| Title: | /UNpt UNpt-singlepoint |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494650 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C47H107N12P3U |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 170 | |||
|---|---|---|---|
| /UNpt UNpt-singlepoint | |||
| U | 14.532024 | 4.161124 | 26.277069 |
| P | 12.067290 | 1.421847 | 26.565901 |
| P | 15.743591 | 5.434436 | 29.512705 |
| P | 13.091222 | 6.731029 | 24.085811 |
| N | 13.190514 | 2.450322 | 26.186411 |
| N | 11.666442 | 0.436194 | 25.257739 |
| N | 10.556895 | 1.974581 | 27.177382 |
| N | 12.327287 | 0.427287 | 27.933744 |
| N | 15.305975 | 4.630799 | 28.238420 |
| N | 16.702385 | 4.495376 | 30.533070 |
| N | 14.535907 | 6.105119 | 30.508064 |
| N | 16.530067 | 6.962587 | 29.335088 |
| N | 13.707203 | 5.848848 | 25.221236 |
| N | 14.308968 | 7.470971 | 23.168086 |
| N | 11.992200 | 7.987344 | 24.518607 |
| N | 11.965463 | 5.984601 | 23.030583 |
| C | 16.609942 | 3.806057 | 24.988844 |
| H | 16.416008 | 4.184700 | 23.963279 |
| H | 17.278535 | 4.568778 | 25.448643 |
| C | 17.370963 | 2.469790 | 24.887057 |
| C | 18.724150 | 2.652885 | 24.166326 |
| H | 19.278019 | 1.701680 | 24.078575 |
| H | 19.359154 | 3.367250 | 24.713371 |
| H | 18.568663 | 3.052484 | 23.152190 |
| C | 16.522201 | 1.458513 | 24.093969 |
| H | 17.027371 | 0.482329 | 24.010328 |
| H | 16.327931 | 1.829794 | 23.075120 |
| H | 15.547893 | 1.301653 | 24.581253 |
| C | 17.637412 | 1.911728 | 26.298555 |
| H | 16.693088 | 1.717610 | 26.833312 |
| H | 18.217146 | 2.630994 | 26.897715 |
| H | 18.202416 | 0.965680 | 26.260575 |
| C | 12.543032 | 0.355658 | 24.084347 |
| H | 13.146175 | -0.571643 | 24.111875 |
| H | 13.248335 | 1.191843 | 24.171329 |
| C | 11.797345 | 0.437285 | 22.752350 |
| H | 12.523969 | 0.444656 | 21.926450 |
| H | 11.198796 | 1.355939 | 22.690446 |
| H | 11.128658 | -0.421521 | 22.593249 |
| C | 10.601645 | -0.564858 | 25.393835 |
| H | 9.923831 | -0.479700 | 24.525039 |
| H | 10.006361 | -0.282289 | 26.272464 |
| C | 11.080233 | -2.011891 | 25.528579 |
| H | 11.687277 | -2.327525 | 24.667573 |
| H | 10.214605 | -2.688229 | 25.589682 |
| H | 11.679643 | -2.137540 | 26.439907 |
| C | 9.761649 | 3.071707 | 26.541596 |
| C | 10.214970 | 4.466958 | 27.011025 |
| H | 10.113028 | 4.592948 | 28.096891 |
| H | 9.595598 | 5.238276 | 26.529983 |
| H | 11.261324 | 4.650744 | 26.728461 |
| C | 8.280858 | 2.851661 | 26.906412 |
| H | 7.953590 | 1.851006 | 26.590188 |
| H | 7.655728 | 3.601398 | 26.399852 |
| H | 8.100711 | 2.952285 | 27.986016 |
| C | 9.898299 | 3.014436 | 25.014521 |
| H | 10.937240 | 3.195808 | 24.710103 |
| H | 9.271707 | 3.805323 | 24.577768 |
| H | 9.571389 | 2.046876 | 24.613049 |
| C | 10.656572 | 1.988417 | 28.644297 |
| H | 9.657286 | 2.029444 | 29.100731 |
| H | 11.242598 | 2.851446 | 29.013940 |
| C | 11.366627 | 0.686442 | 29.008909 |
| H | 11.869283 | 0.798184 | 29.982318 |
| H | 10.639679 | -0.143359 | 29.095452 |
| C | 13.627060 | -0.217880 | 28.271751 |
| C | 14.507888 | 0.732689 | 29.103225 |
| H | 14.701027 | 1.662150 | 28.549384 |
| H | 15.471186 | 0.258877 | 29.341110 |
| H | 14.026797 | 0.997616 | 30.055976 |
| C | 14.379129 | -0.601299 | 26.986834 |
| H | 13.804152 | -1.316916 | 26.384914 |
| H | 15.337440 | -1.067334 | 27.255436 |
| H | 14.593127 | 0.283566 | 26.374264 |
| C | 13.347569 | -1.503336 | 29.073666 |
| H | 12.851980 | -1.292380 | 30.032105 |
| H | 14.295928 | -2.012886 | 29.296919 |
| H | 12.711086 | -2.193085 | 28.500819 |
| C | 17.327856 | 3.254846 | 30.065263 |
| H | 18.401542 | 3.416715 | 29.848679 |
| H | 16.846425 | 3.009015 | 29.109941 |
| C | 17.183614 | 2.089708 | 31.044624 |
| H | 17.598305 | 1.178189 | 30.590309 |
| H | 16.128145 | 1.902831 | 31.285338 |
| H | 17.727644 | 2.263685 | 31.984732 |
