| Title: | Mannich_S_second_TS5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490140 |
| 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_TS5 | |||
| C | -2.644446 | 2.888612 | -0.477159 |
| H | -3.085705 | 4.254992 | -2.060265 |
| C | -3.366714 | 3.321809 | -1.562434 |
| C | -4.057947 | 0.867267 | -0.343650 |
| C | -3.050401 | 1.673309 | 0.153333 |
| C | -3.190042 | -1.326030 | 0.407739 |
| C | -4.273775 | -0.473456 | 0.276578 |
| C | -4.567746 | -3.149777 | 1.167647 |
| C | -3.323560 | -2.681019 | 0.832079 |
| H | -4.692570 | -4.190195 | 1.482555 |
| O | -1.936101 | -0.904571 | 0.076935 |
| O | -2.369949 | 1.258142 | 1.260149 |
| P | -1.141097 | 0.181474 | 1.051004 |
| O | -0.767016 | -0.352943 | 2.382029 |
| O | -0.108240 | 0.784941 | 0.126948 |
| H | 1.520388 | 1.273787 | 0.064341 |
| H | 3.687955 | 1.884140 | -5.378349 |
| C | 3.448221 | 1.769330 | -4.317561 |
| C | 2.804363 | 1.441094 | -1.597250 |
| C | 2.167195 | 1.395043 | -3.934700 |
| C | 4.409444 | 2.028132 | -3.339557 |
| C | 4.074961 | 1.875835 | -1.999634 |
| C | 1.809873 | 1.239527 | -2.585958 |
| H | 1.382655 | 1.213241 | -4.673657 |
| H | 5.410857 | 2.370228 | -3.613025 |
| H | 4.816176 | 2.133439 | -1.240927 |
| N | 2.512465 | 1.260550 | -0.223930 |
| C | 3.428685 | 1.000635 | 0.723672 |
| H | 4.460796 | 1.035044 | 0.372010 |
| C | 3.237476 | 1.502636 | 2.098697 |
| C | 2.975147 | 2.529373 | 4.690352 |
| C | 4.354621 | 2.002353 | 2.781955 |
| C | 1.986208 | 1.525923 | 2.726768 |
| C | 1.860998 | 2.027056 | 4.017809 |
| C | 4.222921 | 2.519003 | 4.068261 |
| H | 5.331502 | 2.018598 | 2.289601 |
| H | 1.104578 | 1.112975 | 2.235946 |
| H | 0.878080 | 2.015156 | 4.496373 |
| H | 5.097816 | 2.926600 | 4.581529 |
| H | 2.871230 | 2.933610 | 5.701169 |
| O | 0.536881 | 0.899001 | -2.355814 |
| H | 0.251556 | 0.842633 | -1.399758 |
| C | -2.078734 | -3.501777 | 0.838528 |
| C | 3.691848 | -1.128734 | 1.218374 |
| C | 3.098602 | -1.517597 | 0.013486 |
| O | 3.716666 | -1.556813 | -1.126108 |
| Si | 4.732859 | -2.552361 | -2.108492 |
| C | 5.359588 | -3.946591 | -1.039948 |
| C | 6.057199 | -1.386059 | -2.710344 |
| C | 3.651632 | -3.153696 | -3.505967 |
| O | 1.800660 | -1.683669 | -0.006851 |
| C | 1.120532 | -2.001100 | -1.219135 |
| H | 6.033458 | -3.586535 | -0.244505 |
| H | 5.923378 | -4.665859 | -1.661971 |
| H | 4.526065 | -4.498667 | -0.569648 |
| H | 6.683912 | -1.015703 | -1.880307 |
| H | 5.595399 | -0.512950 | -3.205359 |
| H | 6.719856 | -1.888007 | -3.438143 |
| H | 3.089117 | -2.314664 | -3.952692 |
| H | 4.270190 | -3.609290 | -4.300435 |
| H | 2.934945 | -3.918489 | -3.159641 |
| H | 1.350886 | -1.269611 | -2.004177 |
| H | 0.052193 | -1.958617 | -0.970463 |
| H | 1.397326 | -3.015005 | -1.548169 |
| C | -1.367551 | 3.530630 | -0.063519 |
| C | -0.366427 | 3.708984 | -1.029518 |
| C | 0.920804 | 4.086290 | -0.664386 |
| C | 1.191351 | 4.307530 | 0.681544 |
| C | 0.199011 | 4.223245 | 1.653654 |
| C | -1.078325 | 3.827995 | 1.275460 |
| H | -0.574246 | 3.459259 | -2.072674 |
| H | 1.720618 | 4.163726 | -1.402365 |
| N | 2.570345 | 4.590474 | 1.098343 |
| H | 0.449306 | 4.426264 | 2.695436 |
| H | -1.849752 | 3.704732 | 2.037618 |
| C | -1.112906 | -3.291852 | 1.829928 |
| C | 0.151352 | -3.855194 | 1.712626 |
| C | 0.435742 | -4.634429 | 0.596294 |
| C | -0.531112 | -4.933260 | -0.361144 |
| C | -1.794259 | -4.366937 | -0.227028 |
| H | -1.315146 | -2.597893 | 2.647090 |
| H | 0.931279 | -3.636384 | 2.441043 |
| N | 1.824792 | -5.030222 | 0.352488 |
| H | -0.274681 | -5.554540 | -1.220127 |
| H | -2.552024 | -4.543802 | -0.995057 |
| O | 2.747097 | 5.011346 | 2.220166 |
| O | 3.456938 | 4.370924 | 0.296783 |
| O | 2.101810 | -5.476707 | -0.745614 |
| O | 2.637496 | -4.849435 | 1.234806 |
| C | -4.439802 | 2.559974 | -2.095365 |
| C | -4.761506 | 1.294444 | -1.521160 |
| C | -5.149737 | 3.010103 | -3.242314 |
| C | -6.116369 | 2.229800 | -3.826507 |
| H | -4.899399 | 3.989707 | -3.660999 |
| H | -6.653215 | 2.584423 | -4.710736 |
| C | -5.739852 | 0.494583 | -2.176275 |
| C | -6.399739 | 0.950546 | -3.292642 |
| H | -5.965061 | -0.500607 | -1.789916 |
| H | -7.146682 | 0.314372 | -3.775939 |
| C | -5.553957 | -0.936126 | 0.730340 |
| C | -5.699642 | -2.288749 | 1.158141 |
| C | -6.689722 | -0.081887 | 0.799825 |
| C | -7.905611 | -0.552752 | 1.233764 |
| H | -6.583511 | 0.966236 | 0.511220 |
| H | -8.762347 | 0.125064 | 1.285052 |
| C | -6.973800 | -2.749623 | 1.588922 |
| C | -8.056230 | -1.905221 | 1.622838 |
| H | -7.073973 | -3.792293 | 1.905880 |
| H | -9.029770 | -2.270071 | 1.961888 |
| C | 2.925721 | -1.428949 | 2.486411 |
| H | 3.332067 | -0.846626 | 3.329121 |
| H | 1.851512 | -1.202837 | 2.397737 |
| H | 3.038063 | -2.501830 | 2.735135 |
| C | 5.193525 | -1.191783 | 1.343946 |
| H | 5.520096 | -2.191675 | 1.686245 |
| H | 5.712235 | -0.965171 | 0.397939 |
| H | 5.536429 | -0.467108 | 2.103800 |
| Charge: | 0 |
| Multiplicity: | 1 |