| Title: | Mannich_S_initial_TS422_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490102 |
| 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_TS422_0 | |||
| C | -3.227923 | 2.683614 | 0.956793 |
| H | -4.177437 | 4.589500 | 0.743434 |
| C | -4.269253 | 3.507527 | 0.605505 |
| C | -4.528422 | 0.713589 | 0.228722 |
| C | -3.386233 | 1.275655 | 0.773731 |
| C | -3.508465 | -1.413591 | -0.516793 |
| C | -4.573493 | -0.772444 | 0.096783 |
| C | -4.406289 | -3.591763 | -0.024151 |
| C | -3.376923 | -2.835196 | -0.530318 |
| H | -4.333542 | -4.683894 | -0.037911 |
| O | -2.518546 | -0.677069 | -1.084590 |
| O | -2.344177 | 0.471684 | 1.110584 |
| P | -1.334307 | -0.022665 | -0.117928 |
| O | -0.441803 | -1.065223 | 0.451019 |
| O | -0.864088 | 1.181713 | -0.884112 |
| H | 3.440153 | 2.884022 | -0.736607 |
| H | 0.752191 | 2.293842 | -5.880645 |
| C | 1.371693 | 2.314687 | -4.979517 |
| C | 2.929565 | 2.330049 | -2.679794 |
| C | 0.773391 | 2.542617 | -3.742474 |
| C | 2.750920 | 2.120217 | -5.077589 |
| C | 3.529493 | 2.132481 | -3.922472 |
| C | 1.547034 | 2.566825 | -2.577512 |
| H | -0.306752 | 2.681289 | -3.649418 |
| H | 3.221107 | 1.961099 | -6.051231 |
| H | 4.611306 | 1.979887 | -3.979790 |
| N | 3.681759 | 2.222216 | -1.477898 |
| C | 4.437387 | 1.163171 | -1.192788 |
| H | 4.626097 | 0.491062 | -2.034482 |
| C | 5.434446 | 1.168355 | -0.115857 |
| C | 7.343537 | 1.019988 | 1.930497 |
| C | 6.498285 | 0.256029 | -0.195708 |
| C | 5.351679 | 2.022021 | 0.993293 |
| C | 6.295972 | 1.937927 | 2.012596 |
| C | 7.447835 | 0.184438 | 0.817754 |
| H | 6.573558 | -0.408650 | -1.061273 |
| H | 4.556371 | 2.764726 | 1.085261 |
| H | 6.205803 | 2.602771 | 2.875676 |
| H | 8.272592 | -0.529362 | 0.740127 |
| H | 8.085489 | 0.960877 | 2.731953 |
| O | 1.035413 | 2.769479 | -1.362027 |
| H | 0.211274 | 2.198835 | -1.179050 |
| C | -2.067525 | -3.430893 | -0.905470 |
| C | 2.859086 | -0.352985 | -0.408706 |
| C | 3.818893 | -1.293584 | -0.089322 |
| O | 4.357892 | -1.452378 | 1.092926 |
| Si | 3.639686 | -2.037614 | 2.562645 |
| C | 4.946694 | -3.216644 | 3.196470 |
| C | 2.061453 | -2.903949 | 2.079329 |
| C | 3.431518 | -0.605176 | 3.745919 |
| O | 4.320275 | -2.040263 | -1.068276 |
| C | 5.145520 | -3.152733 | -0.761186 |
| H | 5.908163 | -2.691765 | 3.338618 |
| H | 5.110005 | -4.048268 | 2.488937 |
| H | 4.650238 | -3.651047 | 4.168116 |
| H | 1.312665 | -2.238743 | 1.607482 |
| H | 1.591410 | -3.357397 | 2.971632 |
| H | 2.286011 | -3.721966 | 1.370603 |
| H | 2.515071 | -0.026290 | 3.548247 |
| H | 3.382712 | -0.980660 | 4.784371 |
| H | 4.292383 | 0.083471 | 3.673230 |
| H | 6.012775 | -2.849693 | -0.153171 |
| H | 5.472211 | -3.549773 | -1.731209 |
| H | 4.563773 | -3.931378 | -0.241298 |
| C | -1.891349 | 3.181079 | 1.373483 |
| C | -1.228572 | 4.122287 | 0.576222 |
| C | 0.123596 | 4.386110 | 0.758587 |
| C | 0.799392 | 3.712556 | 1.769727 |
| C | 0.141702 | 2.861909 | 2.657495 |
| C | -1.205217 | 2.604733 | 2.455586 |
| H | -1.750397 | 4.572091 | -0.272003 |
| H | 0.668286 | 5.040701 | 0.080106 |
| N | 2.252345 | 3.795615 | 1.833371 |
| H | 0.700437 | 2.369759 | 3.454446 |
| H | -1.715984 | 1.890228 | 3.102120 |
| C | -1.417277 | -4.238092 | 0.037572 |
| C | -0.113577 | -4.668863 | -0.164709 |
| C | 0.538353 | -4.286972 | -1.332258 |
| C | -0.101736 | -3.543347 | -2.321703 |
| C | -1.404539 | -3.116360 | -2.100507 |
| H | -1.919727 | -4.472419 | 0.979296 |
| H | 0.411854 | -5.258015 | 0.586785 |
| N | 1.952422 | -4.628473 | -1.497958 |
| H | 0.436835 | -3.276560 | -3.231725 |
| H | -1.899916 | -2.493161 | -2.846769 |
| O | 2.815247 | 3.354921 | 2.813094 |
| O | 2.841847 | 4.267881 | 0.873252 |
| O | 2.505337 | -4.304977 | -2.525977 |
| O | 2.508279 | -5.206511 | -0.579497 |
| C | -5.456200 | 2.990230 | 0.020697 |
| C | -5.578017 | 1.587425 | -0.208311 |
| C | -6.506634 | 3.857357 | -0.388390 |
| C | -7.618195 | 3.368325 | -1.029209 |
| H | -6.406053 | 4.929670 | -0.193599 |
| H | -8.416808 | 4.045992 | -1.343757 |
| C | -6.727440 | 1.118220 | -0.903736 |
| C | -7.719146 | 1.982864 | -1.301001 |
| H | -6.813482 | 0.053310 | -1.129847 |
| H | -8.590955 | 1.597435 | -1.837309 |
| C | -5.606783 | -1.570527 | 0.693796 |
| C | -5.543725 | -2.990511 | 0.574954 |
| C | -6.680924 | -1.012671 | 1.443915 |
| C | -7.663212 | -1.809621 | 1.981510 |
| H | -6.719934 | 0.066630 | 1.600188 |
| H | -8.476387 | -1.353439 | 2.553305 |
| C | -6.583036 | -3.787927 | 1.128812 |
| C | -7.627646 | -3.213974 | 1.809854 |
| H | -6.526150 | -4.874817 | 1.013488 |
| H | -8.419402 | -3.837016 | 2.235144 |
| C | 2.029524 | -0.607245 | -1.647825 |
| H | 1.320716 | 0.211677 | -1.811861 |
| H | 2.634480 | -0.756577 | -2.556881 |
| H | 1.413604 | -1.508895 | -1.489316 |
| C | 2.272895 | 0.501458 | 0.678157 |
| H | 1.432573 | -0.011358 | 1.176004 |
| H | 3.026155 | 0.792951 | 1.427873 |
| H | 1.842039 | 1.410455 | 0.228105 |
| Charge: | 0 |
| Multiplicity: | 1 |