| Title: | Mannich_R_initial_TS345_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490392 |
| 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_TS345_0 | |||
| C | 3.634551 | 2.355211 | 0.696711 |
| H | 4.722746 | 3.640252 | 2.013139 |
| C | 4.670831 | 2.649825 | 1.550459 |
| C | 4.561276 | 0.099819 | 0.351010 |
| C | 3.603986 | 1.065514 | 0.096576 |
| C | 3.198572 | -1.901600 | -0.100812 |
| C | 4.397550 | -1.238420 | -0.282977 |
| C | 3.911936 | -3.777850 | -1.424981 |
| C | 2.934144 | -3.181678 | -0.666020 |
| H | 3.734167 | -4.765918 | -1.860879 |
| O | 2.203776 | -1.309571 | 0.620618 |
| O | 2.558885 | 0.767764 | -0.727094 |
| P | 1.314664 | -0.117978 | -0.099619 |
| O | 0.534863 | -0.647511 | -1.269600 |
| O | 0.610149 | 0.620577 | 0.996780 |
| H | -0.997545 | 0.903096 | 0.372680 |
| H | -2.094830 | 5.430859 | -3.230255 |
| C | -2.047554 | 4.558604 | -2.573226 |
| C | -1.900694 | 2.316245 | -0.906049 |
| C | -1.342839 | 3.432494 | -2.972479 |
| C | -2.670774 | 4.589974 | -1.323132 |
| C | -2.575203 | 3.475938 | -0.500077 |
| C | -1.247563 | 2.291536 | -2.156704 |
| H | -0.845008 | 3.388109 | -3.944403 |
| H | -3.188387 | 5.488148 | -0.978766 |
| H | -3.026416 | 3.491407 | 0.496556 |
| N | -1.910326 | 1.182729 | -0.041563 |
| C | -3.057557 | 0.672359 | 0.441491 |
| H | -3.938213 | 1.287838 | 0.222824 |
| C | -3.078325 | 0.016548 | 1.775339 |
| C | -3.274370 | -1.283167 | 4.253986 |
| C | -4.260156 | 0.079304 | 2.525369 |
| C | -1.977570 | -0.676985 | 2.299043 |
| C | -2.083304 | -1.326333 | 3.526694 |
| C | -4.361275 | -0.565421 | 3.755913 |
| H | -5.114534 | 0.640286 | 2.137504 |
| H | -1.023019 | -0.686990 | 1.767555 |
| H | -1.217072 | -1.863050 | 3.923230 |
| H | -5.291957 | -0.503650 | 4.327086 |
| H | -3.348900 | -1.795201 | 5.217521 |
| O | -0.603944 | 1.245164 | -2.675544 |
| H | -0.281970 | 0.534593 | -2.048991 |
| C | 1.599479 | -3.794468 | -0.453747 |
| C | -3.654743 | -0.838581 | -0.843182 |
| C | -4.957499 | -0.992854 | -0.328336 |
| O | -5.857127 | -0.108689 | -0.666843 |
| Si | -7.567490 | -0.074998 | -0.344355 |
| C | -8.116491 | 1.369737 | -1.386562 |
| C | -7.850313 | 0.230459 | 1.478242 |
| C | -8.294618 | -1.694115 | -0.928515 |
| O | -5.425206 | -1.827102 | 0.571749 |
| C | -4.801231 | -3.017504 | 1.049599 |
| H | -7.901037 | 1.193597 | -2.454739 |
| H | -7.597009 | 2.296122 | -1.085072 |
| H | -9.202946 | 1.539500 | -1.280636 |
| H | -8.935587 | 0.262087 | 1.686616 |
| H | -7.425046 | 1.198717 | 1.796059 |
| H | -7.406351 | -0.568275 | 2.095726 |
| H | -9.398419 | -1.644143 | -0.905425 |
| H | -7.978856 | -2.538708 | -0.293803 |
| H | -7.991842 | -1.909950 | -1.968392 |
| H | -5.583743 | -3.538657 | 1.616302 |
| H | -3.968381 | -2.773570 | 1.724160 |
| H | -4.476656 | -3.649283 | 0.211288 |
| C | 2.554245 | 3.340477 | 0.427842 |
| C | 1.828741 | 3.880440 | 1.497479 |
| C | 0.853400 | 4.846794 | 1.280955 |
| C | 0.621716 | 5.280646 | -0.019893 |
| C | 1.306047 | 4.745208 | -1.106664 |
| C | 2.260836 | 3.761312 | -0.876514 |
| H | 2.021704 | 3.520828 | 2.511102 |
| H | 0.276911 | 5.272320 | 2.102981 |
| N | -0.354639 | 6.352326 | -0.244963 |
| H | 1.086896 | 5.102259 | -2.112898 |
| H | 2.796800 | 3.321948 | -1.720574 |
| C | 0.817254 | -4.176585 | -1.550024 |
| C | -0.470698 | -4.667111 | -1.368869 |
| C | -0.965845 | -4.774417 | -0.073444 |
| C | -0.201372 | -4.434918 | 1.040536 |
| C | 1.080408 | -3.944496 | 0.841392 |
| H | 1.205803 | -4.036265 | -2.561522 |
| H | -1.102631 | -4.932843 | -2.216818 |
| N | -2.355326 | -5.182171 | 0.127849 |
| H | -0.624629 | -4.537047 | 2.040252 |
| H | 1.683478 | -3.647217 | 1.701347 |
| O | -1.105787 | 6.631674 | 0.666101 |
| O | -0.350925 | 6.901637 | -1.325645 |
| O | -3.053444 | -5.340217 | -0.854817 |
| O | -2.755051 | -5.302332 | 1.268876 |
| C | 5.671474 | 1.693388 | 1.865770 |
| C | 5.609537 | 0.393675 | 1.283912 |
| C | 6.715537 | 2.000162 | 2.781220 |
| C | 7.646415 | 1.054340 | 3.133347 |
| H | 6.757204 | 3.006321 | 3.209670 |
| H | 8.442842 | 1.300306 | 3.841259 |
| C | 6.571550 | -0.572178 | 1.693383 |
| H | 6.514280 | -1.586443 | 1.293283 |
| C | 7.562211 | -0.249953 | 2.589929 |
| H | 8.288573 | -1.010457 | 2.890418 |
| C | 5.394090 | -1.838794 | -1.120900 |
| C | 5.150880 | -3.130283 | -1.674315 |
| C | 6.608019 | -1.178803 | -1.461138 |
| C | 7.541676 | -1.784619 | -2.267321 |
| H | 6.791937 | -0.172284 | -1.079764 |
| H | 8.465481 | -1.255575 | -2.517898 |
| C | 6.141834 | -3.735951 | -2.494997 |
| C | 7.314946 | -3.083312 | -2.782874 |
| H | 5.946546 | -4.732200 | -2.903690 |
| H | 8.067822 | -3.556632 | -3.419273 |
| C | -2.570654 | -1.884762 | -0.712794 |
| H | -1.592513 | -1.414610 | -0.923906 |
| H | -2.495588 | -2.337811 | 0.283461 |
| H | -2.709808 | -2.691138 | -1.455138 |
| C | -3.609183 | -0.123665 | -2.184496 |
| H | -4.027854 | -0.772917 | -2.975644 |
| H | -4.169575 | 0.823168 | -2.187506 |
| H | -2.564511 | 0.087638 | -2.454030 |
| Charge: | 0 |
| Multiplicity: | 1 |