| Title: | Mannich_R_second_TS68 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490480 |
| 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_second_TS68 | |||
| C | 4.097087 | 0.747772 | 0.467745 |
| H | 5.922454 | 1.248010 | 1.468742 |
| C | 5.225893 | 0.448905 | 1.198991 |
| C | 3.567007 | -1.650529 | 0.353043 |
| C | 3.242641 | -0.332995 | 0.092337 |
| C | 1.378383 | -2.766485 | -0.020081 |
| C | 2.740126 | -2.726171 | -0.256912 |
| C | 1.137447 | -4.749806 | -1.362594 |
| C | 0.550707 | -3.794525 | -0.563856 |
| H | 0.525000 | -5.563134 | -1.763241 |
| O | 0.807951 | -1.810824 | 0.770009 |
| O | 2.077704 | -0.064758 | -0.567506 |
| P | 0.660376 | -0.237396 | 0.271145 |
| O | -0.423371 | -0.158310 | -0.781569 |
| O | 0.632537 | 0.627303 | 1.480298 |
| H | -1.563669 | 1.181230 | -1.138011 |
| H | -6.319683 | -1.318836 | -3.510182 |
| C | -5.483703 | -0.723491 | -3.133042 |
| C | -3.385714 | 0.801265 | -2.092633 |
| C | -4.664586 | -1.247659 | -2.139349 |
| C | -5.224773 | 0.543454 | -3.658152 |
| C | -4.175152 | 1.291941 | -3.137555 |
| C | -3.584562 | -0.516468 | -1.626173 |
| H | -4.861457 | -2.238133 | -1.723012 |
| H | -5.836099 | 0.948383 | -4.468619 |
| H | -3.967489 | 2.287475 | -3.540070 |
| N | -2.434829 | 1.638116 | -1.455491 |
| C | -2.665035 | 2.924937 | -1.157179 |
| H | -3.474700 | 3.394225 | -1.722511 |
| C | -1.541332 | 3.814923 | -0.805893 |
| C | 0.498450 | 5.569812 | -0.031192 |
| C | -1.597401 | 5.169262 | -1.160973 |
| C | -0.438761 | 3.345569 | -0.083257 |
| C | 0.569034 | 4.218172 | 0.307964 |
| C | -0.579801 | 6.041061 | -0.780589 |
| H | -2.446719 | 5.545366 | -1.739089 |
| H | -0.362186 | 2.299708 | 0.221262 |
| H | 1.410835 | 3.824647 | 0.884001 |
| H | -0.628976 | 7.094923 | -1.067104 |
| H | 1.288737 | 6.259413 | 0.279801 |
| O | -2.845594 | -1.074808 | -0.657799 |
| H | -1.896077 | -0.759623 | -0.646953 |
| C | -0.903683 | -3.874877 | -0.281215 |
| C | -4.015068 | 3.140336 | 0.524862 |
| C | -3.155503 | 2.515925 | 1.434862 |
| O | -3.032200 | 1.224390 | 1.491933 |
| Si | -3.624915 | 0.006799 | 2.588684 |
| C | -2.107198 | -0.955358 | 3.062477 |
| C | -4.921097 | -1.006018 | 1.721902 |
| C | -4.401297 | 0.956821 | 4.009074 |
| O | -2.358803 | 3.260489 | 2.165692 |
| C | -1.306419 | 2.688651 | 2.946888 |
| H | -2.369552 | -1.813520 | 3.706945 |
| H | -1.370190 | -0.330761 | 3.592880 |
| H | -1.613323 | -1.341642 | 2.156255 |
| H | -4.495993 | -1.433075 | 0.800001 |
| H | -5.811213 | -0.407672 | 1.462835 |
| H | -5.249756 | -1.837071 | 2.372540 |
| H | -3.680144 | 1.560911 | 4.584982 |
| H | -4.873386 | 0.244929 | 4.710610 |
| H | -5.197878 | 1.629376 | 3.641774 |
| H | -0.781090 | 1.879315 | 2.412956 |
| H | -1.716785 | 2.324497 | 3.902673 |
| H | -0.612686 | 3.517101 | 3.141742 |
| C | 3.852014 | 2.142315 | 0.019307 |
| C | 4.165139 | 3.221986 | 0.861011 |
| C | 4.065826 | 4.535272 | 0.415840 |
| C | 3.636437 | 4.767452 | -0.886172 |
| C | 3.295058 | 3.724591 | -1.740343 |
| C | 3.400283 | 2.417409 | -1.282112 |
| H | 4.484234 | 3.030993 | 1.888692 |
| H | 4.304846 | 5.377593 | 1.066044 |
| N | 3.498798 | 6.151330 | -1.357854 |
| H | 2.948645 | 3.945559 | -2.750320 |
| H | 3.136212 | 1.595683 | -1.948857 |
| C | -1.801065 | -4.121662 | -1.329496 |
| C | -3.158931 | -4.279341 | -1.087509 |
| C | -3.618330 | -4.177543 | 0.220158 |
| C | -2.755202 | -3.939802 | 1.284292 |
| C | -1.399698 | -3.783924 | 1.027019 |
| H | -1.429362 | -4.173033 | -2.355901 |
| H | -3.861870 | -4.467127 | -1.899607 |
| N | -5.055384 | -4.303095 | 0.483046 |
| H | -3.152967 | -3.879092 | 2.297770 |
| H | -0.710698 | -3.599836 | 1.853483 |
| O | 3.668027 | 7.041047 | -0.547885 |
| O | 3.214250 | 6.325482 | -2.521453 |
| O | -5.805072 | -4.310998 | -0.472066 |
| O | -5.415466 | -4.386048 | 1.638332 |
| C | 5.535679 | -0.874050 | 1.604215 |
| C | 4.698682 | -1.943719 | 1.180992 |
| C | 6.670286 | -1.152706 | 2.414978 |
| C | 6.951509 | -2.436276 | 2.813281 |
| H | 7.312223 | -0.322033 | 2.724036 |
| H | 7.822788 | -2.640275 | 3.441815 |
| C | 5.008034 | -3.260346 | 1.621625 |
| H | 4.357656 | -4.087490 | 1.328843 |
| C | 6.102822 | -3.498336 | 2.417617 |
| H | 6.318458 | -4.517047 | 2.751921 |
| C | 3.330443 | -3.682532 | -1.149563 |
| C | 2.515651 | -4.717388 | -1.687949 |
| C | 4.694589 | -3.626315 | -1.553548 |
| C | 5.219955 | -4.568285 | -2.405293 |
| H | 5.329412 | -2.816036 | -1.191022 |
| H | 6.269606 | -4.500009 | -2.704748 |
| C | 3.089712 | -5.686807 | -2.555719 |
| C | 4.415410 | -5.620417 | -2.904902 |
| H | 2.450068 | -6.482775 | -2.949213 |
| H | 4.848155 | -6.366846 | -3.576699 |
| C | -4.225972 | 4.628819 | 0.650417 |
| H | -4.560940 | 5.052523 | -0.313892 |
| H | -5.020515 | 4.845357 | 1.389620 |
| H | -3.314510 | 5.157072 | 0.964601 |
| C | -5.220045 | 2.360151 | 0.047890 |
| H | -6.048844 | 2.452046 | 0.776845 |
| H | -5.592171 | 2.756643 | -0.912231 |
| H | -5.006030 | 1.292044 | -0.096202 |
| Charge: | 0 |
| Multiplicity: | 1 |