| C | 17.085534 | 5.006478 | 31.853813 |
| H | 16.816613 | 4.254138 | 32.617666 |
| H | 16.458493 | 5.884592 | 32.056051 |
| C | 18.561454 | 5.380706 | 32.003992 |
| H | 18.821142 | 6.214956 | 31.338893 |
| H | 19.225499 | 4.533938 | 31.776024 |
| H | 18.764494 | 5.692012 | 33.039511 |
| C | 13.304455 | 5.402577 | 30.956924 |
| C | 13.567399 | 3.894011 | 31.088507 |
| H | 12.640757 | 3.397332 | 31.411599 |
| H | 14.349594 | 3.690552 | 31.831639 |
| H | 13.875533 | 3.462166 | 30.127683 |
| C | 12.167639 | 5.622557 | 29.941782 |
| H | 12.458443 | 5.210219 | 28.965797 |
| H | 11.939639 | 6.689315 | 29.807996 |
| H | 11.245210 | 5.124660 | 30.276973 |
| C | 12.899686 | 5.949700 | 32.338287 |
| H | 12.013360 | 5.412537 | 32.705237 |
| H | 12.647795 | 7.018967 | 32.302032 |
| H | 13.715068 | 5.809546 | 33.062794 |
| C | 14.576178 | 7.568179 | 30.549733 |
| H | 14.968951 | 7.926410 | 31.520960 |
| H | 13.573728 | 8.001654 | 30.409437 |
| C | 15.491528 | 8.000839 | 29.407175 |
| H | 14.908004 | 8.074835 | 28.470768 |
| H | 15.938339 | 8.983875 | 29.615271 |
| C | 17.628111 | 7.182277 | 28.339792 |
| C | 17.074192 | 7.539344 | 26.947303 |
| H | 16.366552 | 6.769486 | 26.609264 |
| H | 17.893780 | 7.598782 | 26.216700 |
| H | 16.555696 | 8.508308 | 26.945122 |
| C | 18.493854 | 5.918017 | 28.214372 |
| H | 18.932826 | 5.634462 | 29.178646 |
| H | 19.312588 | 6.115444 | 27.508626 |
| H | 17.909180 | 5.072321 | 27.827640 |
| C | 18.511606 | 8.331997 | 28.858440 |
| H | 17.955713 | 9.277936 | 28.927145 |
| H | 19.355104 | 8.495775 | 28.171805 |
| H | 18.911931 | 8.093237 | 29.853621 |
| C | 15.727124 | 7.333016 | 23.514620 |
| H | 15.768444 | 6.665872 | 24.383206 |
| H | 16.136214 | 8.307364 | 23.841194 |
| C | 16.589795 | 6.760846 | 22.388279 |
| H | 16.641021 | 7.428109 | 21.515091 |
| H | 16.202409 | 5.786955 | 22.055937 |
| H | 17.616026 | 6.606090 | 22.751310 |
| C | 13.965882 | 8.417806 | 22.099442 |
| H | 12.906119 | 8.276818 | 21.852171 |
| H | 14.527879 | 8.145773 | 21.189193 |
| C | 14.211085 | 9.894747 | 22.418148 |
| H | 14.018794 | 10.503184 | 21.521719 |
| H | 15.249024 | 10.081883 | 22.728313 |
| H | 13.539498 | 10.238683 | 23.215057 |
| C | 12.164186 | 8.745087 | 25.802461 |
| C | 13.647656 | 9.096163 | 26.003454 |
| H | 14.254430 | 8.186317 | 26.093834 |
| H | 13.752683 | 9.676081 | 26.931712 |
| H | 14.038562 | 9.699491 | 25.175861 |
| C | 11.688305 | 7.930652 | 27.021591 |
| H | 10.621823 | 7.673174 | 26.954498 |
| H | 11.827061 | 8.519565 | 27.940972 |
| H | 12.270737 | 7.003856 | 27.102552 |
| C | 11.360680 | 10.054086 | 25.698932 |
| H | 11.647336 | 10.616099 | 24.798315 |
| H | 11.562749 | 10.681537 | 26.578936 |
| H | 10.276835 | 9.873896 | 25.667308 |
| C | 10.626869 | 7.592244 | 24.156677 |
| H | 9.992510 | 8.476491 | 23.998896 |
| H | 10.153641 | 6.957652 | 24.930767 |
| C | 10.760525 | 6.795249 | 22.862809 |
| H | 9.874573 | 6.158751 | 22.726475 |
| H | 10.822133 | 7.479745 | 21.990871 |
| C | 12.310120 | 4.968655 | 21.986818 |
| C | 12.869424 | 5.613160 | 20.701671 |
| H | 12.190490 | 6.385939 | 20.311703 |
| H | 12.986382 | 4.848327 | 19.919749 |
| H | 13.850921 | 6.064902 | 20.885399 |
| C | 11.039304 | 4.178376 | 21.619344 |
| H | 10.547940 | 3.781239 | 22.516297 |
| H | 11.317541 | 3.332962 | 20.975154 |
| H | 10.316602 | 4.791164 | 21.062034 |
| C | 13.345655 | 3.983748 | 22.550618 |
| H | 14.283326 | 4.488674 | 22.815293 |
| H | 13.574608 | 3.219965 | 21.793681 |
| H | 12.966745 | 3.481890 | 23.451985 |
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -667.848008 | eV |
| Kinetic Energy | 889.300422 | eV |
| Coulomb (Steric+OrbInt) Energy | -296.089910 | eV |
| XC Energy | -867.702813 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -942.340308 | eV |