| Title: | Mannich_R_initial_TS177_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490328 |
| 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_TS177_1 | |||
| C | -2.846566 | -2.245837 | 1.172232 |
| H | -4.370648 | -3.657321 | 1.677052 |
| C | -4.134955 | -2.606895 | 1.480580 |
| C | -3.556614 | 0.089894 | 0.874415 |
| C | -2.568419 | -0.876824 | 0.904719 |
| C | -2.155169 | 2.140892 | 0.878999 |
| C | -3.223977 | 1.443205 | 0.349290 |
| C | -2.451769 | 3.956087 | -0.662145 |
| C | -1.720534 | 3.397778 | 0.360464 |
| H | -2.162515 | 4.930742 | -1.065968 |
| O | -1.446624 | 1.579722 | 1.905028 |
| O | -1.287878 | -0.556588 | 0.586198 |
| P | -0.338093 | 0.420623 | 1.537656 |
| O | 0.631395 | 0.955800 | 0.486289 |
| O | 0.133394 | -0.226379 | 2.779159 |
| H | 0.821930 | -0.443185 | -0.631470 |
| H | -3.335514 | -0.672278 | -4.702648 |
| C | -2.475990 | -0.768877 | -4.033640 |
| C | -0.281730 | -0.987116 | -2.310039 |
| C | -2.009705 | 0.347679 | -3.350306 |
| C | -1.863897 | -2.008920 | -3.844384 |
| C | -0.782953 | -2.111006 | -2.975043 |
| C | -0.917177 | 0.263694 | -2.479617 |
| H | -2.487492 | 1.324428 | -3.463356 |
| H | -2.237405 | -2.900144 | -4.355147 |
| H | -0.331528 | -3.089093 | -2.788029 |
| N | 0.815100 | -1.102942 | -1.422788 |
| C | 1.818885 | -1.971702 | -1.516392 |
| H | 1.740098 | -2.693842 | -2.331780 |
| C | 2.554767 | -2.432182 | -0.328826 |
| C | 3.925451 | -3.440324 | 1.897356 |
| C | 3.191877 | -3.681554 | -0.387366 |
| C | 2.602043 | -1.699278 | 0.864379 |
| C | 3.278031 | -2.207151 | 1.970206 |
| C | 3.879682 | -4.179539 | 0.714279 |
| H | 3.125845 | -4.284742 | -1.297076 |
| H | 2.103572 | -0.732892 | 0.953589 |
| H | 3.274543 | -1.636291 | 2.902580 |
| H | 4.349911 | -5.164235 | 0.660343 |
| H | 4.446569 | -3.841408 | 2.770999 |
| O | -0.519697 | 1.397680 | -1.881622 |
| H | -0.077621 | 1.262027 | -1.003815 |
| C | -0.423668 | 3.986867 | 0.782597 |
| C | 3.508838 | -1.063702 | -2.741074 |
| C | 3.383854 | 0.135281 | -2.045555 |
| O | 4.002835 | 0.369642 | -0.935639 |
| Si | 4.897901 | 1.171069 | 0.298869 |
| C | 3.737400 | 1.593259 | 1.696184 |
| C | 5.665767 | 2.698235 | -0.461119 |
| C | 6.194576 | -0.083270 | 0.778254 |
| O | 2.491823 | 1.002488 | -2.478900 |
| C | 2.344220 | 2.267610 | -1.850400 |
| H | 4.177722 | 2.400107 | 2.311332 |
| H | 3.553724 | 0.729965 | 2.356789 |
| H | 2.749919 | 1.929715 | 1.335300 |
| H | 6.102122 | 2.487189 | -1.453600 |
| H | 6.481786 | 3.056307 | 0.193085 |
| H | 4.951555 | 3.533682 | -0.554971 |
| H | 5.720293 | -1.030410 | 1.090237 |
| H | 6.802923 | 0.289765 | 1.622149 |
| H | 6.875754 | -0.297989 | -0.063886 |
| H | 3.267941 | 2.858110 | -1.965585 |
| H | 2.077037 | 2.152211 | -0.790418 |
| H | 1.514493 | 2.751578 | -2.377300 |
| C | -1.750831 | -3.245923 | 1.051026 |
| C | -0.680384 | -3.253821 | 1.955772 |
| C | 0.319699 | -4.214002 | 1.851722 |
| C | 0.264784 | -5.129763 | 0.806300 |
| C | -0.763177 | -5.121657 | -0.130642 |
| C | -1.781143 | -4.183634 | 0.010447 |
| H | -0.616858 | -2.487904 | 2.733369 |
| H | 1.150619 | -4.244872 | 2.557476 |
| N | 1.329943 | -6.128214 | 0.677660 |
| H | -0.760979 | -5.846812 | -0.945894 |
| H | -2.604874 | -4.161574 | -0.708127 |
| C | 0.431510 | 4.492260 | -0.209431 |
| C | 1.712544 | 4.932435 | 0.095819 |
| C | 2.146617 | 4.853150 | 1.414276 |
| C | 1.311009 | 4.403359 | 2.432371 |
| C | 0.025830 | 3.982266 | 2.113052 |
| H | 0.104335 | 4.485923 | -1.251725 |
| H | 2.387832 | 5.302470 | -0.676731 |
| N | 3.533335 | 5.216978 | 1.727126 |
| H | 1.678907 | 4.367639 | 3.458278 |
| H | -0.624120 | 3.610802 | 2.905385 |
| O | 1.971138 | -6.400910 | 1.668852 |
| O | 1.514084 | -6.615283 | -0.419810 |
| O | 4.231982 | 5.614043 | 0.816248 |
| O | 3.909175 | 5.086218 | 2.872120 |
| C | -5.166165 | -1.635552 | 1.591571 |
| C | -4.877471 | -0.270956 | 1.299988 |
| C | -6.479977 | -1.999193 | 1.995256 |
| C | -7.465592 | -1.051912 | 2.125910 |
| H | -6.689798 | -3.051480 | 2.210344 |
| H | -8.471228 | -1.342432 | 2.442326 |
| C | -5.915665 | 0.688112 | 1.461584 |
| H | -5.700261 | 1.741984 | 1.270914 |
| C | -7.173547 | 0.308201 | 1.864073 |
| H | -7.953969 | 1.064067 | 1.989363 |
| C | -3.906641 | 1.984842 | -0.790987 |
| C | -3.537302 | 3.275078 | -1.265585 |
| C | -4.899840 | 1.264540 | -1.511930 |
| C | -5.516758 | 1.814032 | -2.609982 |
| H | -5.158710 | 0.251664 | -1.200670 |
| H | -6.270054 | 1.235558 | -3.152203 |
| C | -4.206920 | 3.826421 | -2.392893 |
| C | -5.179219 | 3.115739 | -3.051954 |
| H | -3.918489 | 4.824073 | -2.737990 |
| H | -5.681805 | 3.544511 | -3.923386 |
| C | 2.876470 | -1.168462 | -4.109241 |
| H | 3.506116 | -0.684036 | -4.880232 |
| H | 2.768308 | -2.228000 | -4.401671 |
| H | 1.881884 | -0.697490 | -4.145318 |
| C | 4.731946 | -1.906463 | -2.493872 |
| H | 5.569135 | -1.571285 | -3.137338 |
| H | 5.065932 | -1.863158 | -1.446353 |
| H | 4.540138 | -2.963343 | -2.745884 |
| Charge: | 0 |
| Multiplicity: | 1 |