| Title: | Mannich_R_initial_TS169_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490325 |
| 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_TS169_1 | |||
| C | -2.680353 | -2.612457 | 1.065532 |
| H | -3.953264 | -4.282124 | 1.469525 |
| C | -3.898468 | -3.202926 | 1.296268 |
| C | -3.781387 | -0.436344 | 0.740646 |
| C | -2.637225 | -1.209646 | 0.826708 |
| C | -2.755571 | 1.826011 | 0.794076 |
| C | -3.665477 | 0.955600 | 0.223008 |
| C | -3.243809 | 3.545625 | -0.810809 |
| C | -2.496494 | 3.123655 | 0.261900 |
| H | -3.070553 | 4.540937 | -1.230734 |
| O | -2.033044 | 1.414682 | 1.878385 |
| O | -1.420868 | -0.657557 | 0.593551 |
| P | -0.727168 | 0.442371 | 1.631414 |
| O | 0.256840 | 1.132630 | 0.695648 |
| O | -0.300580 | -0.151756 | 2.915638 |
| H | 0.788910 | -0.145727 | -0.414704 |
| H | -3.249136 | -0.749639 | -4.545042 |
| C | -2.388433 | -0.759696 | -3.870667 |
| C | -0.203614 | -0.756280 | -2.135208 |
| C | -2.001586 | 0.418899 | -3.239207 |
| C | -1.698456 | -1.947132 | -3.625501 |
| C | -0.616768 | -1.940412 | -2.748160 |
| C | -0.915187 | 0.440390 | -2.361326 |
| H | -2.541392 | 1.354250 | -3.406731 |
| H | -2.011258 | -2.881493 | -4.098934 |
| H | -0.093421 | -2.871181 | -2.510776 |
| N | 0.895356 | -0.748613 | -1.244646 |
| C | 2.051660 | -1.391271 | -1.427335 |
| H | 2.073528 | -2.064788 | -2.290431 |
| C | 2.838555 | -1.839719 | -0.256471 |
| C | 4.376626 | -2.734067 | 1.908926 |
| C | 3.717197 | -2.921069 | -0.405441 |
| C | 2.723844 | -1.222500 | 0.996892 |
| C | 3.493987 | -1.665364 | 2.068514 |
| C | 4.480307 | -3.367994 | 0.670388 |
| H | 3.780512 | -3.443375 | -1.364269 |
| H | 2.026473 | -0.396688 | 1.161871 |
| H | 3.376445 | -1.182318 | 3.042422 |
| H | 5.130994 | -4.237524 | 0.549020 |
| H | 4.962391 | -3.096739 | 2.758013 |
| O | -0.549414 | 1.615102 | -1.815111 |
| H | -0.197491 | 1.515938 | -0.890396 |
| C | -1.331613 | 3.911493 | 0.738592 |
| C | 3.365095 | -0.081119 | -2.516529 |
| C | 3.662952 | 0.689427 | -1.385809 |
| O | 4.664914 | 0.441531 | -0.599218 |
| Si | 6.345423 | 0.734498 | -0.369737 |
| C | 6.464848 | 1.411207 | 1.363434 |
| C | 6.835809 | 1.968090 | -1.685587 |
| C | 7.209953 | -0.909976 | -0.528004 |
| O | 2.797235 | 1.594491 | -0.999519 |
| C | 2.972079 | 2.323406 | 0.217931 |
| H | 5.959507 | 2.387864 | 1.457868 |
| H | 7.519985 | 1.546165 | 1.661855 |
| H | 5.997451 | 0.710765 | 2.078411 |
| H | 6.252130 | 2.901524 | -1.595480 |
| H | 6.676773 | 1.558181 | -2.698721 |
| H | 7.904722 | 2.232454 | -1.594487 |
| H | 6.683168 | -1.671572 | 0.074315 |
| H | 8.247486 | -0.835572 | -0.154874 |
| H | 7.250398 | -1.263042 | -1.572256 |
| H | 3.557157 | 3.236094 | 0.016713 |
| H | 3.469924 | 1.702489 | 0.975510 |
| H | 1.958143 | 2.567216 | 0.556232 |
| C | -1.419030 | -3.399411 | 0.988897 |
| C | -0.388083 | -3.204455 | 1.918774 |
| C | 0.780100 | -3.954420 | 1.839753 |
| C | 0.927899 | -4.861817 | 0.795957 |
| C | -0.065794 | -5.058039 | -0.157533 |
| C | -1.248328 | -4.333844 | -0.041407 |
| H | -0.490215 | -2.439977 | 2.694358 |
| H | 1.585635 | -3.824064 | 2.563301 |
| N | 2.174286 | -5.625370 | 0.687400 |
| H | 0.091995 | -5.770678 | -0.968527 |
| H | -2.045844 | -4.472917 | -0.776361 |
| C | -0.418431 | 4.383520 | -0.217093 |
| C | 0.755896 | 5.016240 | 0.167890 |
| C | 1.008792 | 5.182563 | 1.525219 |
| C | 0.103800 | 4.766999 | 2.497800 |
| C | -1.064078 | 4.127483 | 2.097883 |
| H | -0.601089 | 4.182713 | -1.275240 |
| H | 1.489514 | 5.348978 | -0.567219 |
| N | 2.289451 | 5.766315 | 1.941928 |
| H | 0.332169 | 4.925922 | 3.552462 |
| H | -1.763211 | 3.765731 | 2.853379 |
| O | 2.840617 | -5.766274 | 1.689810 |
| O | 2.472533 | -6.062238 | -0.406115 |
| O | 3.169831 | 5.844083 | 1.106374 |
| O | 2.402504 | 6.122560 | 3.093359 |
| C | -5.091192 | -2.432787 | 1.358437 |
| C | -5.036337 | -1.034140 | 1.091508 |
| C | -6.338272 | -3.030939 | 1.687501 |
| C | -7.482872 | -2.276534 | 1.770704 |
| H | -6.367744 | -4.107128 | 1.884080 |
| H | -8.435525 | -2.746644 | 2.030236 |
| C | -6.236095 | -0.278004 | 1.203000 |
| H | -6.202039 | 0.800464 | 1.032128 |
| C | -7.425226 | -0.882044 | 1.534368 |
| H | -8.333447 | -0.279171 | 1.622778 |
| C | -4.371644 | 1.370886 | -0.956851 |
| C | -4.187088 | 2.697145 | -1.441784 |
| C | -5.198473 | 0.493508 | -1.713179 |
| C | -5.837214 | 0.923631 | -2.851360 |
| H | -5.308458 | -0.544622 | -1.397693 |
| H | -6.459240 | 0.224900 | -3.418040 |
| C | -4.877084 | 3.120927 | -2.611060 |
| C | -5.689409 | 2.256839 | -3.302632 |
| H | -4.731473 | 4.147260 | -2.961834 |
| H | -6.208311 | 2.589362 | -4.206018 |
| C | 2.401784 | 0.492631 | -3.528874 |
| H | 2.943465 | 1.137894 | -4.246499 |
| H | 1.917643 | -0.310881 | -4.109393 |
| H | 1.617804 | 1.098771 | -3.052868 |
| C | 4.446797 | -0.979363 | -3.062748 |
| H | 5.172727 | -0.411557 | -3.676119 |
| H | 5.002860 | -1.495253 | -2.265211 |
| H | 4.006369 | -1.747845 | -3.722500 |
| Charge: | 0 |
| Multiplicity: | 1 |