| Title: | Mannich_S_initial_TS424_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490103 |
| 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_TS424_0 | |||
| C | 3.964149 | -2.208485 | -0.315960 |
| H | 5.465378 | -3.455243 | -1.186461 |
| C | 5.163614 | -2.430556 | -0.948442 |
| C | 4.400986 | 0.215699 | -0.338172 |
| C | 3.606839 | -0.865362 | -0.000447 |
| C | 2.661065 | 1.968553 | -0.468629 |
| C | 3.917479 | 1.590371 | -0.026189 |
| C | 2.947579 | 4.212486 | 0.352684 |
| C | 2.151543 | 3.291596 | -0.289772 |
| H | 2.597474 | 5.241885 | 0.475872 |
| O | 1.879767 | 1.065194 | -1.117061 |
| O | 2.415111 | -0.646463 | 0.624573 |
| P | 1.129913 | -0.165557 | -0.301083 |
| O | 0.079068 | 0.319782 | 0.642597 |
| O | 0.823898 | -1.185665 | -1.366412 |
| H | -1.417122 | -1.106457 | 1.089847 |
| H | -3.729233 | -4.960144 | -2.502843 |
| C | -3.480658 | -4.209912 | -1.747465 |
| C | -2.838485 | -2.296129 | 0.186995 |
| C | -2.147951 | -3.980412 | -1.411653 |
| C | -4.492952 | -3.501595 | -1.099994 |
| C | -4.173798 | -2.549874 | -0.132967 |
| C | -1.812619 | -3.036749 | -0.438565 |
| H | -1.340910 | -4.555002 | -1.872641 |
| H | -5.542188 | -3.692877 | -1.341652 |
| H | -4.978420 | -1.983501 | 0.338787 |
| N | -2.419339 | -1.338480 | 1.130406 |
| C | -3.211279 | -0.680229 | 1.976710 |
| H | -4.240029 | -1.045797 | 2.024605 |
| C | -2.678927 | -0.171839 | 3.253545 |
| C | -1.766393 | 0.727857 | 5.743681 |
| C | -3.557381 | -0.074915 | 4.342572 |
| C | -1.330363 | 0.179599 | 3.424502 |
| C | -0.885428 | 0.626183 | 4.665203 |
| C | -3.105329 | 0.373997 | 5.581209 |
| H | -4.603603 | -0.373345 | 4.225199 |
| H | -0.631113 | 0.145053 | 2.581462 |
| H | 0.165345 | 0.903025 | 4.786791 |
| H | -3.799548 | 0.438234 | 6.423556 |
| H | -1.406963 | 1.079419 | 6.715099 |
| O | -0.552997 | -2.844205 | -0.024574 |
| H | 0.019641 | -2.325409 | -0.683608 |
| C | 0.773629 | 3.621840 | -0.730597 |
| C | -3.915267 | 1.296455 | 1.126600 |
| C | -3.851402 | 0.835747 | -0.190885 |
| O | -4.868702 | 0.336189 | -0.834647 |
| Si | -6.245328 | 0.745129 | -1.787003 |
| C | -5.706502 | 0.689159 | -3.572551 |
| C | -6.880828 | 2.424486 | -1.283095 |
| C | -7.436193 | -0.636592 | -1.380741 |
| O | -2.674639 | 0.761253 | -0.757815 |
| C | -2.483087 | 0.119879 | -2.013502 |
| H | -6.582827 | 0.789649 | -4.238663 |
| H | -5.210142 | -0.268769 | -3.807407 |
| H | -5.011911 | 1.515758 | -3.798827 |
| H | -7.324778 | 2.413560 | -0.273649 |
| H | -7.665124 | 2.744010 | -1.994067 |
| H | -6.078843 | 3.182506 | -1.313259 |
| H | -6.996380 | -1.616962 | -1.634496 |
| H | -7.693705 | -0.641844 | -0.306880 |
| H | -8.375165 | -0.527247 | -1.952597 |
| H | -2.792124 | 0.798864 | -2.824080 |
| H | -3.058590 | -0.817297 | -2.064338 |
| H | -1.407501 | -0.100986 | -2.067576 |
| C | 3.018471 | -3.319887 | -0.036633 |
| C | 2.619525 | -4.155682 | -1.088199 |
| C | 1.697280 | -5.173459 | -0.879105 |
| C | 1.182498 | -5.352633 | 0.398909 |
| C | 1.574456 | -4.556321 | 1.468497 |
| C | 2.490086 | -3.536322 | 1.242851 |
| H | 3.006969 | -3.973452 | -2.093716 |
| H | 1.357141 | -5.812725 | -1.694471 |
| N | 0.152107 | -6.377388 | 0.611117 |
| H | 1.138293 | -4.723680 | 2.453384 |
| H | 2.784306 | -2.883017 | 2.066752 |
| C | -0.052790 | 4.404018 | 0.089805 |
| C | -1.387707 | 4.615975 | -0.228413 |
| C | -1.903925 | 4.009104 | -1.368659 |
| C | -1.091386 | 3.303206 | -2.251295 |
| C | 0.246672 | 3.128151 | -1.936767 |
| H | 0.337957 | 4.803042 | 1.029022 |
| H | -2.040796 | 5.191770 | 0.427521 |
| N | -3.345640 | 4.022886 | -1.591873 |
| H | -1.515207 | 2.877971 | -3.160976 |
| H | 0.881739 | 2.559223 | -2.614742 |
| O | -0.205177 | -6.592941 | 1.748555 |
| O | -0.284676 | -6.947314 | -0.367882 |
| O | -3.786166 | 3.334016 | -2.495115 |
| O | -4.038433 | 4.684632 | -0.846820 |
| C | 6.012447 | -1.360706 | -1.334584 |
| C | 5.618089 | -0.018453 | -1.063092 |
| C | 7.227702 | -1.607300 | -2.030589 |
| C | 8.010444 | -0.570279 | -2.474005 |
| H | 7.521991 | -2.644572 | -2.218010 |
| H | 8.940785 | -0.771177 | -3.012512 |
| C | 6.434759 | 1.032990 | -1.567305 |
| C | 7.597096 | 0.764505 | -2.250106 |
| H | 6.126761 | 2.069318 | -1.417451 |
| H | 8.204363 | 1.591252 | -2.629539 |
| C | 4.696452 | 2.530388 | 0.725435 |
| C | 4.214334 | 3.861681 | 0.884680 |
| C | 5.927289 | 2.182103 | 1.349283 |
| C | 6.653869 | 3.113836 | 2.050854 |
| H | 6.290643 | 1.155191 | 1.273773 |
| H | 7.594266 | 2.820815 | 2.526112 |
| C | 4.997117 | 4.808499 | 1.601980 |
| C | 6.193608 | 4.447628 | 2.169778 |
| H | 4.620471 | 5.831058 | 1.703570 |
| H | 6.785192 | 5.181409 | 2.724222 |
| C | -2.841391 | 2.251771 | 1.586266 |
| H | -2.802403 | 2.296483 | 2.686223 |
| H | -1.844432 | 1.975115 | 1.205925 |
| H | -3.093090 | 3.267428 | 1.232749 |
| C | -5.273361 | 1.498085 | 1.747268 |
| H | -5.693766 | 2.484708 | 1.475615 |
| H | -5.998437 | 0.722928 | 1.445659 |
| H | -5.189182 | 1.482403 | 2.847535 |
| Charge: | 0 |
| Multiplicity: | 1 |