| Title: | Mannich_R_second_TS101 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490498 |
| 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_second_TS101 | |||
| C | 2.663726 | -3.044688 | 0.526468 |
| H | 3.170459 | -4.904026 | -0.402650 |
| C | 3.422521 | -3.844469 | -0.293914 |
| C | 4.043111 | -1.094117 | -0.085879 |
| C | 3.027107 | -1.670014 | 0.658333 |
| C | 3.127204 | 1.189528 | -0.179365 |
| C | 4.234790 | 0.381987 | 0.013970 |
| C | 4.381752 | 3.200928 | 0.218562 |
| C | 3.175415 | 2.608530 | -0.062348 |
| H | 4.444814 | 4.289885 | 0.308433 |
| O | 1.915204 | 0.618328 | -0.420971 |
| O | 2.304640 | -0.896974 | 1.513043 |
| P | 1.090984 | 0.061313 | 0.914418 |
| O | 0.801861 | 1.124762 | 1.896997 |
| O | 0.021120 | -0.834206 | 0.312474 |
| H | -1.478761 | -0.090121 | -0.219744 |
| H | -1.243817 | 1.316354 | -5.861457 |
| C | -1.429232 | 1.178864 | -4.792679 |
| C | -1.894694 | 0.799090 | -2.042733 |
| C | -0.811361 | 0.136621 | -4.108463 |
| C | -2.279065 | 2.040978 | -4.102719 |
| C | -2.502510 | 1.846010 | -2.742067 |
| C | -1.024044 | -0.077094 | -2.741479 |
| H | -0.135268 | -0.556445 | -4.615003 |
| H | -2.771789 | 2.871657 | -4.614587 |
| H | -3.154048 | 2.542835 | -2.216661 |
| N | -2.115473 | 0.588218 | -0.666328 |
| C | -2.784560 | 1.397715 | 0.192042 |
| H | -2.938888 | 2.423836 | -0.156915 |
| C | -2.415255 | 1.272481 | 1.622544 |
| C | -1.742277 | 1.098724 | 4.331999 |
| C | -2.282685 | 2.429227 | 2.394959 |
| C | -2.205097 | 0.023823 | 2.220968 |
| C | -1.883635 | -0.061162 | 3.569825 |
| C | -1.935923 | 2.344306 | 3.740490 |
| H | -2.451474 | 3.411895 | 1.945927 |
| H | -2.284963 | -0.892813 | 1.631776 |
| H | -1.742231 | -1.044072 | 4.025234 |
| H | -1.819172 | 3.258902 | 4.327967 |
| H | -1.474057 | 1.029090 | 5.389799 |
| O | -0.436593 | -1.153472 | -2.193778 |
| H | -0.169030 | -1.048394 | -1.232585 |
| C | 1.896021 | 3.360999 | -0.142955 |
| C | -4.863153 | 1.170105 | 0.249723 |
| C | -4.810853 | -0.187450 | -0.144251 |
| O | -4.644848 | -0.447836 | -1.393082 |
| Si | -4.561521 | -1.968775 | -2.268521 |
| C | -3.153017 | -2.982060 | -1.611989 |
| C | -4.340061 | -1.370161 | -4.016198 |
| C | -6.222623 | -2.787981 | -1.994527 |
| O | -4.729043 | -1.262080 | 0.609884 |
| C | -5.239009 | -1.443709 | 1.930934 |
| H | -3.356795 | -3.281625 | -0.570930 |
| H | -2.196047 | -2.432542 | -1.658218 |
| H | -3.043144 | -3.899382 | -2.219904 |
| H | -4.290352 | -2.225092 | -4.714343 |
| H | -3.405939 | -0.790947 | -4.119666 |
| H | -5.180685 | -0.724537 | -4.324582 |
| H | -6.305600 | -3.693953 | -2.622037 |
| H | -7.055080 | -2.115208 | -2.266331 |
| H | -6.348432 | -3.098357 | -0.943036 |
| H | -6.249826 | -1.017560 | 2.014541 |
| H | -4.559835 | -1.004787 | 2.674039 |
| H | -5.262255 | -2.532706 | 2.073526 |
| C | 1.377808 | -3.490583 | 1.121112 |
| C | 1.035515 | -3.210553 | 2.452673 |
| C | -0.265103 | -3.387906 | 2.900733 |
| C | -1.222625 | -3.871422 | 2.010977 |
| C | -0.887790 | -4.264103 | 0.718934 |
| C | 0.414615 | -4.064613 | 0.280979 |
| H | 1.781829 | -2.789849 | 3.127742 |
| H | -0.548509 | -3.130770 | 3.921534 |
| N | -2.626658 | -3.896840 | 2.420847 |
| H | -1.651186 | -4.665438 | 0.053627 |
| H | 0.666647 | -4.276710 | -0.761105 |
| C | 1.458949 | 4.095129 | 0.966529 |
| C | 0.203531 | 4.688500 | 0.978336 |
| C | -0.615092 | 4.537728 | -0.137849 |
| C | -0.193489 | 3.848948 | -1.273089 |
| C | 1.063960 | 3.260501 | -1.266588 |
| H | 2.087080 | 4.141719 | 1.858769 |
| H | -0.160743 | 5.227379 | 1.853248 |
| N | -1.979197 | 5.065341 | -0.092250 |
| H | -0.850709 | 3.757124 | -2.137658 |
| H | 1.388598 | 2.684575 | -2.135862 |
| O | -2.916232 | -3.420224 | 3.500277 |
| O | -3.443432 | -4.362397 | 1.648262 |
| O | -2.310068 | 5.719463 | 0.874595 |
| O | -2.728454 | 4.793295 | -1.013799 |
| C | 4.499849 | -3.317010 | -1.052731 |
| C | 4.784236 | -1.920407 | -0.994385 |
| C | 5.253216 | -4.148715 | -1.926568 |
| C | 6.225660 | -3.621600 | -2.739572 |
| H | 5.032262 | -5.220393 | -1.948864 |
| H | 6.795741 | -4.269940 | -3.410813 |
| C | 5.771568 | -1.401614 | -1.878906 |
| H | 5.967227 | -0.327772 | -1.889399 |
| C | 6.473529 | -2.228110 | -2.723262 |
| H | 7.226168 | -1.803337 | -3.393575 |
| C | 5.478438 | 1.001428 | 0.368638 |
| C | 5.551910 | 2.424525 | 0.435740 |
| C | 6.640680 | 0.252682 | 0.706233 |
| C | 7.817522 | 0.879851 | 1.038755 |
| H | 6.589242 | -0.838079 | 0.707561 |
| H | 8.695880 | 0.281464 | 1.296939 |
| C | 6.787653 | 3.043979 | 0.769591 |
| C | 7.900096 | 2.292668 | 1.058390 |
| H | 6.832554 | 4.136930 | 0.804373 |
| H | 8.843495 | 2.780802 | 1.318513 |
| C | -5.305715 | 1.601309 | 1.634786 |
| H | -5.026335 | 2.658455 | 1.778805 |
| H | -6.406593 | 1.544964 | 1.725676 |
| H | -4.850998 | 1.043890 | 2.460957 |
| C | -5.374838 | 2.136479 | -0.807314 |
| H | -5.180907 | 1.788001 | -1.829968 |
| H | -6.466186 | 2.274690 | -0.690112 |
| H | -4.910820 | 3.131265 | -0.680780 |
| Charge: | 0 |
| Multiplicity: | 1 |