| Title: | Mannich_R_initial_TS280_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490376 |
| 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_R_initial_TS280_0 | |||
| C | 3.714844 | -1.771195 | -0.977914 |
| H | 5.492496 | -2.789231 | -1.587384 |
| C | 5.055034 | -1.835386 | -1.276665 |
| C | 3.961161 | 0.612304 | -0.396863 |
| C | 3.175776 | -0.516011 | -0.567091 |
| C | 2.198206 | 2.356000 | -0.304517 |
| C | 3.359232 | 1.827193 | 0.226159 |
| C | 2.082262 | 4.078622 | 1.364739 |
| C | 1.525535 | 3.479219 | 0.260432 |
| H | 1.598793 | 4.954754 | 1.808039 |
| O | 1.639928 | 1.766339 | -1.399434 |
| O | 1.852476 | -0.468434 | -0.262992 |
| P | 0.776638 | 0.382277 | -1.190821 |
| O | -0.363227 | 0.619547 | -0.204061 |
| O | 0.513562 | -0.216598 | -2.517229 |
| H | -1.659494 | -0.500180 | -0.560142 |
| H | -0.785731 | -5.783119 | 1.821392 |
| C | -1.116342 | -4.850502 | 1.356704 |
| C | -1.926810 | -2.450372 | 0.155365 |
| C | -0.529168 | -3.645646 | 1.728761 |
| C | -2.093442 | -4.870346 | 0.360624 |
| C | -2.475763 | -3.675461 | -0.241858 |
| C | -0.914860 | -2.433463 | 1.143234 |
| H | 0.256661 | -3.609665 | 2.487111 |
| H | -2.526397 | -5.815007 | 0.024185 |
| H | -3.208313 | -3.690425 | -1.053358 |
| N | -2.366743 | -1.243559 | -0.438431 |
| C | -3.644140 | -0.967207 | -0.749088 |
| H | -4.331821 | -1.813310 | -0.652134 |
| C | -3.941038 | -0.046967 | -1.869268 |
| C | -4.578996 | 1.621032 | -4.028816 |
| C | -5.159533 | -0.190777 | -2.547753 |
| C | -3.031340 | 0.930578 | -2.299886 |
| C | -3.352036 | 1.749332 | -3.377502 |
| C | -5.481409 | 0.642000 | -3.616508 |
| H | -5.861419 | -0.970885 | -2.239298 |
| H | -2.066668 | 1.059081 | -1.803290 |
| H | -2.629826 | 2.493648 | -3.718201 |
| H | -6.437451 | 0.519849 | -4.132684 |
| H | -4.824658 | 2.282176 | -4.863895 |
| O | -0.350241 | -1.314249 | 1.614061 |
| H | -0.347477 | -0.557278 | 0.968632 |
| C | 0.212895 | 3.904954 | -0.289083 |
| C | -4.617385 | 0.125195 | 0.831137 |
| C | -4.170565 | -0.800964 | 1.779405 |
| O | -3.027368 | -0.713026 | 2.371918 |
| Si | -2.285338 | 0.129180 | 3.699811 |
| C | -1.268125 | 1.555031 | 3.062659 |
| C | -1.304583 | -1.154572 | 4.624274 |
| C | -3.752322 | 0.731784 | 4.703721 |
| O | -4.867713 | -1.905122 | 1.974285 |
| C | -4.323904 | -2.935933 | 2.790870 |
| H | -0.472104 | 1.800918 | 3.788856 |
| H | -1.902589 | 2.447540 | 2.932864 |
| H | -0.786064 | 1.332044 | 2.094959 |
| H | -0.930544 | -0.731110 | 5.574206 |
| H | -0.443086 | -1.474416 | 4.016301 |
| H | -1.916385 | -2.041284 | 4.864291 |
| H | -3.406019 | 1.285687 | 5.595189 |
| H | -4.379278 | -0.106589 | 5.056732 |
| H | -4.392747 | 1.414643 | 4.117039 |
| H | -4.254738 | -2.600706 | 3.838880 |
| H | -3.330077 | -3.242082 | 2.426855 |
| H | -5.030364 | -3.772456 | 2.714921 |
| C | 2.852632 | -2.985436 | -1.009588 |
| C | 1.686338 | -3.035607 | -1.787903 |
| C | 0.894009 | -4.177836 | -1.797734 |
| C | 1.269186 | -5.266496 | -1.017698 |
| C | 2.418115 | -5.247793 | -0.234605 |
| C | 3.209389 | -4.103681 | -0.242439 |
| H | 1.382064 | -2.169527 | -2.382482 |
| H | -0.015928 | -4.227096 | -2.396678 |
| N | 0.421986 | -6.464425 | -1.007804 |
| H | 2.674871 | -6.116974 | 0.371977 |
| H | 4.110528 | -4.066982 | 0.376083 |
| C | -0.870184 | 4.076329 | 0.582516 |
| C | -2.143849 | 4.354973 | 0.102082 |
| C | -2.322014 | 4.490892 | -1.269798 |
| C | -1.254526 | 4.395246 | -2.158631 |
| C | 0.007088 | 4.088879 | -1.664679 |
| H | -0.716754 | 3.938332 | 1.654585 |
| H | -3.000013 | 4.446664 | 0.771242 |
| N | -3.673763 | 4.721837 | -1.794825 |
| H | -1.423621 | 4.546530 | -3.225373 |
| H | 0.840799 | 3.972742 | -2.358760 |
| O | -0.455639 | -6.544382 | -1.840278 |
| O | 0.642706 | -7.305366 | -0.160144 |
| O | -4.602310 | 4.635670 | -1.017741 |
| O | -3.785259 | 4.975772 | -2.974628 |
| C | 5.882326 | -0.681550 | -1.240265 |
| C | 5.333405 | 0.561071 | -0.810788 |
| C | 7.246194 | -0.741812 | -1.637578 |
| C | 8.033144 | 0.383547 | -1.633053 |
| H | 7.656223 | -1.704261 | -1.958808 |
| H | 9.079401 | 0.326493 | -1.945997 |
| C | 6.169189 | 1.712195 | -0.837595 |
| H | 5.753249 | 2.679065 | -0.545548 |
| C | 7.481244 | 1.625545 | -1.237508 |
| H | 8.102218 | 2.525642 | -1.257193 |
| C | 3.893075 | 2.414865 | 1.423676 |
| C | 3.262132 | 3.571585 | 1.969107 |
| C | 5.006013 | 1.868659 | 2.123040 |
| C | 5.491250 | 2.465244 | 3.262286 |
| H | 5.474775 | 0.955720 | 1.752120 |
| H | 6.346108 | 2.022889 | 3.781550 |
| C | 3.797047 | 4.175493 | 3.140382 |
| C | 4.892080 | 3.641292 | 3.772794 |
| H | 3.310092 | 5.072226 | 3.536083 |
| H | 5.293161 | 4.111450 | 4.674999 |
| C | -6.088932 | 0.114593 | 0.488698 |
| H | -6.682661 | 0.543263 | 1.317823 |
| H | -6.278381 | 0.731690 | -0.403553 |
| H | -6.469057 | -0.903122 | 0.302764 |
| C | -3.916789 | 1.462921 | 0.799574 |
| H | -4.128706 | 2.056251 | 1.709744 |
| H | -2.822092 | 1.355429 | 0.707522 |
| H | -4.269012 | 2.059982 | -0.056737 |
| Charge: | 0 |
| Multiplicity: | 1 |