| Title: | Mannich_R_initial_TS59_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490271 |
| 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_TS59_1 | |||
| C | 1.013526 | -3.696038 | -0.417416 |
| H | 1.025565 | -5.297967 | -1.836142 |
| C | 1.580403 | -4.452873 | -1.417855 |
| C | 3.067887 | -2.338162 | -0.304428 |
| C | 1.790427 | -2.632225 | 0.132131 |
| C | 3.270207 | 0.033994 | 0.405941 |
| C | 3.824610 | -1.233946 | 0.349568 |
| C | 5.289199 | 0.953095 | 1.341753 |
| C | 4.010873 | 1.160612 | 0.877511 |
| H | 5.872819 | 1.805737 | 1.702359 |
| O | 2.001479 | 0.229739 | -0.061239 |
| O | 1.252021 | -1.876149 | 1.131132 |
| P | 0.705713 | -0.358065 | 0.799402 |
| O | 0.533590 | 0.355817 | 2.088854 |
| O | -0.402034 | -0.450440 | -0.233318 |
| H | -1.399225 | 0.535639 | -1.287077 |
| H | -6.407982 | -2.055958 | -2.903479 |
| C | -5.543070 | -1.430757 | -2.665461 |
| C | -3.333995 | 0.156857 | -2.012475 |
| C | -4.699949 | -1.800093 | -1.622353 |
| C | -5.277812 | -0.279563 | -3.407912 |
| C | -4.169720 | 0.496801 | -3.082553 |
| C | -3.580313 | -1.027430 | -1.282832 |
| H | -4.901984 | -2.699476 | -1.034355 |
| H | -5.917851 | 0.006419 | -4.246274 |
| H | -3.935158 | 1.383880 | -3.677282 |
| N | -2.244122 | 0.991812 | -1.668971 |
| C | -2.297891 | 2.329938 | -1.671296 |
| H | -3.218847 | 2.757510 | -2.077859 |
| C | -1.072741 | 3.117474 | -1.902317 |
| C | 1.206618 | 4.642822 | -2.477521 |
| C | -1.193514 | 4.441764 | -2.349386 |
| C | 0.207976 | 2.562467 | -1.757763 |
| C | 1.335130 | 3.320561 | -2.051006 |
| C | -0.061317 | 5.204421 | -2.623479 |
| H | -2.185940 | 4.876352 | -2.493892 |
| H | 0.345885 | 1.532565 | -1.422971 |
| H | 2.322985 | 2.869481 | -1.931876 |
| H | -0.169032 | 6.238758 | -2.960147 |
| H | 2.096379 | 5.241268 | -2.692472 |
| O | -2.851026 | -1.420893 | -0.235554 |
| H | -1.930121 | -1.040687 | -0.180458 |
| C | 3.459508 | 2.541403 | 0.810792 |
| C | -2.812559 | 3.095937 | 0.373959 |
| C | -3.917277 | 2.249604 | 0.398608 |
| O | -3.863344 | 1.025460 | 0.819115 |
| Si | -4.054420 | 0.190035 | 2.339648 |
| C | -2.473624 | -0.631138 | 2.852164 |
| C | -5.415388 | -1.051288 | 2.040850 |
| C | -4.565705 | 1.555848 | 3.519006 |
| O | -5.049733 | 2.654431 | -0.160506 |
| C | -6.127096 | 1.737458 | -0.290109 |
| H | -2.606099 | -1.022031 | 3.878928 |
| H | -1.590289 | 0.030013 | 2.846763 |
| H | -2.255905 | -1.485819 | 2.191701 |
| H | -5.456738 | -1.779942 | 2.870325 |
| H | -5.211338 | -1.619295 | 1.117655 |
| H | -6.411528 | -0.586259 | 1.946347 |
| H | -4.794315 | 1.137897 | 4.515948 |
| H | -5.466530 | 2.089863 | 3.166452 |
| H | -3.755016 | 2.295329 | 3.645998 |
| H | -6.565619 | 1.513994 | 0.696357 |
| H | -5.797677 | 0.803652 | -0.773236 |
| H | -6.872406 | 2.245451 | -0.916195 |
| C | -0.372897 | -3.960411 | 0.045127 |
| C | -1.369201 | -4.266902 | -0.893796 |
| C | -2.681623 | -4.494980 | -0.501943 |
| C | -2.998978 | -4.403436 | 0.847727 |
| C | -2.030795 | -4.138676 | 1.810594 |
| C | -0.721355 | -3.917899 | 1.404818 |
| H | -1.122185 | -4.284378 | -1.958177 |
| H | -3.461367 | -4.705010 | -1.234174 |
| N | -4.397530 | -4.531594 | 1.266541 |
| H | -2.313313 | -4.089653 | 2.862537 |
| H | 0.038124 | -3.693163 | 2.154137 |
| C | 2.250547 | 2.885679 | 1.432101 |
| C | 1.752391 | 4.179456 | 1.325680 |
| C | 2.456467 | 5.120664 | 0.584124 |
| C | 3.679935 | 4.822546 | -0.005501 |
| C | 4.176938 | 3.529776 | 0.118797 |
| H | 1.683382 | 2.128239 | 1.982108 |
| H | 0.811576 | 4.463987 | 1.796520 |
| N | 1.858568 | 6.444399 | 0.361396 |
| H | 4.210620 | 5.587672 | -0.573193 |
| H | 5.123895 | 3.268990 | -0.362161 |
| O | -5.244405 | -4.613223 | 0.397859 |
| O | -4.636838 | -4.533904 | 2.454811 |
| O | 0.788313 | 6.676583 | 0.881909 |
| O | 2.460780 | 7.221170 | -0.349829 |
| C | 2.866145 | -4.165059 | -1.941995 |
| C | 3.613778 | -3.078052 | -1.405705 |
| C | 3.407341 | -4.926381 | -3.014604 |
| C | 4.626238 | -4.607792 | -3.559673 |
| H | 2.826380 | -5.766956 | -3.406459 |
| H | 5.031583 | -5.195877 | -4.387694 |
| C | 4.861190 | -2.757365 | -2.011092 |
| H | 5.430151 | -1.901595 | -1.643023 |
| C | 5.352125 | -3.501204 | -3.057284 |
| H | 6.311049 | -3.232091 | -3.509095 |
| C | 5.117857 | -1.456257 | 0.929067 |
| C | 5.859238 | -0.343130 | 1.415783 |
| C | 5.684975 | -2.754347 | 1.067623 |
| C | 6.928390 | -2.926982 | 1.626602 |
| H | 5.115535 | -3.624573 | 0.734951 |
| H | 7.340173 | -3.934909 | 1.729483 |
| C | 7.148373 | -0.550976 | 1.978948 |
| C | 7.677243 | -1.813873 | 2.078846 |
| H | 7.708264 | 0.316361 | 2.342001 |
| H | 8.667269 | -1.964673 | 2.518050 |
| C | -3.045228 | 4.577288 | 0.209422 |
| H | -3.765988 | 4.807766 | -0.592124 |
| H | -3.447662 | 5.007285 | 1.146162 |
| H | -2.096190 | 5.096055 | -0.001534 |
| C | -1.601032 | 2.667651 | 1.152801 |
| H | -1.693976 | 2.896577 | 2.231680 |
| H | -1.406001 | 1.590649 | 1.057979 |
| H | -0.709398 | 3.197029 | 0.782090 |
| Charge: | 0 |
| Multiplicity: | 1 |