397 | -0.253290 |
| H | -2.069516 | -4.152854 | 1.522223 |
| H | 0.179970 | -3.162621 | 1.059518 |
| O | -0.208835 | 7.700449 | -0.537440 |
| O | -0.370601 | 6.991633 | -2.559328 |
| O | -4.358387 | -5.666047 | -1.196647 |
| O | -4.057279 | -5.343194 | 0.903899 |
| C | 4.651206 | 1.207819 | 1.534746 |
| C | 4.391685 | -0.064572 | 0.952511 |
| C | 5.492424 | 1.297295 | 2.678040 |
| C | 6.026608 | 0.168530 | 3.248457 |
| H | 5.692117 | 2.284374 | 3.106437 |
| H | 6.664226 | 0.245956 | 4.133570 |
| C | 4.947750 | -1.216311 | 1.576232 |
| H | 4.726708 | -2.204921 | 1.169653 |
| C | 5.738677 | -1.102178 | 2.694288 |
| H | 6.145897 | -2.002559 | 3.162864 |
| C | 4.218115 | -2.286186 | -1.425181 |
| C | 3.837049 | -3.565020 | -1.925042 |
| C | 5.574899 | -1.882091 | -1.561223 |
| C | 6.503295 | -2.711657 | -2.143492 |
| H | 5.874100 | -0.893716 | -1.204852 |
| H | 7.540237 | -2.378953 | -2.244056 |
| C | 4.822288 | -4.403785 | -2.513998 |
| C | 6.127661 | -3.990368 | -2.620542 |
| H | 4.519453 | -5.386792 | -2.887590 |
| H | 6.876334 | -4.642100 | -3.079403 |
| C | -4.358318 | 0.810635 | 3.569610 |
| H | -4.914558 | 1.673395 | 3.983252 |
| H | -5.094384 | 0.019060 | 3.356138 |
| H | -3.677904 | 0.453705 | 4.362313 |
| C | -2.355844 | 2.065384 | 2.553437 |
| H | -1.731901 | 1.672830 | 3.372739 |
| H | -1.727702 | 2.128069 | 1.653229 |
| H | -2.652709 | 3.095031 | 2.831719 |
| Charge: | 0 |
| Multiplicity: | 1 |