| Title: | Mannich_S_initial_TS235_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490028 |
| 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_TS235_0 | |||
| C | 3.522608 | 2.347386 | 0.765214 |
| H | 4.932148 | 3.693304 | 1.639413 |
| C | 4.760161 | 2.678665 | 1.267031 |
| C | 4.338176 | 0.077348 | 0.282270 |
| C | 3.320500 | 1.019250 | 0.278788 |
| C | 3.010896 | -1.993817 | 0.063681 |
| C | 4.100871 | -1.252242 | -0.345373 |
| C | 3.502773 | -3.767632 | -1.476294 |
| C | 2.678961 | -3.258001 | -0.501821 |
| H | 3.277461 | -4.743560 | -1.917285 |
| O | 2.175797 | -1.470631 | 1.012239 |
| O | 2.107161 | 0.702831 | -0.259887 |
| P | 1.077379 | -0.372583 | 0.476328 |
| O | 0.208114 | -0.945507 | -0.612342 |
| O | 0.398132 | 0.249441 | 1.655772 |
| H | -1.172142 | 0.638875 | 0.720748 |
| H | -4.767576 | -2.377517 | 4.099608 |
| C | -4.249279 | -1.748018 | 3.370790 |
| C | -2.901826 | -0.169276 | 1.508246 |
| C | -3.253192 | -2.303500 | 2.580191 |
| C | -4.580314 | -0.393960 | 3.249259 |
| C | -3.887065 | 0.385561 | 2.331527 |
| C | -2.567225 | -1.533638 | 1.623940 |
| H | -2.993700 | -3.362240 | 2.664822 |
| H | -5.342674 | 0.056079 | 3.890330 |
| H | -4.077612 | 1.460856 | 2.264643 |
| N | -2.197069 | 0.643514 | 0.583918 |
| C | -2.777184 | 1.473724 | -0.280120 |
| H | -3.823695 | 1.716462 | -0.071443 |
| C | -1.983893 | 2.522876 | -0.944478 |
| C | -0.555373 | 4.535078 | -2.258955 |
| C | -2.556931 | 3.786898 | -1.139781 |
| C | -0.680323 | 2.280863 | -1.400635 |
| C | 0.025984 | 3.282636 | -2.056857 |
| C | -1.845999 | 4.789270 | -1.794372 |
| H | -3.565144 | 3.992372 | -0.767609 |
| H | -0.227296 | 1.294716 | -1.280971 |
| H | 1.042927 | 3.079076 | -2.401151 |
| H | -2.291283 | 5.779252 | -1.922402 |
| H | 0.005163 | 5.326403 | -2.764241 |
| O | -1.699643 | -2.168757 | 0.842951 |
| H | -1.134714 | -1.616084 | 0.233465 |
| C | 1.429420 | -3.947874 | -0.093166 |
| C | -3.482001 | 0.444017 | -2.157719 |
| C | -4.213339 | -0.522762 | -1.470521 |
| O | -5.387791 | -0.360869 | -0.938948 |
| Si | -6.889989 | 0.382137 | -0.605166 |
| C | -6.621462 | 2.047403 | 0.204325 |
| C | -7.683124 | -0.811093 | 0.587077 |
| C | -7.804370 | 0.521144 | -2.228240 |
| O | -3.666862 | -1.704939 | -1.295307 |
| C | -4.395827 | -2.737647 | -0.644156 |
| H | -6.117741 | 2.779496 | -0.449310 |
| H | -6.036499 | 1.942862 | 1.133497 |
| H | -7.603877 | 2.473934 | 0.479684 |
| H | -7.039709 | -0.938518 | 1.476534 |
| H | -7.826939 | -1.803412 | 0.125071 |
| H | -8.669483 | -0.445466 | 0.924459 |
| H | -7.296459 | 1.208454 | -2.926228 |
| H | -7.890185 | -0.464313 | -2.718732 |
| H | -8.827415 | 0.903880 | -2.060550 |
| H | -3.700796 | -3.579443 | -0.541884 |
| H | -5.260442 | -3.032121 | -1.262151 |
| H | -4.738474 | -2.411550 | 0.348862 |
| C | 2.444372 | 3.373962 | 0.732820 |
| C | 1.222036 | 3.159168 | 1.383604 |
| C | 0.235094 | 4.137930 | 1.375760 |
| C | 0.477805 | 5.335305 | 0.713224 |
| C | 1.687942 | 5.587821 | 0.074739 |
| C | 2.667863 | 4.601597 | 0.091301 |
| H | 1.026391 | 2.205640 | 1.880507 |
| H | -0.725073 | 3.973256 | 1.865658 |
| N | -0.589504 | 6.339571 | 0.638996 |
| H | 1.840321 | 6.537634 | -0.438967 |
| H | 3.619219 | 4.777870 | -0.418539 |
| C | 1.141529 | -4.207147 | 1.253533 |
| C | -0.062461 | -4.792949 | 1.620299 |
| C | -0.980157 | -5.114303 | 0.625796 |
| C | -0.715139 | -4.892831 | -0.720866 |
| C | 0.494108 | -4.307763 | -1.072118 |
| H | 1.858975 | -3.921908 | 2.025424 |
| H | -0.309077 | -4.975747 | 2.666331 |
| N | -2.293503 | -5.632288 | 1.012629 |
| H | -1.462680 | -5.147346 | -1.472442 |
| H | 0.700571 | -4.078318 | -2.120278 |
| O | -0.400529 | 7.312350 | -0.061988 |
| O | -1.608741 | 6.131588 | 1.262120 |
| O | -3.106285 | -5.839409 | 0.132424 |
| O | -2.510729 | -5.814863 | 2.192729 |
| C | 5.804798 | 1.726409 | 1.377701 |
| C | 5.588552 | 0.401482 | 0.905285 |
| C | 7.049479 | 2.063437 | 1.977361 |
| C | 8.036308 | 1.121066 | 2.127785 |
| H | 7.201892 | 3.088703 | 2.328422 |
| H | 8.988436 | 1.388121 | 2.594683 |
| C | 6.622037 | -0.558000 | 1.099697 |
| C | 7.810875 | -0.207342 | 1.692965 |
| H | 6.460141 | -1.589751 | 0.781140 |
| H | 8.587405 | -0.963861 | 1.837218 |
| C | 4.919131 | -1.759262 | -1.410343 |
| C | 4.627950 | -3.044742 | -1.952625 |
| C | 5.989048 | -1.016208 | -1.983513 |
| C | 6.751786 | -1.540248 | -2.999744 |
| H | 6.200170 | -0.011180 | -1.613739 |
| H | 7.566649 | -0.947689 | -3.425226 |
| C | 5.443908 | -3.565964 | -2.994122 |
| C | 6.488274 | -2.835714 | -3.504936 |
| H | 5.215407 | -4.560073 | -3.390572 |
| H | 7.106721 | -3.244450 | -4.308901 |
| C | -2.231559 | -0.047060 | -2.850184 |
| H | -1.710882 | 0.793507 | -3.334985 |
| H | -1.527979 | -0.526961 | -2.148607 |
| H | -2.475107 | -0.786836 | -3.636436 |
| C | -4.243514 | 1.562633 | -2.829506 |
| H | -4.814686 | 1.191717 | -3.702356 |
| H | -4.955173 | 2.070264 | -2.157302 |
| H | -3.544862 | 2.330899 | -3.196956 |
| Charge: | 0 |
| Multiplicity: | 1 |