| Title: | Mannich_S_second_TS160 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490218 |
| 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_S_second_TS160 | |||
| C | -2.936224 | -2.313153 | 1.347731 |
| H | -4.403518 | -3.736213 | 1.973045 |
| C | -4.215839 | -2.703282 | 1.663929 |
| C | -3.770388 | -0.062327 | 0.772989 |
| C | -2.729248 | -0.960012 | 0.939350 |
| C | -2.466743 | 2.046355 | 0.627118 |
| C | -3.482662 | 1.252074 | 0.127090 |
| C | -2.747117 | 3.684800 | -1.108229 |
| C | -2.043544 | 3.252174 | -0.009840 |
| H | -2.455800 | 4.616624 | -1.603066 |
| O | -1.815076 | 1.653787 | 1.755872 |
| O | -1.459155 | -0.565392 | 0.644525 |
| P | -0.679299 | 0.464816 | 1.698215 |
| O | 0.514360 | 0.920743 | 0.870377 |
| O | -0.510283 | -0.101802 | 3.052167 |
| H | 1.845285 | -0.266485 | 0.913642 |
| H | 6.284047 | 1.080148 | 4.511422 |
| C | 5.557336 | 0.714386 | 3.780765 |
| C | 3.701960 | -0.185582 | 1.890626 |
| C | 4.517918 | 1.540646 | 3.375754 |
| C | 5.662930 | -0.582311 | 3.270687 |
| C | 4.730138 | -1.024091 | 2.340929 |
| C | 3.568431 | 1.107840 | 2.439679 |
| H | 4.411580 | 2.558762 | 3.758373 |
| H | 6.457848 | -1.252536 | 3.607155 |
| H | 4.783324 | -2.048697 | 1.961135 |
| N | 2.805061 | -0.644103 | 0.890936 |
| C | 3.195015 | -1.315183 | -0.204787 |
| H | 4.209640 | -1.716392 | -0.148699 |
| C | 2.243626 | -2.191308 | -0.924142 |
| C | 0.530182 | -3.873745 | -2.362159 |
| C | 2.728411 | -3.373145 | -1.500355 |
| C | 0.887689 | -1.872824 | -1.055611 |
| C | 0.039034 | -2.706765 | -1.775745 |
| C | 1.874960 | -4.213677 | -2.212196 |
| H | 3.780239 | -3.646344 | -1.378409 |
| H | 0.481838 | -0.971612 | -0.594590 |
| H | -1.021158 | -2.450742 | -1.854964 |
| H | 2.258096 | -5.146457 | -2.633876 |
| H | -0.142733 | -4.537294 | -2.912669 |
| O | 2.624025 | 1.987242 | 2.082343 |
| H | 1.833256 | 1.605662 | 1.617144 |
| C | -0.760859 | 3.878075 | 0.402161 |
| C | 3.852132 | 0.178149 | -1.594534 |
| C | 3.275955 | -0.347460 | -2.759892 |
| O | 2.085161 | -0.095881 | -3.184901 |
| Si | 0.797887 | 0.983289 | -3.617480 |
| C | -0.505028 | 1.007931 | -2.297684 |
| C | 0.158199 | 0.210589 | -5.194420 |
| C | 1.561324 | 2.660888 | -3.933867 |
| O | 3.942297 | -1.266897 | -3.431401 |
| C | 3.321402 | -1.909435 | -4.536048 |
| H | -0.114682 | 1.257759 | -1.295291 |
| H | -1.028716 | 0.040862 | -2.221532 |
| H | -1.263565 | 1.767334 | -2.566750 |
| H | 0.913033 | 0.221564 | -6.000168 |
| H | -0.732158 | 0.756022 | -5.556126 |
| H | -0.141574 | -0.837105 | -5.013745 |
| H | 1.877608 | 3.151687 | -2.999436 |
| H | 2.437698 | 2.592019 | -4.602418 |
| H | 0.817037 | 3.314215 | -4.425379 |
| H | 2.366193 | -2.368486 | -4.237612 |
| H | 4.028419 | -2.684810 | -4.859109 |
| H | 3.154123 | -1.190265 | -5.354644 |
| C | -1.800866 | -3.276951 | 1.305849 |
| C | -0.596251 | -3.025339 | 1.979542 |
| C | 0.503712 | -3.853415 | 1.791339 |
| C | 0.384214 | -4.955122 | 0.950762 |
| C | -0.820417 | -5.278541 | 0.335822 |
| C | -1.908489 | -4.430980 | 0.516071 |
| H | -0.506601 | -2.152712 | 2.632633 |
| H | 1.457202 | -3.637894 | 2.274906 |
| N | 1.573842 | -5.765509 | 0.661162 |
| H | -0.881125 | -6.157639 | -0.306309 |
| H | -2.846421 | -4.641678 | -0.005792 |
| C | 0.213608 | 4.098902 | -0.581451 |
| C | 1.509489 | 4.461899 | -0.236975 |
| C | 1.818644 | 4.621282 | 1.107190 |
| C | 0.855845 | 4.494189 | 2.101740 |
| C | -0.433761 | 4.122675 | 1.743507 |
| H | -0.031751 | 3.913689 | -1.630483 |
| H | 2.291834 | 4.580973 | -0.987648 |
| N | 3.216273 | 4.857491 | 1.490209 |
| H | 1.139576 | 4.633397 | 3.144879 |
| H | -1.182311 | 3.970322 | 2.522126 |
| O | 1.441477 | -6.721353 | -0.074633 |
| O | 2.626784 | -5.421411 | 1.155228 |
| O | 3.448816 | 5.111980 | 2.650752 |
| O | 4.056850 | 4.777960 | 0.618606 |
| C | -5.301323 | -1.787109 | 1.641682 |
| C | -5.082839 | -0.449943 | 1.200381 |
| C | -6.603228 | -2.179174 | 2.057665 |
| C | -7.643590 | -1.282770 | 2.058467 |
| H | -6.759270 | -3.210284 | 2.389325 |
| H | -8.639208 | -1.593905 | 2.386660 |
| C | -6.176352 | 0.459087 | 1.231105 |
| C | -7.421374 | 0.053857 | 1.648960 |
| H | -6.014563 | 1.496366 | 0.929116 |
| H | -8.245565 | 0.772313 | 1.672944 |
| C | -4.146078 | 1.663718 | -1.078668 |
| C | -3.804801 | 2.918852 | -1.663501 |
| C | -5.107232 | 0.854940 | -1.748815 |
| C | -5.726791 | 1.289815 | -2.896171 |
| H | -5.350889 | -0.129733 | -1.346693 |
| H | -6.460508 | 0.647122 | -3.390915 |
| C | -4.476270 | 3.349645 | -2.841151 |
| C | -5.422171 | 2.558445 | -3.444541 |
| H | -4.214681 | 4.323940 | -3.265763 |
| H | -5.930192 | 2.898239 | -4.351389 |
| C | 5.354340 | 0.053595 | -1.435244 |
| H | 5.728938 | -0.929449 | -1.761617 |
| H | 5.877895 | 0.827382 | -2.027771 |
| H | 5.635431 | 0.205092 | -0.379289 |
| C | 3.251154 | 1.453843 | -1.059460 |
| H | 3.511277 | 2.308156 | -1.710494 |
| H | 2.155732 | 1.407503 | -0.950509 |
| H | 3.658604 | 1.694837 | -0.068642 |
| Charge: | 0 |
| Multiplicity: | 1 |