| Title: | Mannich_R_second_TS76 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490484 |
| 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_TS76 | |||
| C | -3.190531 | -2.890557 | -0.087264 |
| H | -4.389935 | -4.467674 | 0.717818 |
| C | -4.295860 | -3.388452 | 0.562529 |
| C | -4.076169 | -0.607186 | 0.163156 |
| C | -3.112277 | -1.483080 | -0.300240 |
| C | -2.694967 | 1.424818 | 0.421981 |
| C | -3.870476 | 0.854855 | -0.034009 |
| C | -3.409480 | 3.631488 | -0.209986 |
| C | -2.454708 | 2.828570 | 0.367639 |
| H | -3.251007 | 4.713408 | -0.251991 |
| O | -1.714873 | 0.626840 | 0.940541 |
| O | -2.028556 | -0.983715 | -0.961152 |
| P | -0.806813 | -0.296009 | -0.087745 |
| O | -0.077731 | 0.585014 | -1.074760 |
| O | -0.067316 | -1.294535 | 0.728906 |
| H | 1.577750 | 0.969463 | -1.579440 |
| H | 2.060531 | 6.569920 | -3.179959 |
| C | 2.149734 | 5.533951 | -2.841828 |
| C | 2.352234 | 2.863677 | -1.988308 |
| C | 1.064635 | 4.674595 | -2.949335 |
| C | 3.345965 | 5.067771 | -2.296536 |
| C | 3.438147 | 3.742628 | -1.888205 |
| C | 1.125987 | 3.341704 | -2.515103 |
| H | 0.114234 | 5.009137 | -3.373206 |
| H | 4.209057 | 5.728281 | -2.187432 |
| H | 4.386027 | 3.394578 | -1.477679 |
| N | 2.465348 | 1.491987 | -1.653434 |
| C | 3.587013 | 0.837956 | -1.348150 |
| H | 4.514119 | 1.397586 | -1.486572 |
| C | 3.701440 | -0.607288 | -1.609267 |
| C | 4.030053 | -3.331285 | -2.185083 |
| C | 4.959366 | -1.113496 | -1.968663 |
| C | 2.611098 | -1.482086 | -1.529316 |
| C | 2.780405 | -2.830109 | -1.821773 |
| C | 5.123012 | -2.466718 | -2.256434 |
| H | 5.816233 | -0.436239 | -2.035684 |
| H | 1.627136 | -1.124200 | -1.221415 |
| H | 1.921516 | -3.498212 | -1.758248 |
| H | 6.106663 | -2.844493 | -2.549988 |
| H | 4.139195 | -4.394276 | -2.417475 |
| O | 0.015664 | 2.615260 | -2.664689 |
| H | -0.090360 | 1.837773 | -2.050397 |
| C | -1.192551 | 3.390427 | 0.910983 |
| C | 3.780503 | 1.040324 | 0.888951 |
| C | 4.392833 | -0.195813 | 1.095682 |
| O | 3.771984 | -1.314775 | 1.289740 |
| Si | 2.932500 | -2.288241 | 2.463024 |
| C | 2.068667 | -3.595108 | 1.468917 |
| C | 1.768301 | -1.244719 | 3.475745 |
| C | 4.289748 | -3.002504 | 3.545762 |
| O | 5.710092 | -0.260036 | 0.950062 |
| C | 6.383555 | -1.500524 | 1.085279 |
| H | 1.615031 | -4.332306 | 2.156496 |
| H | 2.756309 | -4.133411 | 0.794589 |
| H | 1.257591 | -3.125349 | 0.885252 |
| H | 0.905551 | -0.939810 | 2.859006 |
| H | 2.257884 | -0.352266 | 3.902174 |
| H | 1.392454 | -1.857066 | 4.316773 |
| H | 4.990050 | -3.629953 | 2.967316 |
| H | 3.838964 | -3.642533 | 4.326412 |
| H | 4.866521 | -2.213373 | 4.061087 |
| H | 5.886585 | -2.289434 | 0.500204 |
| H | 6.437138 | -1.793824 | 2.146262 |
| H | 7.398502 | -1.329321 | 0.701424 |
| C | -2.069937 | -3.779380 | -0.485060 |
| C | -1.545572 | -4.678808 | 0.453363 |
| C | -0.467840 | -5.496870 | 0.138431 |
| C | 0.087274 | -5.405890 | -1.132425 |
| C | -0.429652 | -4.546878 | -2.099958 |
| C | -1.504439 | -3.732168 | -1.768047 |
| H | -1.963496 | -4.704869 | 1.462806 |
| H | -0.033155 | -6.178122 | 0.870180 |
| N | 1.282723 | -6.200435 | -1.442960 |
| H | 0.021175 | -4.513505 | -3.092599 |
| H | -1.904198 | -3.039692 | -2.510825 |
| C | -0.418005 | 4.251824 | 0.126705 |
| C | 0.801436 | 4.740460 | 0.586632 |
| C | 1.222765 | 4.374817 | 1.859035 |
| C | 0.448933 | 3.564891 | 2.687625 |
| C | -0.752218 | 3.067495 | 2.204606 |
| H | -0.749906 | 4.499259 | -0.883197 |
| H | 1.436151 | 5.365582 | -0.044589 |
| N | 2.553502 | 4.789812 | 2.316912 |
| H | 0.810044 | 3.309474 | 3.684193 |
| H | -1.352156 | 2.405227 | 2.831575 |
| O | 1.690283 | -6.965727 | -0.596713 |
| O | 1.807632 | -6.028861 | -2.525443 |
| O | 3.184660 | 5.549957 | 1.613413 |
| O | 2.957820 | 4.327817 | 3.364573 |
| C | -5.312991 | -2.537455 | 1.065485 |
| C | -5.191058 | -1.127203 | 0.901544 |
| C | -6.427804 | -3.067700 | 1.771806 |
| C | -7.370998 | -2.237963 | 2.325064 |
| H | -6.513599 | -4.153685 | 1.876301 |
| H | -8.222349 | -2.655219 | 2.869930 |
| C | -6.168740 | -0.294495 | 1.515671 |
| H | -6.070045 | 0.790076 | 1.443477 |
| C | -7.227957 | -0.834841 | 2.204769 |
| H | -7.964512 | -0.173220 | 2.669344 |
| C | -4.830987 | 1.688817 | -0.695323 |
| C | -4.597693 | 3.092396 | -0.767376 |
| C | -5.996692 | 1.166709 | -1.322544 |
| C | -6.894207 | 1.996668 | -1.950305 |
| H | -6.170691 | 0.088684 | -1.312652 |
| H | -7.779850 | 1.571797 | -2.431129 |
| C | -5.551473 | 3.927193 | -1.412059 |
| C | -6.678548 | 3.395304 | -1.987870 |
| H | -5.363975 | 5.004621 | -1.450427 |
| H | -7.402710 | 4.045474 | -2.486508 |
| C | 4.636822 | 2.280216 | 1.037979 |
| H | 4.090149 | 3.169219 | 0.689124 |
| H | 4.885195 | 2.459549 | 2.100698 |
| H | 5.587438 | 2.213689 | 0.483547 |
| C | 2.333701 | 1.189170 | 1.251803 |
| H | 2.223374 | 1.499519 | 2.306427 |
| H | 1.863933 | 1.976669 | 0.638526 |
| H | 1.758824 | 0.264300 | 1.097284 |
| Charge: | 0 |
| Multiplicity: | 1 |