| Title: | Mannich_S_initial_TS255_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490035 |
| 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_TS255_0 | |||
| C | 1.576814 | -3.288047 | 0.080691 |
| H | 1.784061 | -5.109287 | -1.025241 |
| C | 2.254491 | -4.164528 | -0.737692 |
| C | 3.504865 | -1.748296 | -0.011836 |
| C | 2.259039 | -2.098728 | 0.480403 |
| C | 3.334626 | 0.713852 | 0.180810 |
| C | 4.091177 | -0.430839 | 0.367027 |
| C | 5.168545 | 2.150323 | 0.787584 |
| C | 3.865847 | 2.021711 | 0.375959 |
| H | 5.596197 | 3.147310 | 0.931154 |
| O | 2.040371 | 0.613583 | -0.238449 |
| O | 1.651291 | -1.267845 | 1.371851 |
| P | 0.898286 | 0.101231 | 0.846124 |
| O | 0.757163 | 1.013106 | 2.007645 |
| O | -0.296215 | -0.277239 | -0.001647 |
| H | -1.994267 | -0.677051 | 0.129698 |
| H | -4.221043 | -3.382591 | -4.567351 |
| C | -3.978368 | -2.860424 | -3.637749 |
| C | -3.327518 | -1.506511 | -1.264040 |
| C | -2.745646 | -2.236121 | -3.496773 |
| C | -4.891699 | -2.829095 | -2.584071 |
| C | -4.556505 | -2.160710 | -1.413123 |
| C | -2.389468 | -1.560103 | -2.321067 |
| H | -2.003381 | -2.257146 | -4.298794 |
| H | -5.855239 | -3.338345 | -2.658802 |
| H | -5.267900 | -2.175403 | -0.584340 |
| N | -2.996362 | -0.847586 | -0.056563 |
| C | -3.875640 | -0.360360 | 0.830422 |
| H | -4.894340 | -0.740150 | 0.733005 |
| C | -3.446164 | -0.132795 | 2.228982 |
| C | -2.674074 | 0.205903 | 4.897699 |
| C | -4.297411 | -0.533111 | 3.267351 |
| C | -2.211775 | 0.444069 | 2.539942 |
| C | -1.823076 | 0.606456 | 3.866912 |
| C | -3.912685 | -0.363243 | 4.594989 |
| H | -5.254823 | -1.006647 | 3.034837 |
| H | -1.531164 | 0.779802 | 1.758772 |
| H | -0.836859 | 1.032695 | 4.066745 |
| H | -4.580377 | -0.688322 | 5.397724 |
| H | -2.369846 | 0.329622 | 5.941238 |
| O | -1.178146 | -0.992728 | -2.308152 |
| H | -0.807409 | -0.737262 | -1.417938 |
| C | 2.979995 | 3.196147 | 0.131714 |
| C | -4.660966 | 1.535321 | 0.233645 |
| C | -3.426854 | 2.042981 | -0.209692 |
| O | -2.968712 | 1.639460 | -1.351149 |
| Si | -1.899287 | 2.491013 | -2.457857 |
| C | -2.464102 | 4.278069 | -2.405940 |
| C | -2.300236 | 1.676892 | -4.083975 |
| C | -0.120995 | 2.312396 | -1.967894 |
| O | -2.555913 | 2.791513 | 0.440383 |
| C | -2.853747 | 3.756022 | 1.440868 |
| H | -3.544227 | 4.369944 | -2.619618 |
| H | -1.923969 | 4.862256 | -3.173380 |
| H | -2.259856 | 4.756978 | -1.432777 |
| H | -1.972021 | 0.624062 | -4.064347 |
| H | -1.771592 | 2.188216 | -4.908771 |
| H | -3.382564 | 1.705936 | -4.298155 |
| H | 0.495395 | 2.960368 | -2.617587 |
| H | 0.046817 | 2.619952 | -0.923038 |
| H | 0.235446 | 1.277899 | -2.078872 |
| H | -2.773422 | 3.299347 | 2.439351 |
| H | -3.851554 | 4.190959 | 1.286292 |
| H | -2.095636 | 4.543247 | 1.322072 |
| C | 0.148876 | -3.528790 | 0.423575 |
| C | -0.691425 | -4.054134 | -0.571915 |
| C | -2.039889 | -4.284163 | -0.334979 |
| C | -2.562873 | -3.934381 | 0.903806 |
| C | -1.769386 | -3.393476 | 1.911500 |
| C | -0.410963 | -3.216280 | 1.674666 |
| H | -0.293498 | -4.246221 | -1.570813 |
| H | -2.696571 | -4.672795 | -1.114976 |
| N | -4.003083 | -4.080863 | 1.116032 |
| H | -2.217252 | -3.109886 | 2.865642 |
| H | 0.216916 | -2.803952 | 2.464170 |
| C | 2.005883 | 3.533991 | 1.079818 |
| C | 1.094725 | 4.549638 | 0.823041 |
| C | 1.173300 | 5.233907 | -0.385700 |
| C | 2.166390 | 4.960664 | -1.321388 |
| C | 3.069346 | 3.935358 | -1.053821 |
| H | 1.915942 | 2.944497 | 1.992703 |
| H | 0.314700 | 4.795250 | 1.543204 |
| N | 0.140386 | 6.224818 | -0.710063 |
| H | 2.200315 | 5.524202 | -2.254614 |
| H | 3.832323 | 3.678189 | -1.793340 |
| O | -4.518454 | -3.402583 | 1.985489 |
| O | -4.607140 | -4.850746 | 0.403015 |
| O | 0.260764 | 6.857008 | -1.735239 |
| O | -0.794354 | 6.341011 | 0.060596 |
| C | 3.535841 | -3.866774 | -1.264742 |
| C | 4.149926 | -2.620062 | -0.952251 |
| C | 4.184721 | -4.766480 | -2.155318 |
| C | 5.375856 | -4.432911 | -2.749819 |
| H | 3.706021 | -5.726754 | -2.370664 |
| H | 5.864486 | -5.128593 | -3.437589 |
| C | 5.364409 | -2.288936 | -1.617173 |
| C | 5.959687 | -3.170335 | -2.487579 |
| H | 5.825448 | -1.316266 | -1.438645 |
| H | 6.891400 | -2.889863 | -2.986985 |
| C | 5.414261 | -0.293415 | 0.905301 |
| C | 5.960950 | 1.009809 | 1.088906 |
| C | 6.200149 | -1.413390 | 1.296808 |
| C | 7.467394 | -1.248304 | 1.801882 |
| H | 5.780098 | -2.416998 | 1.202244 |
| H | 8.048977 | -2.124359 | 2.102491 |
| C | 7.280603 | 1.148156 | 1.599832 |
| C | 8.023033 | 0.045728 | 1.944551 |
| H | 7.690759 | 2.154905 | 1.725865 |
| H | 9.034773 | 0.164242 | 2.342313 |
| C | -5.372409 | 2.030406 | 1.473980 |
| H | -4.711676 | 2.214915 | 2.330260 |
| H | -5.956383 | 2.946524 | 1.265152 |
| H | -6.095921 | 1.262050 | 1.798829 |
| C | -5.619812 | 1.116247 | -0.869115 |
| H | -6.171554 | 1.995576 | -1.253572 |
| H | -5.106813 | 0.633999 | -1.712743 |
| H | -6.374537 | 0.412173 | -0.477250 |
| Charge: | 0 |
| Multiplicity: | 1 |