| Title: | Mannich_S_initial_TS23_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489935 |
| 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_TS23_0 | |||
| C | -1.457822 | -3.183983 | -0.208905 |
| H | -1.471296 | -5.054107 | 0.831013 |
| C | -2.007540 | -4.120416 | 0.636805 |
| C | -3.426265 | -1.736680 | 0.137291 |
| C | -2.206067 | -1.996261 | -0.463205 |
| C | -3.387204 | 0.726698 | 0.019433 |
| C | -4.102662 | -0.441973 | -0.162278 |
| C | -5.210697 | 2.094930 | -0.737675 |
| C | -3.919527 | 2.013950 | -0.276008 |
| H | -5.645794 | 3.073502 | -0.963189 |
| O | -2.090641 | 0.655836 | 0.442474 |
| O | -1.679808 | -1.072557 | -1.317466 |
| P | -0.961472 | 0.281584 | -0.707175 |
| O | -0.864033 | 1.290086 | -1.787985 |
| O | 0.261141 | -0.108385 | 0.101810 |
| H | 1.920118 | -0.672643 | 0.038453 |
| H | 3.806503 | -3.490682 | 4.819976 |
| C | 3.628995 | -2.960846 | 3.880112 |
| C | 3.145602 | -1.578365 | 1.477074 |
| C | 2.370578 | -2.448073 | 3.602024 |
| C | 4.655530 | -2.806220 | 2.947154 |
| C | 4.402146 | -2.130163 | 1.761156 |
| C | 2.095436 | -1.757343 | 2.410226 |
| H | 1.540482 | -2.562551 | 4.303476 |
| H | 5.649722 | -3.220028 | 3.132162 |
| H | 5.205995 | -2.051318 | 1.028989 |
| N | 2.902616 | -0.903222 | 0.256012 |
| C | 3.827382 | -0.482051 | -0.608603 |
| H | 4.835844 | -0.864877 | -0.453690 |
| C | 3.477553 | -0.216759 | -2.014815 |
| C | 2.857869 | 0.148103 | -4.721011 |
| C | 4.407258 | -0.557473 | -3.007351 |
| C | 2.242203 | 0.322029 | -2.394885 |
| C | 1.932245 | 0.502457 | -3.737664 |
| C | 4.094767 | -0.382985 | -4.353188 |
| H | 5.366285 | -1.003517 | -2.727372 |
| H | 1.499086 | 0.601485 | -1.650836 |
| H | 0.952817 | 0.914951 | -3.994043 |
| H | 4.818388 | -0.677542 | -5.117568 |
| H | 2.614075 | 0.281705 | -5.778984 |
| O | 0.837987 | -1.334339 | 2.265935 |
| H | 0.593070 | -0.866651 | 1.415676 |
| C | -3.036345 | 3.201448 | -0.147290 |
| C | 4.705249 | 1.490839 | 0.038238 |
| C | 3.435893 | 2.005259 | 0.282250 |
| O | 2.736609 | 1.656897 | 1.322067 |
| Si | 2.259262 | 2.255007 | 2.874175 |
| C | 2.668744 | 4.080451 | 2.894303 |
| C | 3.269896 | 1.317088 | 4.133238 |
| C | 0.441254 | 1.889130 | 3.005644 |
| O | 2.859921 | 2.752504 | -0.638098 |
| C | 1.496589 | 3.147859 | -0.505976 |
| H | 3.710022 | 4.258643 | 2.569424 |
| H | 2.578025 | 4.468203 | 3.925596 |
| H | 1.999672 | 4.684574 | 2.256941 |
| H | 4.334308 | 1.607312 | 4.105261 |
| H | 3.201195 | 0.227308 | 3.968092 |
| H | 2.889759 | 1.527255 | 5.149935 |
| H | 0.270080 | 0.802410 | 3.085851 |
| H | 0.013145 | 2.381223 | 3.898130 |
| H | -0.102478 | 2.244187 | 2.115083 |
| H | 1.137123 | 3.359934 | -1.520519 |
| H | 1.435646 | 4.052674 | 0.120509 |
| H | 0.893225 | 2.337836 | -0.077962 |
| C | -0.093757 | -3.360985 | -0.772894 |
| C | 0.932120 | -3.833823 | 0.059064 |
| C | 2.237610 | -3.948767 | -0.404200 |
| C | 2.509512 | -3.591681 | -1.719341 |
| C | 1.511493 | -3.156146 | -2.586007 |
| C | 0.213767 | -3.037618 | -2.105297 |
| H | 0.717709 | -4.065265 | 1.105102 |
| H | 3.043486 | -4.272778 | 0.255481 |
| N | 3.893914 | -3.614486 | -2.191816 |
| H | 1.764193 | -2.883599 | -3.612026 |
| H | -0.568161 | -2.667840 | -2.768872 |
| C | -2.795173 | 4.016676 | -1.259202 |
| C | -1.906685 | 5.084038 | -1.181850 |
| C | -1.243920 | 5.313007 | 0.018865 |
| C | -1.473208 | 4.530979 | 1.147968 |
| C | -2.378468 | 3.482108 | 1.058990 |
| H | -3.276416 | 3.781043 | -2.211256 |
| H | -1.698066 | 5.717279 | -2.045105 |
| N | -0.251999 | 6.392061 | 0.090517 |
| H | -0.940426 | 4.745266 | 2.075446 |
| H | -2.561879 | 2.851986 | 1.931893 |
| O | 4.088272 | -3.708076 | -3.382450 |
| O | 4.774315 | -3.512355 | -1.356176 |
| O | 0.520872 | 6.384206 | 1.030602 |
| O | -0.251204 | 7.220419 | -0.790941 |
| C | -3.245131 | -3.902351 | 1.293869 |
| C | -3.950916 | -2.683801 | 1.076145 |
| C | -3.770683 | -4.862091 | 2.202742 |
| C | -4.930106 | -4.616284 | 2.895212 |
| H | -3.224260 | -5.798791 | 2.349678 |
| H | -5.322888 | -5.358686 | 3.595464 |
| C | -5.132967 | -2.447008 | 1.832676 |
| C | -5.608965 | -3.387031 | 2.714838 |
| H | -5.663160 | -1.500102 | 1.713106 |
| H | -6.517897 | -3.180854 | 3.287087 |
| C | -5.429753 | -0.356014 | -0.699626 |
| C | -5.991370 | 0.929091 | -0.958616 |
| C | -6.200999 | -1.505360 | -1.030349 |
| C | -7.470892 | -1.383664 | -1.541504 |
| H | -5.770256 | -2.497574 | -0.881959 |
| H | -8.042435 | -2.282193 | -1.790606 |
| C | -7.312849 | 1.022133 | -1.475763 |
| C | -8.042329 | -0.106669 | -1.756077 |
| H | -7.735393 | 2.015043 | -1.657900 |
| H | -9.055887 | -0.023008 | -2.157949 |
| C | 5.476970 | 1.991681 | -1.154243 |
| H | 6.201027 | 1.228349 | -1.491074 |
| H | 4.820194 | 2.238346 | -2.000902 |
| H | 6.056683 | 2.897892 | -0.892733 |
| C | 5.533396 | 1.026903 | 1.213013 |
| H | 6.070221 | 1.880343 | 1.671938 |
| H | 4.928603 | 0.541478 | 1.992451 |
| H | 6.305871 | 0.307856 | 0.887467 |
| Charge: | 0 |
| Multiplicity: | 1 |