| Title: | /angle-scan 115-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495333 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C49H103N12NpP3 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 168 | |||
|---|---|---|---|
| /angle-scan 115-nbo | |||
| Np | -0.539069 | -0.028813 | -0.025732 |
| C | -3.038474 | -0.245264 | -0.329300 |
| H | -3.261123 | 0.802556 | -0.591028 |
| H | -3.191276 | -0.882198 | -1.212451 |
| C | -3.765308 | -0.710624 | 0.848857 |
| C | -4.200310 | -2.054157 | 0.978910 |
| H | -4.015611 | -2.746311 | 0.153339 |
| C | -4.875232 | -2.502307 | 2.111372 |
| H | -5.203680 | -3.543614 | 2.162084 |
| C | -5.142684 | -1.634899 | 3.177249 |
| H | -5.677551 | -1.985615 | 4.061257 |
| C | -4.718725 | -0.304701 | 3.077654 |
| H | -4.916914 | 0.392723 | 3.895637 |
| C | -4.043776 | 0.145320 | 1.945923 |
| H | -3.728796 | 1.189826 | 1.890163 |
| P | 0.369079 | -2.193738 | -2.854626 |
| N | 0.140663 | -1.131499 | -1.724393 |
| N | 0.559409 | -3.814911 | -2.416360 |
| N | 1.848482 | -2.171995 | -3.729013 |
| N | -0.880294 | -2.147822 | -3.983359 |
| C | 1.825386 | -4.388653 | -2.855591 |
| H | 1.683343 | -5.049401 | -3.733471 |
| H | 2.289075 | -4.991483 | -2.059004 |
| C | 2.734021 | -3.214316 | -3.209061 |
| H | 3.284605 | -2.885631 | -2.307763 |
| H | 3.471767 | -3.514648 | -3.967658 |
| C | -0.277280 | -4.563058 | -1.444250 |
| C | 0.352378 | -4.471319 | -0.041954 |
| H | 1.378796 | -4.868835 | -0.044499 |
| H | -0.229938 | -5.052211 | 0.688372 |
| H | 0.388594 | -3.425086 | 0.294282 |
| C | -0.370444 | -6.033809 | -1.889076 |
| H | -0.788034 | -6.107010 | -2.904034 |
| H | -1.032029 | -6.583958 | -1.205100 |
| H | 0.607194 | -6.535806 | -1.878410 |
| C | -1.701217 | -3.993028 | -1.398499 |
| H | -1.703646 | -2.930908 | -1.121476 |
| H | -2.282245 | -4.541676 | -0.644151 |
| H | -2.202702 | -4.097565 | -2.370003 |
| C | 2.485895 | -0.894991 | -4.160991 |
| C | 3.294982 | -0.250455 | -3.018513 |
| H | 2.642540 | -0.048393 | -2.158764 |
| H | 3.736336 | 0.697812 | -3.357147 |
| H | 4.120366 | -0.897422 | -2.689251 |
| C | 3.413821 | -1.191941 | -5.351856 |
| H | 4.259339 | -1.834629 | -5.068659 |
| H | 3.832662 | -0.252448 | -5.740284 |
| H | 2.858044 | -1.685773 | -6.162011 |
| C | 1.409212 | 0.097400 | -4.624033 |
| H | 0.816099 | -0.310322 | -5.452451 |
| H | 1.896303 | 1.019384 | -4.971059 |
| H | 0.732607 | 0.360685 | -3.799813 |
| C | -0.945749 | -3.160191 | -5.037257 |
| H | -1.958086 | -3.603512 | -5.045115 |
| H | -0.263108 | -3.973459 | -4.756059 |
| C | -0.594459 | -2.661611 | -6.439937 |
| H | -0.713675 | -3.476363 | -7.169516 |
| H | 0.447426 | -2.316230 | -6.478994 |
| H | -1.246304 | -1.834885 | -6.758367 |
| P | 1.330203 | -1.160552 | 2.982215 |
| N | 0.506897 | -0.692478 | 1.730239 |
| N | 2.811492 | -1.995804 | 2.778883 |
| N | 0.670767 | -2.397079 | 3.933828 |
| N | 1.706919 | 0.148374 | 3.973664 |
| C | 2.591620 | -3.431944 | 2.954110 |
| H | 3.523674 | -3.935515 | 3.249811 |
| H | 2.221907 | -3.913214 | 2.029134 |
| C | 1.543588 | -3.557646 | 4.057380 |
| H | 0.982325 | -4.496511 | 3.930513 |
| H | 2.027104 | -3.591076 | 5.053322 |
| C | 3.839647 | -1.578673 | 1.785239 |
| C | 3.510994 | -2.108032 | 0.375861 |
| H | 3.492705 | -3.207478 | 0.350929 |
| H | 4.279495 | -1.774011 | -0.336507 |
| H | 2.533677 | -1.738475 | 0.034449 |
| C | 5.206444 | -2.122820 | 2.238314 |
| H | 5.431342 | -1.793292 | 3.262923 |
| H | 5.994677 | -1.746540 | 1.570523 |
| H | 5.248623 | -3.220643 | 2.207027 |
| C | 3.931066 | -0.048083 | 1.733148 |
| H | 2.979440 | 0.398141 | 1.417116 |
