| Title: | Mannich_S_initial_TS473_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490124 |
| 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_TS473_0 | |||
| C | 3.738437 | -2.226524 | -0.477292 |
| H | 5.287627 | -3.532949 | -1.153933 |
| C | 4.971651 | -2.493013 | -1.026303 |
| C | 4.215979 | 0.182793 | -0.605685 |
| C | 3.352618 | -0.861709 | -0.319033 |
| C | 2.620934 | 2.078106 | -0.565619 |
| C | 3.839844 | 1.557963 | -0.175427 |
| C | 2.959146 | 4.081894 | 0.719743 |
| C | 2.145258 | 3.338952 | -0.102168 |
| H | 2.618354 | 5.059945 | 1.073464 |
| O | 1.824335 | 1.343981 | -1.398199 |
| O | 2.118588 | -0.590022 | 0.198092 |
| P | 0.964189 | 0.090122 | -0.767569 |
| O | -0.117095 | 0.601128 | 0.134984 |
| O | 0.622732 | -0.825101 | -1.910083 |
| H | -1.526530 | -0.327352 | 0.516993 |
| H | -2.907126 | -5.787667 | -1.133939 |
| C | -2.807736 | -4.775524 | -0.734265 |
| C | -2.512672 | -2.174767 | 0.290427 |
| C | -2.362567 | -3.739414 | -1.551774 |
| C | -3.089624 | -4.519536 | 0.606377 |
| C | -2.929879 | -3.231621 | 1.110480 |
| C | -2.204878 | -2.437371 | -1.062909 |
| H | -2.128317 | -3.911660 | -2.605605 |
| H | -3.397287 | -5.330096 | 1.270805 |
| H | -3.101648 | -3.047478 | 2.174538 |
| N | -2.357781 | -0.872113 | 0.824851 |
| C | -3.184186 | -0.354043 | 1.755600 |
| H | -3.974897 | -1.045158 | 2.057788 |
| C | -2.684665 | 0.503751 | 2.851071 |
| C | -1.853872 | 2.085835 | 5.011556 |
| C | -3.386621 | 0.483392 | 4.065736 |
| C | -1.551527 | 1.320683 | 2.730362 |
| C | -1.145599 | 2.102541 | 3.809591 |
| C | -2.976623 | 1.268503 | 5.139731 |
| H | -4.263461 | -0.162969 | 4.174759 |
| H | -0.972679 | 1.335128 | 1.802089 |
| H | -0.250702 | 2.724354 | 3.713874 |
| H | -3.531354 | 1.236216 | 6.081507 |
| H | -1.524001 | 2.701179 | 5.853438 |
| O | -1.857001 | -1.448269 | -1.907113 |
| H | -0.860487 | -1.252137 | -1.945812 |
| C | 0.769020 | 3.796487 | -0.422101 |
| C | -4.730602 | 1.006116 | 1.000190 |
| C | -4.231967 | 0.840294 | -0.300051 |
| O | -4.494239 | -0.186167 | -1.032208 |
| Si | -5.590216 | -0.970109 | -2.109590 |
| C | -7.071796 | 0.164804 | -2.235689 |
| C | -5.991817 | -2.616698 | -1.334061 |
| C | -4.660458 | -1.137791 | -3.713752 |
| O | -3.316040 | 1.673852 | -0.712898 |
| C | -2.620497 | 1.487055 | -1.950720 |
| H | -7.582550 | 0.276006 | -1.263574 |
| H | -7.805004 | -0.238188 | -2.957672 |
| H | -6.775458 | 1.169377 | -2.586948 |
| H | -6.576873 | -3.232624 | -2.041088 |
| H | -6.587783 | -2.509241 | -0.411681 |
| H | -5.069380 | -3.171433 | -1.088238 |
| H | -4.514511 | -0.155604 | -4.196386 |
| H | -3.663616 | -1.574077 | -3.524450 |
| H | -5.207115 | -1.787764 | -4.420423 |
| H | -3.040659 | 2.194964 | -2.682241 |
| H | -2.688474 | 0.444067 | -2.280121 |
| H | -1.572669 | 1.727810 | -1.734299 |
| C | 2.880699 | -3.336545 | 0.021499 |
| C | 1.554066 | -3.502651 | -0.401559 |
| C | 0.784987 | -4.554767 | 0.083266 |
| C | 1.349866 | -5.440985 | 0.994635 |
| C | 2.663289 | -5.306669 | 1.431799 |
| C | 3.422152 | -4.251250 | 0.937431 |
| H | 1.124707 | -2.801301 | -1.121547 |
| H | -0.248117 | -4.692160 | -0.238268 |
| N | 0.536896 | -6.552562 | 1.512606 |
| H | 3.070602 | -6.016441 | 2.152653 |
| H | 4.451065 | -4.120303 | 1.283702 |
| C | 0.317145 | 3.934449 | -1.741370 |
| C | -0.989850 | 4.327416 | -2.003110 |
| C | -1.847187 | 4.571130 | -0.933606 |
| C | -1.420596 | 4.474248 | 0.385605 |
| C | -0.109166 | 4.087152 | 0.630254 |
| H | 0.993512 | 3.715764 | -2.570392 |
| H | -1.360408 | 4.422002 | -3.024508 |
| N | -3.256447 | 4.880943 | -1.202391 |
| H | -2.116750 | 4.676796 | 1.199960 |
| H | 0.234505 | 3.968689 | 1.660521 |
| O | 1.024755 | -7.253607 | 2.373059 |
| O | -0.573288 | -6.705488 | 1.048432 |
| O | -3.944295 | 5.241206 | -0.272048 |
| O | -3.655946 | 4.745384 | -2.341303 |
| C | 5.833538 | -1.457936 | -1.472611 |
| C | 5.455116 | -0.101452 | -1.266277 |
| C | 7.065495 | -1.748156 | -2.120687 |
| C | 7.882684 | -0.737919 | -2.564742 |
| H | 7.347113 | -2.795385 | -2.267551 |
| H | 8.825707 | -0.971774 | -3.066614 |
| C | 6.315349 | 0.922269 | -1.752050 |
| C | 7.495337 | 0.611998 | -2.384389 |
| H | 6.022472 | 1.967235 | -1.626605 |
| H | 8.137928 | 1.414554 | -2.757343 |
| C | 4.657770 | 2.309887 | 0.734813 |
| C | 4.222234 | 3.601503 | 1.150072 |
| C | 5.872831 | 1.807669 | 1.281280 |
| C | 6.630451 | 2.565541 | 2.141689 |
| H | 6.203111 | 0.801672 | 1.018250 |
| H | 7.558777 | 2.154708 | 2.548489 |
| C | 5.034287 | 4.368243 | 2.030586 |
| C | 6.218039 | 3.867740 | 2.512338 |
| H | 4.690371 | 5.364045 | 2.326847 |
| H | 6.834057 | 4.463099 | 3.191962 |
| C | -4.562333 | 2.372537 | 1.621437 |
| H | -3.543275 | 2.761675 | 1.488229 |
| H | -5.259377 | 3.097535 | 1.161167 |
| H | -4.774728 | 2.335800 | 2.702046 |
| C | -5.987072 | 0.268016 | 1.392798 |
| H | -6.893528 | 0.830223 | 1.097215 |
| H | -6.045139 | -0.738654 | 0.949626 |
| H | -6.031433 | 0.155674 | 2.490716 |
| Charge: | 0 |
| Multiplicity: | 1 |