| Title: | /angle-scan 125-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495337 |
| 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 125-nbo | |||
| Np | -0.504345 | 0.033773 | -0.032415 |
| C | -3.010422 | -0.081130 | -0.046786 |
| H | -3.172608 | 1.008347 | 0.007375 |
| H | -3.181170 | -0.414528 | -1.085016 |
| C | -3.821772 | -0.803176 | 0.930299 |
| C | -4.277465 | -2.125895 | 0.707714 |
| H | -4.046519 | -2.607100 | -0.245529 |
| C | -5.021616 | -2.818574 | 1.659647 |
| H | -5.355114 | -3.836579 | 1.442738 |
| C | -5.354674 | -2.221172 | 2.880962 |
| H | -5.943599 | -2.760974 | 3.624083 |
| C | -4.926597 | -0.910103 | 3.121164 |
| H | -5.184858 | -0.417804 | 4.062465 |
| C | -4.176323 | -0.220112 | 2.172284 |
| H | -3.851922 | 0.803333 | 2.382167 |
| P | 0.326723 | -2.448832 | -2.634030 |
| N | 0.105675 | -1.294988 | -1.594819 |
| N | 0.525312 | -4.027265 | -2.062705 |
| N | 1.800064 | -2.497705 | -3.518425 |
| N | -0.935088 | -2.495343 | -3.747710 |
| C | 1.789392 | -4.632205 | -2.466152 |
| H | 1.641931 | -5.357604 | -3.290330 |
| H | 2.258699 | -5.171904 | -1.629002 |
| C | 2.692530 | -3.487172 | -2.914073 |
| H | 3.239823 | -3.081896 | -2.041794 |
| H | 3.433024 | -3.843977 | -3.644906 |
| C | -0.285425 | -4.682122 | -1.004653 |
| C | 0.377778 | -4.459025 | 0.366972 |
| H | 1.405608 | -4.852682 | 0.378025 |
| H | -0.185530 | -4.968876 | 1.162423 |
| H | 0.415210 | -3.385269 | 0.599585 |
| C | -0.387240 | -6.187374 | -1.308673 |
| H | -0.832232 | -6.353593 | -2.300716 |
| H | -1.029207 | -6.671214 | -0.559086 |
| H | 0.591120 | -6.687269 | -1.278617 |
| C | -1.706028 | -4.106361 | -0.975701 |
| H | -1.696363 | -3.023418 | -0.796678 |
| H | -2.270502 | -4.576020 | -0.158595 |
| H | -2.232250 | -4.297607 | -1.920793 |
| C | 2.430945 | -1.262751 | -4.066658 |
| C | 3.251093 | -0.521342 | -2.993089 |
| H | 2.606664 | -0.244007 | -2.148356 |
| H | 3.688274 | 0.393509 | -3.417522 |
| H | 4.079572 | -1.137262 | -2.615386 |
| C | 3.346985 | -1.661956 | -5.236818 |
| H | 4.194523 | -2.279687 | -4.907946 |
| H | 3.763107 | -0.759895 | -5.708102 |
| H | 2.783131 | -2.221877 | -5.996775 |
| C | 1.348774 | -0.314082 | -4.602718 |
| H | 0.740780 | -0.795087 | -5.379445 |
| H | 1.832402 | 0.569663 | -5.041852 |
| H | 0.687122 | 0.027565 | -3.795375 |
| C | -1.030015 | -3.599067 | -4.702917 |
| H | -2.062929 | -3.990818 | -4.692206 |
| H | -0.395387 | -4.414262 | -4.328623 |
| C | -0.626362 | -3.253557 | -6.137514 |
| H | -0.770201 | -4.127267 | -6.790560 |
| H | 0.431701 | -2.962500 | -6.180815 |
| H | -1.230592 | -2.431458 | -6.548187 |
| P | 1.319829 | -0.806633 | 3.091212 |
| N | 0.525447 | -0.398715 | 1.799552 |
| N | 2.775309 | -1.698295 | 2.968117 |
| N | 0.603954 | -1.951124 | 4.112849 |
| N | 1.728957 | 0.557952 | 3.991141 |
| C | 2.513410 | -3.110842 | 3.248018 |
| H | 3.424175 | -3.611079 | 3.608900 |
| H | 2.159435 | -3.653034 | 2.351825 |
| C | 1.431555 | -3.131475 | 4.327021 |
| H | 0.840412 | -4.056349 | 4.238571 |
| H | 1.886113 | -3.122773 | 5.336867 |
| C | 3.826092 | -1.386330 | 1.959058 |
| C | 3.499442 | -2.014848 | 0.590022 |
| H | 3.463106 | -3.112525 | 0.646705 |
| H | 4.277697 | -1.747169 | -0.139637 |
| H | 2.530430 | -1.657630 | 0.213775 |
| C | 5.172192 | -1.929701 | 2.471053 |
| H | 5.396020 | -1.525777 | 3.468971 |
| H | 5.977736 | -1.629691 | 1.785513 |
| H | 5.183219 | -3.027186 | 2.527820 |
| C | 3.959716 | 0.132799 | 1.790021 |
| H | 3.023995 | 0.577911 | 1.428241 |
| H | 4.745371 | 0.343643 | 1.050658 |
