| Title: | Mannich_S_second_TS155 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490215 |
| 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_second_TS155 | |||
| C | -3.476926 | -1.776583 | 1.077918 |
| H | -5.242735 | -2.789648 | 1.728285 |
| C | -4.816036 | -1.841695 | 1.386267 |
| C | -3.749411 | 0.590611 | 0.446745 |
| C | -2.950061 | -0.525821 | 0.631801 |
| C | -2.025068 | 2.368913 | 0.387457 |
| C | -3.159778 | 1.813045 | -0.172656 |
| C | -1.946697 | 4.119306 | -1.248510 |
| C | -1.376927 | 3.523208 | -0.146320 |
| H | -1.500393 | 5.027681 | -1.664191 |
| O | -1.485585 | 1.771209 | 1.486893 |
| O | -1.625637 | -0.456173 | 0.317323 |
| P | -0.578589 | 0.416704 | 1.272244 |
| O | 0.556757 | 0.722914 | 0.304005 |
| O | -0.325215 | -0.205644 | 2.588546 |
| H | 1.759787 | -0.579159 | 0.419591 |
| H | 5.450610 | 0.953593 | 4.659029 |
| C | 4.854966 | 0.517700 | 3.852357 |
| C | 3.330270 | -0.573660 | 1.779322 |
| C | 4.196483 | 1.354352 | 2.956028 |
| C | 4.735118 | -0.867206 | 3.734627 |
| C | 3.962399 | -1.403710 | 2.708894 |
| C | 3.429370 | 0.827876 | 1.913763 |
| H | 4.263736 | 2.441925 | 3.043821 |
| H | 5.223513 | -1.531655 | 4.452049 |
| H | 3.833046 | -2.487376 | 2.635320 |
| N | 2.589841 | -1.120421 | 0.702454 |
| C | 2.929136 | -2.212397 | 0.002553 |
| H | 3.739027 | -2.804894 | 0.438655 |
| C | 1.869687 | -3.004220 | -0.669174 |
| C | -0.073815 | -4.538280 | -1.983961 |
| C | 2.103821 | -4.355045 | -0.958969 |
| C | 0.637763 | -2.436576 | -1.026344 |
| C | -0.326067 | -3.201637 | -1.674859 |
| C | 1.143178 | -5.115962 | -1.621146 |
| H | 3.041075 | -4.824393 | -0.647578 |
| H | 0.409606 | -1.392747 | -0.803086 |
| H | -1.288831 | -2.745961 | -1.920734 |
| H | 1.331510 | -6.173704 | -1.822264 |
| H | -0.837705 | -5.142955 | -2.480547 |
| O | 2.874631 | 1.682866 | 1.029205 |
| H | 1.960113 | 1.400380 | 0.747890 |
| C | -0.088309 | 4.008248 | 0.414262 |
| C | 4.297934 | -1.643577 | -1.522730 |
| C | 3.291059 | -1.361246 | -2.456850 |
| O | 2.534010 | -0.316362 | -2.373015 |
| Si | 2.252307 | 1.249404 | -3.077840 |
| C | 2.704238 | 1.081778 | -4.891215 |
| C | 3.389498 | 2.449196 | -2.226201 |
| C | 0.441897 | 1.545087 | -2.794379 |
| O | 3.012284 | -2.278410 | -3.358066 |
| C | 1.835991 | -2.250991 | -4.153280 |
| H | 1.980553 | 0.462593 | -5.448030 |
| H | 3.711344 | 0.646043 | -5.022281 |
| H | 2.716326 | 2.080982 | -5.363834 |
| H | 3.196326 | 3.471671 | -2.599502 |
| H | 4.447632 | 2.212733 | -2.434431 |
| H | 3.241772 | 2.444029 | -1.131775 |
| H | 0.134915 | 2.532895 | -3.182825 |
| H | -0.175239 | 0.781242 | -3.300035 |
| H | 0.222595 | 1.500351 | -1.711765 |
| H | 1.436645 | -3.275319 | -4.155931 |
| H | 2.110815 | -1.949135 | -5.176366 |
| H | 1.083717 | -1.567259 | -3.736760 |
| C | -2.621625 | -2.994320 | 1.132562 |
| C | -1.402331 | -3.010141 | 1.825013 |
| C | -0.593294 | -4.140504 | 1.803026 |
| C | -1.015303 | -5.261443 | 1.097930 |
| C | -2.242583 | -5.295556 | 0.443497 |
| C | -3.038928 | -4.156524 | 0.464947 |
| H | -1.064098 | -2.124582 | 2.370476 |
| H | 0.369459 | -4.150171 | 2.314909 |
| N | -0.118952 | -6.419020 | 0.992570 |
| H | -2.544081 | -6.193794 | -0.096254 |
| H | -3.989841 | -4.155910 | -0.075426 |
| C | 0.924862 | 4.425792 | -0.462426 |
| C | 2.162389 | 4.842023 | 0.010830 |
| C | 2.395587 | 4.812743 | 1.378792 |
| C | 1.413030 | 4.421458 | 2.280351 |
| C | 0.169927 | 4.035545 | 1.794788 |
| H | 0.754064 | 4.389722 | -1.541258 |
| H | 2.960559 | 5.151141 | -0.664137 |
| N | 3.730538 | 5.166783 | 1.875015 |
| H | 1.630716 | 4.410547 | 3.348768 |
| H | -0.601943 | 3.725904 | 2.499198 |
| O | -0.470214 | -7.341502 | 0.285840 |
| O | 0.931907 | -6.379366 | 1.595754 |
| O | 3.966090 | 4.970566 | 3.049792 |
| O | 4.521661 | 5.631326 | 1.083540 |
| C | -5.656510 | -0.700354 | 1.321868 |
| C | -5.121166 | 0.536326 | 0.861079 |
| C | -7.019224 | -0.766637 | 1.722939 |
| C | -7.818363 | 0.349349 | 1.690993 |
| H | -7.417762 | -1.725235 | 2.069102 |
| H | -8.863553 | 0.288990 | 2.006707 |
| C | -5.969261 | 1.679064 | 0.861702 |
| C | -7.279939 | 1.587249 | 1.264745 |
| H | -5.565358 | 2.644559 | 0.549912 |
| H | -7.910305 | 2.480911 | 1.264258 |
| C | -3.689642 | 2.391289 | -1.373834 |
| C | -3.089933 | 3.576866 | -1.889090 |
| C | -4.770897 | 1.816029 | -2.098820 |
| C | -5.252778 | 2.408770 | -3.241520 |
| H | -5.218317 | 0.886399 | -1.742229 |
| H | -6.083238 | 1.945896 | -3.782111 |
| C | -3.621876 | 4.176227 | -3.064327 |
| C | -4.682986 | 3.610410 | -3.726521 |
| H | -3.160859 | 5.095712 | -3.438337 |
| H | -5.081891 | 4.077370 | -4.631356 |
| C | 5.153971 | -2.864567 | -1.762612 |
| H | 4.566004 | -3.723365 | -2.119583 |
| H | 5.933918 | -2.658796 | -2.519344 |
| H | 5.674304 | -3.152083 | -0.832039 |
| C | 4.993596 | -0.472327 | -0.871671 |
| H | 5.760005 | -0.054069 | -1.551957 |
| H | 4.294284 | 0.333315 | -0.606913 |
| H | 5.509966 | -0.788911 | 0.049102 |
| Charge: | 0 |
| Multiplicity: | 1 |