| Title: | Mannich_R_initial_TS304_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490383 |
| 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_TS304_0 | |||
| C | 0.545380 | 3.793896 | 0.566958 |
| H | 0.518183 | 5.559881 | 1.770401 |
| C | 1.131365 | 4.748356 | 1.367264 |
| C | 2.736452 | 2.730118 | 0.254997 |
| C | 1.374277 | 2.768286 | 0.020457 |
| C | 3.241184 | 0.337580 | -0.095130 |
| C | 3.563844 | 1.655528 | -0.356250 |
| C | 5.224731 | -0.442359 | -1.202478 |
| C | 4.096702 | -0.742387 | -0.470605 |
| H | 5.922173 | -1.240688 | -1.472251 |
| O | 2.077174 | 0.068050 | 0.565741 |
| O | 0.804320 | 1.812523 | -0.769875 |
| P | 0.658781 | 0.238831 | -0.271253 |
| O | 0.630317 | -0.625334 | -1.480840 |
| O | -0.423563 | 0.157767 | 0.782574 |
| H | -1.562634 | -1.181944 | 1.135427 |
| H | -6.321736 | 1.306389 | 3.514184 |
| C | -5.484951 | 0.713039 | 3.135685 |
| C | -3.384868 | -0.806476 | 2.091836 |
| C | -4.665929 | 1.240891 | 2.143862 |
| C | -5.224993 | -0.555198 | 3.657214 |
| C | -4.174434 | -1.301090 | 3.134852 |
| C | -3.584858 | 0.512338 | 1.629061 |
| H | -4.863786 | 2.232239 | 1.730101 |
| H | -5.836286 | -0.963149 | 4.466191 |
| H | -3.966059 | -2.297801 | 3.534128 |
| N | -2.432895 | -1.640649 | 1.452938 |
| C | -2.660470 | -2.927864 | 1.154594 |
| H | -3.469189 | -3.398612 | 1.720130 |
| C | -1.535204 | -3.815927 | 0.803411 |
| C | 0.507944 | -5.568274 | 0.031743 |
| C | -1.588304 | -5.169640 | 1.161366 |
| C | -0.434132 | -3.345855 | 0.078961 |
| C | 0.575375 | -4.217255 | -0.310642 |
| C | -0.569050 | -6.040152 | 0.782539 |
| H | -2.436673 | -5.546246 | 1.740561 |
| H | -0.360155 | -2.300563 | -0.228336 |
| H | 1.415792 | -3.823036 | -0.888179 |
| H | -0.615836 | -7.093491 | 1.071425 |
| H | 1.299798 | -6.256798 | -0.277676 |
| O | -2.845966 | 1.074613 | 0.662883 |
| H | -1.896332 | 0.759915 | 0.650974 |
| C | 3.854510 | -2.137004 | -0.020701 |
| C | -4.009493 | -3.145964 | -0.527651 |
| C | -3.151895 | -2.518465 | -1.437346 |
| O | -3.031732 | -1.226502 | -1.493014 |
| Si | -3.628669 | -0.010324 | -2.588973 |
| C | -2.113468 | 0.952422 | -3.070387 |
| C | -4.921582 | 1.002932 | -1.718282 |
| C | -4.409156 | -0.962954 | -4.005289 |
| O | -2.353806 | -3.260311 | -2.169387 |
| C | -1.303525 | -2.685280 | -2.951079 |
| H | -1.614076 | 1.338521 | -2.166960 |
| H | -2.379743 | 1.810701 | -3.713206 |
| H | -1.379578 | 0.327924 | -3.605522 |
| H | -5.254177 | 1.832300 | -2.368996 |
| H | -4.492363 | 1.432145 | -0.799286 |
| H | -5.809825 | 0.404338 | -1.453553 |
| H | -4.881669 | -0.252582 | -4.708057 |
| H | -5.205763 | -1.633481 | -3.634480 |
| H | -3.689743 | -1.569654 | -4.580650 |
| H | -0.781557 | -1.872920 | -2.418364 |
| H | -1.715404 | -2.324681 | -3.907580 |
| H | -0.606118 | -3.511088 | -3.144132 |
| C | -0.909129 | 3.872360 | 0.284590 |
| C | -1.806895 | 4.119471 | 1.332400 |
| C | -3.164877 | 4.275583 | 1.089987 |
| C | -3.623882 | 4.172297 | -0.217682 |
| C | -2.760431 | 3.933658 | -1.281355 |
| C | -1.404909 | 3.778920 | -1.023627 |
| H | -1.435539 | 4.172218 | 2.358853 |
| H | -3.868174 | 4.463539 | 1.901725 |
| N | -5.061016 | 4.296324 | -0.480818 |
| H | -3.158084 | 3.871153 | -2.294753 |
| H | -0.715332 | 3.593262 | -1.849315 |
| C | 4.168515 | -3.217311 | -0.861299 |
| C | 4.072227 | -4.530135 | -0.414098 |
| C | 3.645032 | -4.761422 | 0.888812 |
| C | 3.302845 | -3.717952 | 1.741930 |
| C | 3.405092 | -2.411307 | 1.281660 |
| H | 4.485811 | -3.027299 | -1.889732 |
| H | 4.311865 | -5.372953 | -1.063424 |
| N | 3.510653 | -6.145013 | 1.362420 |
| H | 2.958293 | -3.937527 | 2.752825 |
| H | 3.140681 | -1.589401 | 1.947981 |
| O | -5.810957 | 4.302231 | 0.474105 |
| O | -5.420898 | 4.380075 | -1.636118 |
| O | 3.680601 | -7.035358 | 0.553290 |
| O | 3.227858 | -6.318362 | 2.526573 |
| C | 2.510063 | 4.717682 | 1.690815 |
| C | 3.326352 | 3.686150 | 1.148315 |
| C | 3.083272 | 5.685753 | 2.560664 |
| C | 4.409699 | 5.621419 | 2.907502 |
| H | 2.442414 | 6.478991 | 2.957694 |
| H | 4.841692 | 6.366716 | 3.581042 |
| C | 4.691549 | 3.632486 | 1.549162 |
| H | 5.328010 | 2.825761 | 1.181470 |
| C | 5.216114 | 4.573122 | 2.402855 |
| H | 6.266607 | 4.506921 | 2.699782 |
| C | 4.695076 | 1.949838 | -1.184455 |
| C | 5.532979 | 0.880905 | -1.607778 |
| C | 5.003528 | 3.266784 | -1.624747 |
| C | 6.098476 | 3.505734 | -2.420282 |
| H | 4.352108 | 4.093242 | -1.332322 |
| H | 6.313460 | 4.524704 | -2.754243 |
| C | 6.667512 | 1.160534 | -2.418261 |
| C | 6.948036 | 2.444392 | -2.816023 |
| H | 7.310114 | 0.330381 | -2.727353 |
| H | 7.819370 | 2.649248 | -3.444187 |
| C | -4.216130 | -4.634985 | -0.653971 |
| H | -5.005371 | -4.854032 | -1.398100 |
| H | -3.301467 | -5.161589 | -0.961617 |
| H | -4.556180 | -5.058622 | 0.308561 |
| C | -5.216642 | -2.369497 | -0.049943 |
| H | -6.044882 | -2.461792 | -0.779593 |
| H | -5.588445 | -2.768757 | 0.909218 |
| H | -5.005149 | -1.301224 | 0.096662 |
| Charge: | 0 |
| Multiplicity: | 1 |