| Title: | Mannich_R_initial_TS363_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490403 |
| 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_TS363_0 | |||
| C | -2.044158 | -2.977022 | -0.263152 |
| H | -2.294124 | -4.510565 | 1.205018 |
| C | -2.687712 | -3.575397 | 0.795986 |
| C | -3.687026 | -1.141208 | -0.204232 |
| C | -2.604402 | -1.774644 | -0.791196 |
| C | -3.055904 | 1.185278 | -0.689858 |
| C | -4.052631 | 0.225852 | -0.668667 |
| C | -4.609425 | 2.942954 | -1.229372 |
| C | -3.324709 | 2.561620 | -0.939077 |
| H | -4.836342 | 3.997151 | -1.414374 |
| O | -1.762833 | 0.831196 | -0.435150 |
| O | -2.019704 | -1.195747 | -1.877951 |
| P | -0.933721 | 0.027435 | -1.637802 |
| O | -0.805417 | 0.825296 | -2.876527 |
| O | 0.269443 | -0.545157 | -0.918171 |
| H | 1.305733 | -1.092712 | 0.348842 |
| H | 6.635069 | -2.952570 | -1.241116 |
| C | 5.721530 | -2.560902 | -0.786699 |
| C | 3.350927 | -1.578215 | 0.345649 |
| C | 4.703044 | -2.076843 | -1.597240 |
| C | 5.556004 | -2.579182 | 0.598078 |
| C | 4.372390 | -2.099015 | 1.147826 |
| C | 3.501146 | -1.595269 | -1.059977 |
| H | 4.789988 | -2.086177 | -2.686249 |
| H | 6.331272 | -2.990430 | 1.249027 |
| H | 4.230344 | -2.150800 | 2.230506 |
| N | 2.157167 | -1.085343 | 0.929689 |
| C | 2.067952 | -0.507749 | 2.134988 |
| H | 2.978948 | -0.564285 | 2.733219 |
| C | 0.807948 | -0.572040 | 2.897952 |
| C | -1.533141 | -0.713358 | 4.429575 |
| C | 0.876662 | -0.655917 | 4.295981 |
| C | -0.447505 | -0.557808 | 2.274495 |
| C | -1.607927 | -0.622298 | 3.038791 |
| C | -0.287809 | -0.731198 | 5.057787 |
| H | 1.851399 | -0.678155 | 4.793303 |
| H | -0.526256 | -0.465495 | 1.189814 |
| H | -2.579413 | -0.598847 | 2.539342 |
| H | -0.220464 | -0.807211 | 6.146605 |
| H | -2.450317 | -0.771662 | 5.022309 |
| O | 2.587084 | -1.167686 | -1.936789 |
| H | 1.685777 | -0.941674 | -1.571586 |
| C | -2.168590 | 3.494111 | -0.820528 |
| C | 2.309040 | 1.722003 | 2.174462 |
| C | 2.703079 | 1.749906 | 0.834218 |
| O | 3.885219 | 1.382436 | 0.443760 |
| Si | 5.413040 | 2.062121 | -0.002329 |
| C | 5.634085 | 1.731666 | -1.824236 |
| C | 6.658889 | 1.104469 | 1.001905 |
| C | 5.305689 | 3.872052 | 0.443476 |
| O | 1.806835 | 2.011447 | -0.082038 |
| C | 2.143706 | 1.972410 | -1.471591 |
| H | 5.435189 | 0.666456 | -2.040921 |
| H | 6.674919 | 1.950073 | -2.124869 |
| H | 4.965943 | 2.345484 | -2.450537 |
| H | 6.549677 | 1.289292 | 2.084483 |
| H | 7.688102 | 1.383571 | 0.712516 |
| H | 6.533136 | 0.021898 | 0.818533 |
| H | 6.236867 | 4.395545 | 0.160239 |
| H | 5.165590 | 4.003248 | 1.531133 |
| H | 4.469113 | 4.382992 | -0.067672 |
| H | 2.763071 | 1.096235 | -1.701122 |
| H | 2.659509 | 2.909824 | -1.736565 |
| H | 1.191269 | 1.892530 | -2.011101 |
| C | -0.733943 | -3.496254 | -0.735944 |
| C | 0.229534 | -3.842581 | 0.225075 |
| C | 1.483304 | -4.309842 | -0.149397 |
| C | 1.778505 | -4.406455 | -1.503842 |
| C | 0.854661 | -4.055943 | -2.482549 |
| C | -0.404489 | -3.612376 | -2.093821 |
| H | 0.002628 | -3.711729 | 1.286694 |
| H | 2.242109 | -4.572849 | 0.588117 |
| N | 3.112464 | -4.876119 | -1.905534 |
| H | 1.131433 | -4.129861 | -3.534526 |
| H | -1.134390 | -3.334679 | -2.855472 |
| C | -1.295623 | 3.679894 | -1.898047 |
| C | -0.090208 | 4.347681 | -1.716140 |
| C | 0.231378 | 4.817010 | -0.446166 |
| C | -0.661824 | 4.733182 | 0.617527 |
| C | -1.866297 | 4.069559 | 0.419799 |
| H | -1.518866 | 3.216380 | -2.860313 |
| H | 0.623450 | 4.452413 | -2.533388 |
| N | 1.587584 | 5.312192 | -0.192787 |
| H | -0.388918 | 5.138711 | 1.591750 |
| H | -2.557211 | 3.939120 | 1.256909 |
| O | 3.833730 | -5.323180 | -1.039933 |
| O | 3.409197 | -4.791557 | -3.077629 |
| O | 2.367616 | 5.335158 | -1.126573 |
| O | 1.876448 | 5.633872 | 0.940028 |
| C | -3.819322 | -2.990143 | 1.416403 |
| C | -4.304327 | -1.735330 | 0.947350 |
| C | -4.415323 | -3.592121 | 2.558533 |
| C | -5.426690 | -2.962906 | 3.240731 |
| H | -4.037375 | -4.562006 | 2.895983 |
| H | -5.873599 | -3.430604 | 4.122387 |
| C | -5.333613 | -1.095843 | 1.695752 |
| H | -5.688460 | -0.111041 | 1.388490 |
| C | -5.877711 | -1.692800 | 2.808289 |
| H | -6.665245 | -1.178127 | 3.366095 |
| C | -5.377063 | 0.610237 | -1.058126 |
| C | -5.654130 | 1.982391 | -1.327758 |
| C | -6.427202 | -0.336000 | -1.217150 |
| C | -7.687635 | 0.062440 | -1.592859 |
| H | -6.217586 | -1.394534 | -1.045685 |
| H | -8.478037 | -0.683202 | -1.716647 |
| C | -6.970895 | 2.364584 | -1.703165 |
| C | -7.968720 | 1.429311 | -1.830081 |
| H | -7.173672 | 3.421669 | -1.900731 |
| H | -8.976162 | 1.735113 | -2.125683 |
| C | 0.984365 | 2.358473 | 2.513956 |
| H | 1.098548 | 3.458711 | 2.544726 |
| H | 0.206424 | 2.117001 | 1.773935 |
| H | 0.634996 | 2.027301 | 3.506087 |
| C | 3.376260 | 1.827817 | 3.236261 |
| H | 3.020903 | 1.379582 | 4.181658 |
| H | 4.312222 | 1.322935 | 2.947710 |
| H | 3.611209 | 2.886713 | 3.457347 |
| Charge: | 0 |
| Multiplicity: | 1 |