| Title: | Mannich_R_initial_TS275_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490371 |
| 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_TS275_0 | |||
| C | 4.008516 | -0.863053 | -0.679004 |
| H | 4.789094 | -1.307997 | -2.616973 |
| C | 4.358520 | -0.540206 | -1.967265 |
| C | 3.244424 | 1.447435 | -0.306476 |
| C | 3.454082 | 0.158227 | 0.144761 |
| C | 1.324578 | 2.108562 | 1.094373 |
| C | 2.563640 | 2.435289 | 0.574721 |
| C | 0.974336 | 4.344838 | 1.910483 |
| C | 0.488230 | 3.072930 | 1.726488 |
| H | 0.343352 | 5.102044 | 2.386268 |
| O | 0.823872 | 0.862190 | 0.922046 |
| O | 3.065411 | -0.175546 | 1.411534 |
| P | 1.467799 | -0.487996 | 1.664929 |
| O | 1.189034 | -0.525103 | 3.115072 |
| O | 0.997731 | -1.580585 | 0.711861 |
| H | -0.614166 | -1.074449 | 0.205664 |
| H | -0.040596 | 2.883664 | -4.005098 |
| C | -0.339719 | 2.163890 | -3.238272 |
| C | -1.063821 | 0.316624 | -1.266905 |
| C | 0.472446 | 1.064398 | -2.976798 |
| C | -1.512747 | 2.355237 | -2.508030 |
| C | -1.858531 | 1.436459 | -1.517897 |
| C | 0.135348 | 0.127382 | -1.994462 |
| H | 1.401708 | 0.903642 | -3.529400 |
| H | -2.142898 | 3.231774 | -2.681464 |
| H | -2.742309 | 1.614542 | -0.900362 |
| N | -1.412024 | -0.619671 | -0.268778 |
| C | -2.647151 | -0.946921 | 0.105041 |
| H | -3.448796 | -0.314715 | -0.280081 |
| C | -2.892004 | -1.522473 | 1.440073 |
| C | -3.427174 | -2.460758 | 4.023146 |
| C | -4.170940 | -1.386409 | 1.998605 |
| C | -1.879576 | -2.138920 | 2.190564 |
| C | -2.150261 | -2.597569 | 3.476521 |
| C | -4.440872 | -1.854545 | 3.280728 |
| H | -4.957638 | -0.877164 | 1.434904 |
| H | -0.865879 | -2.250611 | 1.796803 |
| H | -1.343243 | -3.049533 | 4.058387 |
| H | -5.435607 | -1.715058 | 3.709781 |
| H | -3.630101 | -2.815535 | 5.037465 |
| O | 0.925975 | -0.942151 | -1.842179 |
| H | 0.992250 | -1.263598 | -0.896749 |
| C | -0.910734 | 2.704474 | 2.069725 |
| C | -3.295400 | -2.699218 | -1.113282 |
| C | -3.198242 | -1.980106 | -2.302908 |
| O | -4.124948 | -1.237102 | -2.828141 |
| Si | -5.507274 | -0.220918 | -2.852510 |
| C | -5.828479 | 0.574732 | -1.192064 |
| C | -6.920657 | -1.325679 | -3.367778 |
| C | -5.063883 | 1.058382 | -4.135878 |
| O | -2.057865 | -2.020742 | -2.955222 |
| C | -1.864833 | -1.211010 | -4.105833 |
| H | -6.092800 | -0.146627 | -0.401760 |
| H | -6.696307 | 1.251705 | -1.301375 |
| H | -4.994614 | 1.195054 | -0.823742 |
| H | -7.850588 | -0.739984 | -3.481009 |
| H | -7.107375 | -2.114074 | -2.617866 |
| H | -6.709211 | -1.816485 | -4.333677 |
| H | -5.883184 | 1.787439 | -4.268967 |
| H | -4.863208 | 0.589600 | -5.115049 |
| H | -4.157800 | 1.612022 | -3.830293 |
| H | -0.815319 | -1.357593 | -4.388910 |
| H | -2.043275 | -0.149255 | -3.873286 |
| H | -2.534007 | -1.539829 | -4.918096 |
| C | 4.112187 | -2.259645 | -0.187074 |
| C | 3.559305 | -3.294121 | -0.954404 |
| C | 3.634779 | -4.615723 | -0.530461 |
| C | 4.268675 | -4.892664 | 0.675785 |
| C | 4.820464 | -3.887855 | 1.465106 |
| C | 4.735763 | -2.571054 | 1.029081 |
| H | 3.031915 | -3.049299 | -1.880151 |
| H | 3.200539 | -5.429860 | -1.111527 |
| N | 4.349832 | -6.288851 | 1.134555 |
| H | 5.304531 | -4.146591 | 2.407389 |
| H | 5.154844 | -1.771950 | 1.643628 |
| C | -1.198387 | 1.657066 | 2.957761 |
| C | -2.517123 | 1.321826 | 3.244510 |
| C | -3.541017 | 2.011176 | 2.600571 |
| C | -3.287537 | 3.044084 | 1.703797 |
| C | -1.965152 | 3.397330 | 1.458470 |
| H | -0.384773 | 1.081486 | 3.410369 |
| H | -2.754182 | 0.512290 | 3.937568 |
| N | -4.930585 | 1.627132 | 2.853330 |
| H | -4.117257 | 3.557393 | 1.214880 |
| H | -1.739727 | 4.202659 | 0.754141 |
| O | 3.849866 | -7.141232 | 0.431820 |
| O | 4.912761 | -6.503845 | 2.185903 |
| O | -5.192697 | 1.109840 | 3.915685 |
| O | -5.741295 | 1.840006 | 1.970329 |
| C | 4.133959 | 0.755166 | -2.497694 |
| C | 3.552000 | 1.760186 | -1.673611 |
| C | 4.420046 | 1.044135 | -3.860394 |
| C | 4.117248 | 2.269592 | -4.401307 |
| H | 4.875644 | 0.262700 | -4.476358 |
| H | 4.336330 | 2.479119 | -5.452104 |
| C | 3.231846 | 3.012025 | -2.270605 |
| H | 2.738901 | 3.780051 | -1.673214 |
| C | 3.506677 | 3.259098 | -3.594364 |
| H | 3.243899 | 4.227817 | -4.029104 |
| C | 3.106215 | 3.730965 | 0.856265 |
| C | 2.297452 | 4.692892 | 1.527711 |
| C | 4.436354 | 4.092340 | 0.505010 |
| C | 4.926637 | 5.344757 | 0.787425 |
| H | 5.073722 | 3.353976 | 0.012627 |
| H | 5.955392 | 5.598374 | 0.516388 |
| C | 2.829709 | 5.983323 | 1.797663 |
| C | 4.114084 | 6.306812 | 1.434398 |
| H | 2.197520 | 6.714706 | 2.310670 |
| H | 4.514918 | 7.300658 | 1.652339 |
| C | -2.169294 | -3.658340 | -0.811782 |
| H | -2.180468 | -4.526484 | -1.496856 |
| H | -1.184958 | -3.171797 | -0.918313 |
| H | -2.260338 | -4.040978 | 0.218006 |
| C | -4.672267 | -3.081223 | -0.627399 |
| H | -4.624115 | -3.456744 | 0.406876 |
| H | -5.383794 | -2.240340 | -0.635085 |
| H | -5.100470 | -3.888142 | -1.252819 |
| Charge: | 0 |
| Multiplicity: | 1 |