| H | 4.700820 | 0.240979 | 1.003623 |
| H | 4.204704 | 0.366403 | 2.712633 |
| C | -0.764857 | -2.524921 | 4.295942 |
| C | -1.504312 | -3.344607 | 3.223835 |
| H | -1.448965 | -2.831510 | 2.254772 |
| H | -2.565312 | -3.463351 | 3.482885 |
| H | -1.063210 | -4.347291 | 3.114271 |
| C | -1.415506 | -1.139325 | 4.413652 |
| H | -0.941901 | -0.541992 | 5.204713 |
| H | -2.480309 | -1.260407 | 4.652873 |
| H | -1.354559 | -0.585291 | 3.468459 |
| C | -0.877741 | -3.223843 | 5.662381 |
| H | -0.490777 | -4.252448 | 5.638505 |
| H | -1.934545 | -3.274323 | 5.960075 |
| H | -0.328408 | -2.666155 | 6.435117 |
| C | 2.486166 | -0.068529 | 5.191881 |
| H | 3.353699 | 0.617662 | 5.194311 |
| H | 2.909533 | -1.080542 | 5.132739 |
| C | 1.704961 | 0.094663 | 6.496270 |
| H | 0.886268 | -0.635020 | 6.556373 |
| H | 1.272813 | 1.101213 | 6.594751 |
| H | 2.371602 | -0.065810 | 7.356571 |
| C | 1.095780 | 1.460237 | 3.778010 |
| H | 0.285461 | 1.627291 | 4.514303 |
| H | 0.620635 | 1.440000 | 2.788602 |
| C | 2.086428 | 2.621642 | 3.847437 |
| H | 2.874519 | 2.517280 | 3.088057 |
| H | 2.568700 | 2.707989 | 4.832369 |
| H | 1.553122 | 3.565638 | 3.662749 |
| P | -0.258534 | 3.632480 | -0.539925 |
| N | -0.309892 | 2.081885 | -0.309454 |
| N | -0.852154 | 4.634093 | 0.695456 |
| N | 1.253718 | 4.435858 | -0.571856 |
| N | -1.010465 | 4.049330 | -1.988237 |
| C | 0.153250 | 5.538692 | 1.237695 |
| H | -0.022486 | 6.578913 | 0.901529 |
| H | 0.142113 | 5.542346 | 2.339874 |
| C | 1.505878 | 5.032650 | 0.740956 |
| H | 1.919424 | 4.298264 | 1.456899 |
| H | 2.219719 | 5.864883 | 0.659656 |
| C | -2.112556 | 4.413150 | 1.446591 |
| C | -3.162942 | 3.755946 | 0.540119 |
| H | -3.421912 | 4.403551 | -0.307197 |
| H | -4.077122 | 3.564382 | 1.119072 |
| H | -2.803654 | 2.796111 | 0.147883 |
| C | -1.848416 | 3.502860 | 2.661562 |
| H | -1.484814 | 2.523062 | 2.323522 |
| H | -2.765217 | 3.353464 | 3.251060 |
| H | -1.089902 | 3.939044 | 3.328893 |
| C | -2.666225 | 5.769825 | 1.916318 |
| H | -1.996523 | 6.269064 | 2.630559 |
| H | -3.631915 | 5.618283 | 2.418928 |
| H | -2.825603 | 6.444189 | 1.062213 |
| C | 2.432654 | 3.880129 | -1.298513 |
| C | 1.989960 | 3.322959 | -2.656916 |
| H | 1.309613 | 2.470213 | -2.535231 |
| H | 2.875996 | 2.974185 | -3.205286 |
| H | 1.490391 | 4.093251 | -3.259295 |
| C | 3.112487 | 2.755915 | -0.494009 |
| H | 3.502204 | 3.119119 | 0.467788 |
| H | 3.959327 | 2.338702 | -1.057721 |
| H | 2.392754 | 1.950901 | -0.294742 |
| C | 3.431505 | 5.022617 | -1.551875 |
| H | 2.942042 | 5.853434 | -2.080530 |
| H | 4.261073 | 4.655798 | -2.173117 |
| H | 3.868426 | 5.409078 | -0.620531 |
| C | -0.991017 | 5.436973 | -2.451194 |
| H | -0.610382 | 5.464111 | -3.489020 |
| H | -0.245922 | 5.971616 | -1.846265 |
| C | -2.334644 | 6.164642 | -2.385920 |
| H | -3.110237 | 5.655092 | -2.976013 |
| H | -2.228600 | 7.183020 | -2.788376 |
| H | -2.689281 | 6.243335 | -1.349327 |
| C | -1.837620 | 3.096715 | -2.727219 |
| H | -1.715772 | 2.127180 | -2.226573 |
| H | -2.907272 | 3.365986 | -2.635642 |
| C | -1.473552 | 2.959560 | -4.205621 |
| H | -2.117123 | 2.198600 | -4.670770 |
| H | -0.429300 | 2.642797 | -4.330907 |
| H | -1.618717 | 3.896738 | -4.762871 |
| C | -1.817640 | -1.029681 | -4.060141 |
| H | -1.610009 | -0.412061 | -4.955577 |
| H | -1.614174 | -0.395200 | -3.187261 |
| C | -3.287706 | -1.446933 | -4.063389 |
| H | -3.562187 | -2.010495 | -4.967355 |
| H | -3.924524 | -0.551147 | -4.026993 |
| H | -3.526320 | -2.065560 | -3.187099 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |