| Title: | Mannich_R_initial_TS310_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490385 |
| 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_TS310_0 | |||
| C | -3.322763 | -2.209703 | 0.945566 |
| H | -4.649071 | -3.445312 | 2.077546 |
| C | -4.445983 | -2.436017 | 1.706208 |
| C | -3.976765 | 0.143302 | 0.678483 |
| C | -3.076223 | -0.888037 | 0.461742 |
| C | -2.570256 | 2.099926 | 0.134015 |
| C | -3.777289 | 1.448473 | -0.010229 |
| C | -3.245504 | 3.899279 | -1.298482 |
| C | -2.272465 | 3.333848 | -0.509548 |
| H | -3.050923 | 4.856809 | -1.791242 |
| O | -1.591470 | 1.503821 | 0.880491 |
| O | -1.968980 | -0.691320 | -0.305612 |
| P | -0.734641 | 0.337510 | 0.101158 |
| O | -0.135682 | 0.840654 | -1.172528 |
| O | 0.174937 | -0.299403 | 1.121620 |
| H | 1.485596 | 0.279276 | -1.141646 |
| H | 5.343080 | 4.443962 | 0.089316 |
| C | 4.785167 | 3.541730 | -0.174859 |
| C | 3.297870 | 1.260146 | -0.834513 |
| C | 3.813353 | 3.061141 | 0.694680 |
| C | 5.024382 | 2.886185 | -1.383302 |
| C | 4.273755 | 1.759143 | -1.703737 |
| C | 3.050761 | 1.926747 | 0.384692 |
| H | 3.614390 | 3.563769 | 1.643996 |
| H | 5.772756 | 3.263885 | -2.084062 |
| H | 4.430462 | 1.262670 | -2.665552 |
| N | 2.518539 | 0.123846 | -1.168769 |
| C | 2.981327 | -0.969829 | -1.803755 |
| H | 3.915749 | -0.831843 | -2.355267 |
| C | 1.994413 | -1.842996 | -2.474100 |
| C | 0.126648 | -3.437175 | -3.810865 |
| C | 2.271439 | -2.331681 | -3.756705 |
| C | 0.784630 | -2.178513 | -1.858904 |
| C | -0.149336 | -2.961851 | -2.528750 |
| C | 1.341527 | -3.126538 | -4.422677 |
| H | 3.219634 | -2.079723 | -4.242565 |
| H | 0.586962 | -1.845929 | -0.838746 |
| H | -1.100449 | -3.194939 | -2.043051 |
| H | 1.563896 | -3.499956 | -5.426023 |
| H | -0.608040 | -4.054619 | -4.335242 |
| O | 2.161695 | 1.536892 | 1.304251 |
| H | 1.600811 | 0.749995 | 1.088206 |
| C | -0.942113 | 3.974542 | -0.350666 |
| C | 4.085623 | -2.335648 | -0.603677 |
| C | 3.547542 | -1.993906 | 0.647504 |
| O | 3.888211 | -0.930933 | 1.298164 |
| Si | 5.113186 | -0.405912 | 2.420959 |
| C | 4.168553 | 0.551098 | 3.705405 |
| C | 6.377328 | 0.620640 | 1.513825 |
| C | 5.873578 | -1.990149 | 3.072775 |
| O | 2.575945 | -2.715858 | 1.151916 |
| C | 2.012707 | -2.361086 | 2.418697 |
| H | 4.857514 | 1.109747 | 4.363378 |
| H | 3.555618 | -0.115057 | 4.336838 |
| H | 3.486250 | 1.264182 | 3.210402 |
| H | 7.107906 | -0.006411 | 0.975630 |
| H | 6.934503 | 1.235784 | 2.244108 |
| H | 5.906340 | 1.311353 | 0.794163 |
| H | 6.680610 | -1.751316 | 3.789191 |
| H | 6.321630 | -2.585687 | 2.257327 |
| H | 5.140769 | -2.625971 | 3.599722 |
| H | 2.796931 | -2.339905 | 3.191407 |
| H | 1.300547 | -3.163121 | 2.649959 |
| H | 1.486132 | -1.399597 | 2.340682 |
| C | -2.423567 | -3.337956 | 0.585548 |
| C | -1.050864 | -3.296117 | 0.865826 |
| C | -0.225104 | -4.356237 | 0.510869 |
| C | -0.778836 | -5.461591 | -0.124328 |
| C | -2.138660 | -5.543017 | -0.402711 |
| C | -2.954569 | -4.474446 | -0.043293 |
| H | -0.623122 | -2.402987 | 1.329662 |
| H | 0.851125 | -4.323682 | 0.683592 |
| N | 0.107454 | -6.557534 | -0.544325 |
| H | -2.537096 | -6.423621 | -0.907866 |
| H | -4.022148 | -4.509319 | -0.276927 |
| C | -0.214024 | 4.356543 | -1.485384 |
| C | 1.006208 | 5.011005 | -1.364126 |
| C | 1.495235 | 5.277421 | -0.089760 |
| C | 0.811370 | 4.883903 | 1.056565 |
| C | -0.404413 | 4.226788 | 0.918847 |
| H | -0.603279 | 4.115026 | -2.477372 |
| H | 1.585113 | 5.309187 | -2.238497 |
| N | 2.771074 | 5.988942 | 0.048612 |
| H | 1.232602 | 5.097563 | 2.039025 |
| H | -0.948401 | 3.909337 | 1.810587 |
| O | 1.294878 | -6.436168 | -0.327058 |
| O | -0.400166 | -7.516026 | -1.084013 |
| O | 3.334394 | 6.344419 | -0.963887 |
| O | 3.196258 | 6.176789 | 1.170721 |
| C | -5.327780 | -1.385204 | 2.065241 |
| C | -5.087081 | -0.076559 | 1.559735 |
| C | -6.436918 | -1.612420 | 2.925585 |
| C | -7.265993 | -0.581294 | 3.291923 |
| H | -6.612372 | -2.626078 | 3.298945 |
| H | -8.114002 | -0.764437 | 3.957629 |
| C | -5.952971 | 0.973976 | 1.975154 |
| H | -5.763204 | 1.991053 | 1.625827 |
| C | -7.010812 | 0.727879 | 2.817054 |
| H | -7.657978 | 1.552771 | 3.128207 |
| C | -4.766657 | 2.012444 | -0.884594 |
| C | -4.497425 | 3.264010 | -1.510460 |
| C | -5.991584 | 1.357445 | -1.193232 |
| C | -6.911314 | 1.934817 | -2.035977 |
| H | -6.198174 | 0.376812 | -0.760799 |
| H | -7.843870 | 1.409327 | -2.260370 |
| C | -5.474208 | 3.842463 | -2.366620 |
| C | -6.659584 | 3.198208 | -2.621488 |
| H | -5.257516 | 4.809987 | -2.829772 |
| H | -7.401829 | 3.649954 | -3.285454 |
| C | 3.811624 | -3.734327 | -1.110922 |
| H | 4.455807 | -4.468787 | -0.591064 |
| H | 2.766820 | -4.045623 | -0.968441 |
| H | 4.036179 | -3.801513 | -2.188130 |
| C | 5.478890 | -1.813695 | -0.897712 |
| H | 5.718923 | -1.969703 | -1.964513 |
| H | 5.579804 | -0.737607 | -0.687868 |
| H | 6.249198 | -2.358329 | -0.318812 |
| Charge: | 0 |
| Multiplicity: | 1 |