| Title: | Mannich_R_initial_TS279_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490375 |
| 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_TS279_0 | |||
| C | 3.012972 | -2.807117 | -0.169692 |
| H | 3.410546 | -4.088226 | -1.832710 |
| C | 3.584034 | -3.105835 | -1.382883 |
| C | 3.964088 | -0.535109 | -0.279321 |
| C | 3.271504 | -1.523501 | 0.396377 |
| C | 2.761422 | 1.438038 | 0.570613 |
| C | 3.977402 | 0.850770 | 0.271727 |
| C | 3.754594 | 3.595416 | 0.939159 |
| C | 2.623526 | 2.823498 | 0.862998 |
| H | 3.672830 | 4.666522 | 1.147269 |
| O | 1.620155 | 0.701605 | 0.535709 |
| O | 2.755661 | -1.245435 | 1.630118 |
| P | 1.341138 | -0.414987 | 1.740387 |
| O | 1.219782 | 0.181212 | 3.087264 |
| O | 0.214147 | -1.228455 | 1.116920 |
| H | -0.923063 | -0.130040 | 0.482648 |
| H | 0.162648 | 1.631519 | -4.972654 |
| C | -0.213291 | 1.371222 | -3.979194 |
| C | -1.141948 | 0.695628 | -1.425364 |
| C | 0.323220 | 0.280547 | -3.304676 |
| C | -1.218958 | 2.134856 | -3.383240 |
| C | -1.659467 | 1.803212 | -2.104835 |
| C | -0.136248 | -0.092160 | -2.034203 |
| H | 1.110923 | -0.333554 | -3.748480 |
| H | -1.635359 | 3.008410 | -3.892002 |
| H | -2.389148 | 2.445318 | -1.604081 |
| N | -1.593943 | 0.374393 | -0.126084 |
| C | -2.822905 | 0.582758 | 0.341589 |
| H | -3.487736 | 1.152536 | -0.311030 |
| C | -3.059248 | 0.769854 | 1.783784 |
| C | -3.498420 | 1.338028 | 4.488516 |
| C | -4.134879 | 1.579236 | 2.174551 |
| C | -2.207158 | 0.239034 | 2.764308 |
| C | -2.427966 | 0.526023 | 4.106762 |
| C | -4.351921 | 1.865320 | 3.519881 |
| H | -4.783088 | 2.027048 | 1.415344 |
| H | -1.357815 | -0.390104 | 2.492460 |
| H | -1.738600 | 0.123103 | 4.852834 |
| H | -5.176865 | 2.521978 | 3.806784 |
| H | -3.660761 | 1.570138 | 5.544915 |
| O | 0.343554 | -1.227131 | -1.520585 |
| H | 0.258792 | -1.312497 | -0.530501 |
| C | 1.230062 | 3.345357 | 0.959088 |
| C | -3.995488 | -1.338969 | 0.118684 |
| C | -3.807274 | -1.301764 | -1.257405 |
| O | -4.547077 | -0.680126 | -2.128145 |
| Si | -5.688812 | 0.467552 | -2.687487 |
| C | -7.333282 | -0.417513 | -2.681488 |
| C | -5.069446 | 0.863653 | -4.402241 |
| C | -5.727532 | 2.002196 | -1.621488 |
| O | -2.749073 | -1.915690 | -1.748022 |
| C | -2.471738 | -1.849844 | -3.138066 |
| H | -8.125461 | 0.229326 | -3.099609 |
| H | -7.633141 | -0.700208 | -1.657274 |
| H | -7.290496 | -1.337646 | -3.289932 |
| H | -5.725076 | 1.598651 | -4.902618 |
| H | -5.029121 | -0.041818 | -5.032620 |
| H | -4.051544 | 1.291039 | -4.351105 |
| H | -6.442537 | 2.711547 | -2.079234 |
| H | -4.758740 | 2.525794 | -1.561019 |
| H | -6.080184 | 1.811672 | -0.594192 |
| H | -3.256380 | -2.374333 | -3.708250 |
| H | -1.503725 | -2.350263 | -3.262595 |
| H | -2.394845 | -0.804631 | -3.476591 |
| C | 1.989723 | -3.691284 | 0.447209 |
| C | 0.909100 | -4.096496 | -0.349803 |
| C | -0.172010 | -4.772516 | 0.199743 |
| C | -0.153655 | -5.059791 | 1.559575 |
| C | 0.925035 | -4.715960 | 2.369244 |
| C | 1.994225 | -4.028342 | 1.807371 |
| H | 0.883199 | -3.803800 | -1.401825 |
| H | -1.037709 | -5.049504 | -0.402372 |
| N | -1.319673 | -5.722795 | 2.160775 |
| H | 0.905194 | -4.968133 | 3.430010 |
| H | 2.827491 | -3.719838 | 2.441032 |
| C | 0.432940 | 3.085611 | 2.082603 |
| C | -0.909623 | 3.449111 | 2.091736 |
| C | -1.448974 | 4.032535 | 0.948591 |
| C | -0.680335 | 4.314891 | -0.175282 |
| C | 0.669395 | 3.983979 | -0.153680 |
| H | 0.851966 | 2.533637 | 2.927475 |
| H | -1.548559 | 3.238575 | 2.952001 |
| N | -2.883512 | 4.305525 | 0.905253 |
| H | -1.138966 | 4.768156 | -1.055241 |
| H | 1.287562 | 4.172885 | -1.035085 |
| O | -2.291734 | -5.903288 | 1.455214 |
| O | -1.246644 | -6.048414 | 3.325211 |
| O | -3.443084 | 4.599856 | 1.935229 |
| O | -3.442989 | 4.198211 | -0.174961 |
| C | 4.341788 | -2.149330 | -2.105277 |
| C | 4.489904 | -0.830835 | -1.583265 |
| C | 4.882882 | -2.464524 | -3.382209 |
| C | 5.513142 | -1.507680 | -4.138254 |
| H | 4.773581 | -3.486469 | -3.758352 |
| H | 5.922404 | -1.759752 | -5.120602 |
| C | 5.112748 | 0.145940 | -2.411119 |
| H | 5.188313 | 1.176286 | -2.061294 |
| C | 5.611719 | -0.183583 | -3.648877 |
| H | 6.084899 | 0.588047 | -4.262886 |
| C | 5.164132 | 1.634340 | 0.450018 |
| C | 5.045201 | 3.016866 | 0.780231 |
| C | 6.466852 | 1.075603 | 0.334131 |
| C | 7.587856 | 1.850756 | 0.510761 |
| H | 6.567565 | 0.010688 | 0.110772 |
| H | 8.579780 | 1.398122 | 0.425169 |
| C | 6.223930 | 3.794329 | 0.944867 |
| C | 7.468570 | 3.228865 | 0.810909 |
| H | 6.121334 | 4.855616 | 1.191581 |
| H | 8.367374 | 3.836915 | 0.946393 |
| C | -3.132193 | -2.303263 | 0.898503 |
| H | -2.061278 | -2.193147 | 0.658955 |
| H | -3.259556 | -2.136318 | 1.980322 |
| H | -3.406635 | -3.354628 | 0.692244 |
| C | -5.365417 | -1.047897 | 0.676718 |
| H | -5.300720 | -0.830438 | 1.755085 |
| H | -5.856296 | -0.185717 | 0.199173 |
| H | -6.030981 | -1.924391 | 0.557279 |
| Charge: | 0 |
| Multiplicity: | 1 |