| H | 4.233888 | 0.614640 | 2.738031 |
| C | -0.846149 | -2.005709 | 4.440882 |
| C | -1.595865 | -2.832916 | 3.381703 |
| H | -1.476663 | -2.372591 | 2.392329 |
| H | -2.671035 | -2.884787 | 3.603085 |
| H | -1.206248 | -3.861489 | 3.334629 |
| C | -1.431827 | -0.586885 | 4.495568 |
| H | -0.936053 | 0.017674 | 5.267146 |
| H | -2.501959 | -0.650577 | 4.730704 |
| H | -1.334591 | -0.076660 | 3.528841 |
| C | -1.022492 | -2.644649 | 5.829560 |
| H | -0.678047 | -3.688033 | 5.855770 |
| H | -2.088246 | -2.642349 | 6.098129 |
| H | -0.472206 | -2.079151 | 6.596184 |
| C | 2.495814 | 0.407408 | 5.227168 |
| H | 3.361165 | 1.095399 | 5.200738 |
| H | 2.922088 | -0.605262 | 5.224596 |
| C | 1.702387 | 0.636084 | 6.514499 |
| H | 0.891922 | -0.099049 | 6.609606 |
| H | 1.258403 | 1.641669 | 6.551994 |
| H | 2.363783 | 0.532799 | 7.387565 |
| C | 1.144580 | 1.865024 | 3.703045 |
| H | 0.340323 | 2.101775 | 4.426984 |
| H | 0.665499 | 1.781464 | 2.718816 |
| C | 2.159563 | 3.007574 | 3.687189 |
| H | 2.947114 | 2.828901 | 2.941049 |
| H | 2.641810 | 3.158379 | 4.664300 |
| H | 1.647755 | 3.946685 | 3.429817 |
| P | -0.191917 | 3.624914 | -0.902932 |
| N | -0.285997 | 2.092080 | -0.582900 |
| N | -0.776419 | 4.710979 | 0.265074 |
| N | 1.340991 | 4.386857 | -0.959692 |
| N | -0.913788 | 3.965983 | -2.384974 |
| C | 0.250662 | 5.606978 | 0.781254 |
| H | 0.112634 | 6.635771 | 0.396379 |
| H | 0.225626 | 5.660359 | 1.881930 |
| C | 1.592686 | 5.036020 | 0.328806 |
| H | 1.969899 | 4.321730 | 1.083939 |
| H | 2.335591 | 5.839441 | 0.221836 |
| C | -2.048910 | 4.554858 | 1.013511 |
| C | -3.117167 | 3.917099 | 0.114281 |
| H | -3.367148 | 4.567854 | -0.733313 |
| H | -4.030962 | 3.742744 | 0.699322 |
| H | -2.779853 | 2.949676 | -0.277778 |
| C | -1.829276 | 3.666475 | 2.253604 |
| H | -1.503991 | 2.663630 | 1.944432 |
| H | -2.755460 | 3.571259 | 2.839764 |
| H | -1.057145 | 4.088785 | 2.914055 |
| C | -2.555229 | 5.942341 | 1.445130 |
| H | -1.878527 | 6.430895 | 2.160117 |
| H | -3.534103 | 5.839055 | 1.934251 |
| H | -2.674926 | 6.603265 | 0.574186 |
| C | 2.515203 | 3.761333 | -1.636942 |
| C | 2.075322 | 3.123493 | -2.960509 |
| H | 1.377330 | 2.293845 | -2.789882 |
| H | 2.960269 | 2.723396 | -3.474612 |
| H | 1.596435 | 3.860698 | -3.618470 |
| C | 3.166773 | 2.680790 | -0.752933 |
| H | 3.563804 | 3.100761 | 0.182269 |
| H | 4.004421 | 2.205705 | -1.283458 |
| H | 2.428837 | 1.907952 | -0.499545 |
| C | 3.538231 | 4.865988 | -1.954348 |
| H | 3.071579 | 5.665190 | -2.548251 |
| H | 4.370678 | 4.442387 | -2.534240 |
| H | 3.967554 | 5.310649 | -1.045680 |
| C | -0.842930 | 5.313952 | -2.949146 |
| H | -0.506967 | 5.242686 | -3.999813 |
| H | -0.045423 | 5.848543 | -2.414606 |
| C | -2.142006 | 6.119064 | -2.885329 |
| H | -2.971080 | 5.607738 | -3.395739 |
| H | -2.002884 | 7.093973 | -3.375853 |
| H | -2.439298 | 6.300369 | -1.843684 |
| C | -1.779221 | 2.993444 | -3.052092 |
| H | -1.737123 | 2.076446 | -2.448985 |
| H | -2.829774 | 3.339562 | -3.028622 |
| C | -1.379080 | 2.675837 | -4.493235 |
| H | -2.057890 | 1.912616 | -4.901778 |
| H | -0.355642 | 2.280875 | -4.543079 |
| H | -1.441469 | 3.555625 | -5.150494 |
| C | -1.871043 | -1.384148 | -3.905649 |
| H | -1.745023 | -0.918792 | -4.902016 |
| H | -1.582231 | -0.625133 | -3.166212 |
| C | -3.336507 | -1.766775 | -3.700827 |
| H | -3.689417 | -2.490908 | -4.449621 |
| H | -3.969575 | -0.871297 | -3.785699 |
| H | -3.494219 | -2.199357 | -2.703458 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |