| Title: | Mannich_S_initial_TS288_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490047 |
| 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_TS288_0 | |||
| C | -2.883013 | -3.147720 | -0.409982 |
| H | -3.255266 | -5.096247 | 0.391139 |
| C | -3.638000 | -4.078950 | 0.261478 |
| C | -4.612124 | -1.438352 | -0.004214 |
| C | -3.412230 | -1.831076 | -0.574240 |
| C | -4.090724 | 0.958953 | 0.232408 |
| C | -5.012334 | -0.007578 | -0.135211 |
| C | -5.564918 | 2.751548 | -0.396380 |
| C | -4.338878 | 2.355262 | 0.080334 |
| H | -5.781749 | 3.818108 | -0.512180 |
| O | -2.871140 | 0.573770 | 0.700338 |
| O | -2.677661 | -0.927212 | -1.274008 |
| P | -1.733605 | 0.161507 | -0.440291 |
| O | -1.436146 | 1.289435 | -1.357778 |
| O | -0.688385 | -0.600298 | 0.331117 |
| H | 4.033402 | -1.606104 | 0.510997 |
| H | 0.704929 | -0.116160 | 4.978980 |
| C | 1.476596 | -0.319318 | 4.231134 |
| C | 3.431823 | -0.818402 | 2.312912 |
| C | 1.101253 | -0.551189 | 2.911472 |
| C | 2.821250 | -0.353867 | 4.606215 |
| C | 3.793458 | -0.616295 | 3.645516 |
| C | 2.074949 | -0.805084 | 1.934564 |
| H | 0.053803 | -0.526765 | 2.599507 |
| H | 3.113234 | -0.191634 | 5.646696 |
| H | 4.845302 | -0.672844 | 3.939398 |
| N | 4.386030 | -1.055773 | 1.296096 |
| C | 5.611628 | -0.533901 | 1.240354 |
| H | 5.947830 | -0.048524 | 2.158733 |
| C | 6.671288 | -1.140491 | 0.415332 |
| C | 8.764640 | -2.227022 | -1.102649 |
| C | 8.008295 | -0.905617 | 0.768254 |
| C | 6.396274 | -1.946344 | -0.698877 |
| C | 7.437722 | -2.481152 | -1.451224 |
| C | 9.048250 | -1.443255 | 0.015586 |
| H | 8.236827 | -0.299324 | 1.648911 |
| H | 5.370531 | -2.191805 | -0.983531 |
| H | 7.205448 | -3.109537 | -2.315328 |
| H | 10.084753 | -1.252846 | 0.306763 |
| H | 9.579461 | -2.650805 | -1.696410 |
| O | 1.785490 | -1.016630 | 0.650289 |
| H | 0.793198 | -0.881619 | 0.469668 |
| C | -3.226701 | 3.312568 | 0.316226 |
| C | 5.519250 | 1.589492 | 0.479427 |
| C | 4.945797 | 1.136907 | -0.705562 |
| O | 3.694245 | 0.826918 | -0.812138 |
| Si | 2.238677 | 1.688431 | -1.303235 |
| C | 1.277403 | 2.238373 | 0.186408 |
| C | 1.392188 | 0.471902 | -2.418723 |
| C | 2.883501 | 3.205664 | -2.201397 |
| O | 5.737250 | 0.866475 | -1.732670 |
| C | 5.199750 | 0.249545 | -2.895007 |
| H | 1.097798 | 1.426524 | 0.905678 |
| H | 0.284612 | 2.549270 | -0.186911 |
| H | 1.754962 | 3.085615 | 0.707278 |
| H | 2.019478 | 0.211869 | -3.288680 |
| H | 0.427122 | 0.889719 | -2.750593 |
| H | 1.162298 | -0.448913 | -1.859563 |
| H | 2.035870 | 3.879025 | -2.425119 |
| H | 3.584006 | 3.775862 | -1.564083 |
| H | 3.389875 | 2.973933 | -3.154452 |
| H | 6.067809 | -0.102540 | -3.468229 |
| H | 4.636738 | 0.986755 | -3.491028 |
| H | 4.544588 | -0.597543 | -2.641591 |
| C | -1.470015 | -3.387588 | -0.799220 |
| C | -0.570635 | -3.815940 | 0.187670 |
| C | 0.797782 | -3.787938 | -0.034562 |
| C | 1.260372 | -3.341722 | -1.269754 |
| C | 0.390392 | -3.010141 | -2.306783 |
| C | -0.975944 | -3.039076 | -2.064650 |
| H | -0.947544 | -4.077618 | 1.179404 |
| H | 1.506450 | -4.034455 | 0.755656 |
| N | 2.685071 | -3.099052 | -1.436754 |
| H | 0.787030 | -2.680089 | -3.267251 |
| H | -1.666171 | -2.721753 | -2.847618 |
| C | -2.825992 | 4.158644 | -0.725030 |
| C | -1.697444 | 4.959658 | -0.600425 |
| C | -0.971611 | 4.908172 | 0.584366 |
| C | -1.367709 | 4.111697 | 1.655351 |
| C | -2.498085 | 3.317395 | 1.514350 |
| H | -3.369206 | 4.135821 | -1.672709 |
| H | -1.351178 | 5.589632 | -1.420218 |
| N | 0.284756 | 5.661690 | 0.680096 |
| H | -0.771984 | 4.097663 | 2.568384 |
| H | -2.798867 | 2.659862 | 2.332112 |
| O | 3.079968 | -2.644660 | -2.491278 |
| O | 3.419896 | -3.334894 | -0.492003 |
| O | 0.931143 | 5.558647 | 1.702658 |
| O | 0.617663 | 6.330934 | -0.275298 |
| C | -4.887213 | -3.738909 | 0.843459 |
| C | -5.359977 | -2.395868 | 0.758005 |
| C | -5.640769 | -4.701462 | 1.570595 |
| C | -6.797674 | -4.348884 | 2.220046 |
| H | -5.271797 | -5.730957 | 1.614141 |
| H | -7.366721 | -5.096334 | 2.779900 |
| C | -6.542417 | -2.056607 | 1.474635 |
| C | -7.241704 | -3.005336 | 2.181433 |
| H | -6.892873 | -1.022795 | 1.465775 |
| H | -8.146506 | -2.717423 | 2.724291 |
| C | -6.262881 | 0.412328 | -0.697866 |
| C | -6.549618 | 1.806309 | -0.788019 |
| C | -7.220832 | -0.503605 | -1.217099 |
| C | -8.412561 | -0.063709 | -1.741657 |
| H | -6.998161 | -1.572396 | -1.204241 |
| H | -9.130445 | -0.788351 | -2.136405 |
| C | -7.797493 | 2.229888 | -1.322814 |
| C | -8.715008 | 1.318368 | -1.783613 |
| H | -8.008322 | 3.302683 | -1.372564 |
| H | -9.669275 | 1.656239 | -2.197370 |
| C | 6.938851 | 2.091686 | 0.459900 |
| H | 7.565662 | 1.551947 | -0.264679 |
| H | 6.961392 | 3.166572 | 0.196602 |
| H | 7.396591 | 2.000778 | 1.461406 |
| C | 4.619840 | 2.194977 | 1.529946 |
| H | 4.451527 | 3.270663 | 1.328840 |
| H | 3.637623 | 1.704502 | 1.582355 |
| H | 5.084174 | 2.126673 | 2.529495 |
| Charge: | 0 |
| Multiplicity: | 1 |