| Title: | Mannich_R_second_TS61 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490477 |
| 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_TS61 | |||
| C | 2.820454 | 3.037188 | -0.354169 |
| H | 3.338281 | 4.802229 | 0.739092 |
| C | 3.533460 | 3.735459 | 0.592335 |
| C | 4.043218 | 0.980583 | 0.241945 |
| C | 3.123448 | 1.656086 | -0.542793 |
| C | 3.060036 | -1.272396 | 0.135878 |
| C | 4.198586 | -0.492950 | 0.068152 |
| C | 4.287285 | -3.311678 | -0.160200 |
| C | 3.076786 | -2.692310 | 0.032229 |
| H | 4.333863 | -4.402611 | -0.234051 |
| O | 1.844452 | -0.661979 | 0.243626 |
| O | 2.454385 | 0.989956 | -1.525298 |
| P | 1.235888 | -0.062476 | -1.176859 |
| O | 1.163608 | -1.072682 | -2.255599 |
| O | -0.006099 | 0.687774 | -0.717625 |
| H | -1.204176 | -0.511750 | -0.080226 |
| H | -1.627441 | -0.391249 | 5.752149 |
| C | -1.720857 | -0.476684 | 4.665951 |
| C | -1.934267 | -0.671607 | 1.876641 |
| C | -1.084178 | 0.445861 | 3.845058 |
| C | -2.466164 | -1.512139 | 4.100323 |
| C | -2.555344 | -1.607278 | 2.714945 |
| C | -1.173866 | 0.376379 | 2.447527 |
| H | -0.491864 | 1.263748 | 4.262598 |
| H | -2.956735 | -2.259424 | 4.729106 |
| H | -3.087936 | -2.450762 | 2.266554 |
| N | -2.015118 | -0.826001 | 0.471102 |
| C | -3.079735 | -1.326698 | -0.180919 |
| H | -3.923209 | -1.579808 | 0.468200 |
| C | -2.907803 | -2.227297 | -1.338519 |
| C | -2.627153 | -4.064435 | -3.433207 |
| C | -3.904054 | -3.185195 | -1.584395 |
| C | -1.766166 | -2.207000 | -2.147953 |
| C | -1.633667 | -3.115743 | -3.193798 |
| C | -3.761517 | -4.102680 | -2.620378 |
| H | -4.781935 | -3.234018 | -0.934589 |
| H | -0.943028 | -1.508493 | -1.987456 |
| H | -0.727010 | -3.079380 | -3.803291 |
| H | -4.529671 | -4.863109 | -2.781164 |
| H | -2.512894 | -4.789810 | -4.243852 |
| O | -0.564265 | 1.341495 | 1.750525 |
| H | -0.319370 | 1.097339 | 0.815312 |
| C | 1.785417 | -3.424800 | 0.098206 |
| C | -4.138526 | 0.276287 | -1.226681 |
| C | -4.256764 | 0.950986 | -0.007916 |
| O | -5.241426 | 0.653721 | 0.801095 |
| Si | -5.781708 | 1.572100 | 2.182410 |
| C | -6.166083 | 3.293768 | 1.556574 |
| C | -4.500455 | 1.554346 | 3.530640 |
| C | -7.323369 | 0.635423 | 2.663952 |
| O | -3.397102 | 1.779449 | 0.538394 |
| C | -2.551115 | 2.707020 | -0.146000 |
| H | -6.856235 | 3.262386 | 0.695081 |
| H | -5.251616 | 3.829067 | 1.248421 |
| H | -6.649624 | 3.889579 | 2.351920 |
| H | -4.913077 | 2.011339 | 4.448958 |
| H | -3.594253 | 2.110260 | 3.240401 |
| H | -4.193702 | 0.522231 | 3.773529 |
| H | -7.815774 | 1.114649 | 3.529061 |
| H | -7.079623 | -0.403418 | 2.948263 |
| H | -8.049775 | 0.601798 | 1.833499 |
| H | -3.121703 | 3.250781 | -0.914398 |
| H | -1.669141 | 2.212585 | -0.571744 |
| H | -2.223684 | 3.402086 | 0.636514 |
| C | 1.683671 | 3.657244 | -1.082538 |
| C | 1.493356 | 3.485361 | -2.462519 |
| C | 0.369283 | 4.000452 | -3.095655 |
| C | -0.569655 | 4.694334 | -2.337959 |
| C | -0.390084 | 4.922149 | -0.978137 |
| C | 0.736178 | 4.395464 | -0.357624 |
| H | 2.222441 | 2.920340 | -3.044150 |
| H | 0.202627 | 3.856830 | -4.163943 |
| N | -1.800451 | 5.168363 | -2.983128 |
| H | -1.141678 | 5.480021 | -0.418255 |
| H | 0.860824 | 4.516895 | 0.721457 |
| C | 1.407731 | -4.302209 | -0.926037 |
| C | 0.168864 | -4.935485 | -0.902432 |
| C | -0.697636 | -4.666807 | 0.151419 |
| C | -0.344112 | -3.816364 | 1.193884 |
| C | 0.899591 | -3.202227 | 1.163183 |
| H | 2.076814 | -4.452861 | -1.776724 |
| H | -0.147548 | -5.601137 | -1.705981 |
| N | -2.034246 | -5.270511 | 0.153444 |
| H | -1.037438 | -3.635794 | 2.014818 |
| H | 1.178135 | -2.522020 | 1.970895 |
| O | -1.849333 | 5.150259 | -4.192252 |
| O | -2.706757 | 5.537507 | -2.260908 |
| O | -2.251633 | -6.172083 | -0.624996 |
| O | -2.854017 | -4.826217 | 0.934831 |
| C | 4.497692 | 3.101290 | 1.416228 |
| C | 4.726231 | 1.701047 | 1.278123 |
| C | 5.195712 | 3.830860 | 2.418059 |
| C | 6.060558 | 3.199290 | 3.276562 |
| H | 5.019428 | 4.907845 | 2.500143 |
| H | 6.589115 | 3.768420 | 4.046297 |
| C | 5.601232 | 1.071920 | 2.208461 |
| H | 5.752129 | -0.007622 | 2.155137 |
| C | 6.250704 | 1.800184 | 3.176092 |
| H | 6.916488 | 1.291739 | 3.879186 |
| C | 5.450937 | -1.140002 | -0.194065 |
| C | 5.488977 | -2.562798 | -0.287974 |
| C | 6.656851 | -0.417098 | -0.409332 |
| C | 7.839196 | -1.070876 | -0.661870 |
| H | 6.634764 | 0.674530 | -0.380907 |
| H | 8.752857 | -0.493451 | -0.828894 |
| C | 6.730292 | -3.209977 | -0.537145 |
| C | 7.882590 | -2.484460 | -0.715480 |
| H | 6.748799 | -4.302621 | -0.595496 |
| H | 8.830064 | -2.993942 | -0.911901 |
| C | -3.143527 | 0.690074 | -2.291327 |
| H | -3.147037 | -0.066290 | -3.091922 |
| H | -3.419033 | 1.653209 | -2.757589 |
| H | -2.107451 | 0.761787 | -1.927194 |
| C | -5.412210 | -0.346664 | -1.756646 |
| H | -5.177184 | -1.096267 | -2.528834 |
| H | -6.004079 | -0.831496 | -0.965225 |
| H | -6.049405 | 0.425170 | -2.229001 |
| Charge: | 0 |
| Multiplicity: | 1 |