| Title: | Mannich_R_initial_TS305_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490384 |
| 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_TS305_0 | |||
| C | 2.658276 | 3.174548 | -0.643227 |
| H | 3.106958 | 5.085631 | 0.206738 |
| C | 3.436591 | 4.050161 | 0.076366 |
| C | 4.246090 | 1.351512 | -0.151886 |
| C | 3.131542 | 1.839207 | -0.817159 |
| C | 3.473165 | -0.959479 | 0.174001 |
| C | 4.514938 | -0.118020 | -0.171063 |
| C | 4.821211 | -2.931074 | -0.023674 |
| C | 3.595108 | -2.377150 | 0.252769 |
| H | 4.955288 | -4.015642 | 0.036244 |
| O | 2.234020 | -0.429009 | 0.376206 |
| O | 2.413877 | 1.018775 | -1.632927 |
| P | 1.396109 | -0.124190 | -1.019644 |
| O | 1.364510 | -1.278502 | -1.946325 |
| O | 0.113373 | 0.521252 | -0.531963 |
| H | -1.038183 | -0.615316 | 0.166057 |
| H | -1.957589 | 0.394479 | 5.872636 |
| C | -1.938780 | 0.125165 | 4.812767 |
| C | -1.875244 | -0.534012 | 2.086174 |
| C | -1.246336 | 0.924000 | 3.911319 |
| C | -2.587982 | -1.025841 | 4.364465 |
| C | -2.533958 | -1.353675 | 3.013963 |
| C | -1.195341 | 0.621887 | 2.542102 |
| H | -0.721516 | 1.825276 | 4.238326 |
| H | -3.109756 | -1.684312 | 5.063365 |
| H | -2.977594 | -2.290790 | 2.667721 |
| N | -1.861536 | -0.900343 | 0.720230 |
| C | -2.878760 | -1.514088 | 0.093887 |
| H | -3.746022 | -1.707396 | 0.732228 |
| C | -2.632212 | -2.559974 | -0.920941 |
| C | -2.214427 | -4.647725 | -2.740102 |
| C | -3.578842 | -3.586832 | -1.056844 |
| C | -1.467754 | -2.598431 | -1.695958 |
| C | -1.268383 | -3.632575 | -2.606793 |
| C | -3.369034 | -4.627382 | -1.955581 |
| H | -4.474320 | -3.585747 | -0.428841 |
| H | -0.679867 | -1.846995 | -1.611340 |
| H | -0.346891 | -3.637100 | -3.194879 |
| H | -4.101012 | -5.435431 | -2.031115 |
| H | -2.047042 | -5.468545 | -3.443289 |
| O | -0.564737 | 1.499474 | 1.757372 |
| H | -0.309739 | 1.165515 | 0.849509 |
| C | 2.369803 | -3.173520 | 0.532340 |
| C | -3.872572 | -0.082309 | -1.225422 |
| C | -4.196971 | 0.736583 | -0.146074 |
| O | -5.314370 | 0.631813 | 0.534523 |
| Si | -6.838272 | 1.427311 | 0.288592 |
| C | -8.089793 | 0.084906 | -0.058044 |
| C | -6.597346 | 2.606137 | -1.137964 |
| C | -7.220334 | 2.276065 | 1.908387 |
| O | -3.299769 | 1.590670 | 0.286645 |
| C | -3.546648 | 2.351809 | 1.464670 |
| H | -7.914664 | -0.401260 | -1.032370 |
| H | -9.109743 | 0.510276 | -0.070227 |
| H | -8.059882 | -0.692525 | 0.725821 |
| H | -7.491054 | 3.245341 | -1.257539 |
| H | -6.448139 | 2.064026 | -2.088263 |
| H | -5.725998 | 3.272870 | -1.000617 |
| H | -8.245595 | 2.687762 | 1.890721 |
| H | -6.527816 | 3.108753 | 2.117127 |
| H | -7.159062 | 1.560833 | 2.747697 |
| H | -2.583777 | 2.814419 | 1.706501 |
| H | -3.865090 | 1.695312 | 2.288784 |
| H | -4.301138 | 3.126058 | 1.258359 |
| C | 1.264108 | 3.514457 | -1.037468 |
| C | 0.422206 | 4.039246 | -0.045894 |
| C | -0.931998 | 4.231255 | -0.280524 |
| C | -1.449691 | 3.884186 | -1.522969 |
| C | -0.635228 | 3.402203 | -2.545587 |
| C | 0.720714 | 3.225575 | -2.298818 |
| H | 0.822462 | 4.234343 | 0.951464 |
| H | -1.591102 | 4.614361 | 0.497736 |
| N | -2.892769 | 3.998182 | -1.740932 |
| H | -1.070351 | 3.148773 | -3.512827 |
| H | 1.359570 | 2.819971 | -3.084380 |
| C | 2.001084 | -4.220370 | -0.322336 |
| C | 0.791555 | -4.886892 | -0.156455 |
| C | -0.062680 | -4.478268 | 0.861873 |
| C | 0.283717 | -3.462110 | 1.747069 |
| C | 1.507887 | -2.826888 | 1.585642 |
| H | 2.646297 | -4.476831 | -1.166160 |
| H | 0.480593 | -5.682914 | -0.833575 |
| N | -1.380183 | -5.111953 | 0.984805 |
| H | -0.403997 | -3.167467 | 2.541239 |
| H | 1.780432 | -2.019595 | 2.267299 |
| O | -3.572193 | 4.432387 | -0.828156 |
| O | -3.343801 | 3.647382 | -2.809824 |
| O | -1.584818 | -6.123217 | 0.351051 |
| O | -2.196968 | -4.583498 | 1.714854 |
| C | 4.629663 | 3.629484 | 0.717731 |
| C | 5.005287 | 2.254441 | 0.667500 |
| C | 5.403040 | 4.541908 | 1.487444 |
| C | 6.483444 | 4.111691 | 2.216448 |
| H | 5.108938 | 5.596010 | 1.499880 |
| H | 7.069099 | 4.820630 | 2.808284 |
| C | 6.101988 | 1.835649 | 1.473475 |
| H | 6.371834 | 0.779032 | 1.503521 |
| C | 6.821526 | 2.737441 | 2.220469 |
| H | 7.659603 | 2.386803 | 2.829462 |
| C | 5.768911 | -0.711458 | -0.532166 |
| C | 5.922210 | -2.126116 | -0.426855 |
| C | 6.859144 | 0.050240 | -1.036017 |
| C | 8.048277 | -0.551067 | -1.372790 |
| H | 6.738671 | 1.128741 | -1.161277 |
| H | 8.870971 | 0.054791 | -1.762992 |
| C | 7.170400 | -2.715772 | -0.768275 |
| C | 8.213814 | -1.948978 | -1.225987 |
| H | 7.280982 | -3.800256 | -0.671422 |
| H | 9.166372 | -2.416150 | -1.491095 |
| C | -2.752759 | 0.366421 | -2.133481 |
| H | -1.856759 | 0.690007 | -1.579491 |
| H | -2.460147 | -0.451775 | -2.811071 |
| H | -3.093066 | 1.212669 | -2.758590 |
| C | -5.002635 | -0.841475 | -1.877134 |
| H | -4.602609 | -1.615293 | -2.551021 |
| H | -5.655933 | -1.337497 | -1.141016 |
| H | -5.628340 | -0.166142 | -2.491687 |
| Charge: | 0 |
| Multiplicity: | 1 |