| Title: | Mannich_R_initial_TS163_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490321 |
| 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_TS163_0 | |||
| C | 3.072693 | -2.955218 | 0.603278 |
| H | 3.692400 | -4.799066 | -0.285975 |
| C | 3.887634 | -3.726364 | -0.191203 |
| C | 4.345215 | -0.941369 | -0.040535 |
| C | 3.374017 | -1.565639 | 0.726385 |
| C | 3.254990 | 1.250848 | -0.269878 |
| C | 4.423217 | 0.550206 | -0.032797 |
| C | 4.350707 | 3.381041 | -0.159015 |
| C | 3.188736 | 2.672224 | -0.337955 |
| H | 4.336317 | 4.474113 | -0.211870 |
| O | 2.077020 | 0.568699 | -0.363038 |
| O | 2.633714 | -0.837501 | 1.607552 |
| P | 1.425616 | 0.162086 | 1.106186 |
| O | 1.338830 | 1.306997 | 2.041077 |
| O | 0.187425 | -0.637498 | 0.741473 |
| H | -1.098594 | 0.323107 | 0.101819 |
| H | -2.171057 | -0.921079 | -5.537334 |
| C | -2.122954 | -0.611599 | -4.489498 |
| C | -1.986705 | 0.145982 | -1.792166 |
| C | -1.356487 | -1.342450 | -3.591080 |
| C | -2.804042 | 0.528227 | -4.057117 |
| C | -2.715955 | 0.902888 | -2.720860 |
| C | -1.259915 | -0.986529 | -2.235398 |
| H | -0.800157 | -2.227762 | -3.909068 |
| H | -3.378089 | 1.139547 | -4.757947 |
| H | -3.177991 | 1.836350 | -2.387444 |
| N | -1.952419 | 0.555065 | -0.438223 |
| C | -2.989116 | 1.107767 | 0.193594 |
| H | -3.876326 | 1.259691 | -0.422893 |
| C | -2.824302 | 2.085639 | 1.277704 |
| C | -2.572678 | 4.075855 | 3.229798 |
| C | -3.863906 | 3.003543 | 1.497540 |
| C | -1.655048 | 2.181059 | 2.041287 |
| C | -1.535956 | 3.168083 | 3.015121 |
| C | -3.736729 | 3.996345 | 2.462777 |
| H | -4.764010 | 2.960449 | 0.877886 |
| H | -0.802516 | 1.516551 | 1.893447 |
| H | -0.607038 | 3.223532 | 3.588587 |
| H | -4.541716 | 4.721650 | 2.605069 |
| H | -2.470695 | 4.859462 | 3.986131 |
| O | -0.539363 | -1.787523 | -1.453840 |
| H | -0.259852 | -1.399729 | -0.573367 |
| C | 1.851764 | 3.299425 | -0.515835 |
| C | -3.968057 | -0.510519 | 1.494650 |
| C | -4.152820 | -1.328287 | 0.389224 |
| O | -5.234990 | -1.368482 | -0.338018 |
| Si | -6.384408 | -0.752825 | -1.442393 |
| C | -6.336697 | 1.117814 | -1.502896 |
| C | -8.011846 | -1.372379 | -0.771429 |
| C | -5.965049 | -1.477137 | -3.110806 |
| O | -3.171990 | -2.134030 | 0.038285 |
| C | -3.339141 | -3.014983 | -1.061773 |
| H | -6.445434 | 1.585850 | -0.509898 |
| H | -7.184918 | 1.464421 | -2.122317 |
| H | -5.416577 | 1.499697 | -1.975062 |
| H | -8.847957 | -1.077671 | -1.430638 |
| H | -8.208345 | -0.960385 | 0.233952 |
| H | -8.012300 | -2.473442 | -0.691965 |
| H | -6.716319 | -1.168199 | -3.860592 |
| H | -5.953042 | -2.580620 | -3.079939 |
| H | -4.976952 | -1.126004 | -3.459586 |
| H | -3.547260 | -2.450337 | -1.983676 |
| H | -4.146407 | -3.734097 | -0.852453 |
| H | -2.378673 | -3.529761 | -1.165135 |
| C | 1.788257 | -3.473590 | 1.146192 |
| C | 0.930335 | -4.141976 | 0.260787 |
| C | -0.355630 | -4.500935 | 0.641150 |
| C | -0.788168 | -4.175770 | 1.920741 |
| C | 0.053246 | -3.557667 | 2.841875 |
| C | 1.342215 | -3.216252 | 2.451523 |
| H | 1.251679 | -4.321718 | -0.767670 |
| H | -1.032348 | -5.001808 | -0.050522 |
| N | -2.176676 | -4.468083 | 2.293657 |
| H | -0.314744 | -3.329358 | 3.842579 |
| H | 1.997215 | -2.704385 | 3.157527 |
| C | 1.378368 | 4.234370 | 0.413097 |
| C | 0.080890 | 4.729530 | 0.330013 |
| C | -0.749604 | 4.260490 | -0.682304 |
| C | -0.302478 | 3.351954 | -1.637210 |
| C | 1.002277 | 2.886130 | -1.553963 |
| H | 2.017983 | 4.531812 | 1.247402 |
| H | -0.309297 | 5.433545 | 1.065633 |
| N | -2.144740 | 4.707470 | -0.723025 |
| H | -0.971360 | 3.008834 | -2.427089 |
| H | 1.356335 | 2.159299 | -2.287526 |
| O | -2.898570 | -4.961006 | 1.450742 |
| O | -2.531509 | -4.194999 | 3.420876 |
| O | -2.452358 | 5.673740 | -0.063448 |
| O | -2.923955 | 4.074925 | -1.413947 |
| C | 4.942058 | -3.156333 | -0.949882 |
| C | 5.134733 | -1.743251 | -0.932828 |
| C | 5.750562 | -3.965245 | -1.795417 |
| C | 6.687647 | -3.402557 | -2.625642 |
| H | 5.599634 | -5.049137 | -1.782472 |
| H | 7.301378 | -4.033318 | -3.274758 |
| C | 6.083059 | -1.190300 | -1.839644 |
| H | 6.206925 | -0.107480 | -1.890834 |
| C | 6.839302 | -1.995817 | -2.657185 |
| H | 7.560651 | -1.543237 | -3.343513 |
| C | 5.618445 | 1.300078 | 0.223331 |
| C | 5.577984 | 2.723536 | 0.131235 |
| C | 6.839592 | 0.684297 | 0.614061 |
| C | 7.966451 | 1.433670 | 0.854497 |
| H | 6.872837 | -0.401061 | 0.732065 |
| H | 8.892460 | 0.937700 | 1.158864 |
| C | 6.764796 | 3.469009 | 0.371290 |
| C | 7.935937 | 2.842109 | 0.719715 |
| H | 6.724450 | 4.559278 | 0.285405 |
| H | 8.840073 | 3.427818 | 0.907780 |
| C | -2.824494 | -0.848702 | 2.421176 |
| H | -1.877094 | -1.018057 | 1.882196 |
| H | -2.666180 | -0.032280 | 3.144657 |
| H | -3.049845 | -1.765160 | 2.998681 |
| C | -5.182804 | 0.121675 | 2.124377 |
| H | -4.887500 | 0.963529 | 2.771532 |
| H | -5.905155 | 0.503552 | 1.385418 |
| H | -5.712149 | -0.612717 | 2.761628 |
| Charge: | 0 |
| Multiplicity: | 1 |