| Title: | /angle-scan 105-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495360 |
| 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 105-nbo | |||
| Np | -0.620469 | -0.001118 | -0.024989 |
| C | -3.112663 | 0.018946 | -0.524971 |
| H | -3.305415 | 1.090760 | -0.677506 |
| H | -3.315775 | -0.545860 | -1.442652 |
| C | -3.740437 | -0.537667 | 0.665478 |
| C | -4.173808 | -1.889496 | 0.724996 |
| H | -4.061919 | -2.513989 | -0.164789 |
| C | -4.774169 | -2.419355 | 1.863158 |
| H | -5.110950 | -3.459096 | 1.855266 |
| C | -4.959946 | -1.635695 | 3.008660 |
| H | -5.438765 | -2.051076 | 3.896787 |
| C | -4.519920 | -0.307842 | 2.987612 |
| H | -4.647513 | 0.322798 | 3.871137 |
| C | -3.919061 | 0.226426 | 1.850651 |
| H | -3.603849 | 1.271570 | 1.854149 |
| P | 0.270855 | -1.922301 | -3.028092 |
| N | 0.060781 | -0.952852 | -1.813910 |
| N | 0.421275 | -3.578798 | -2.726422 |
| N | 1.750634 | -1.866930 | -3.899921 |
| N | -0.971371 | -1.756735 | -4.154881 |
| C | 1.670524 | -4.148173 | -3.214492 |
| H | 1.510084 | -4.733958 | -4.141209 |
| H | 2.120145 | -4.824115 | -2.469968 |
| C | 2.609159 | -2.973537 | -3.477928 |
| H | 3.176696 | -2.737039 | -2.558990 |
| H | 3.331849 | -3.230031 | -4.266726 |
| C | -0.442104 | -4.387762 | -1.830113 |
| C | 0.179589 | -4.439226 | -0.422581 |
| H | 1.195947 | -4.860380 | -0.458097 |
| H | -0.420523 | -5.071062 | 0.248720 |
| H | 0.238940 | -3.429800 | 0.009213 |
| C | -0.571702 | -5.810098 | -2.404702 |
| H | -0.981494 | -5.781673 | -3.425072 |
| H | -1.254437 | -6.399750 | -1.776721 |
| H | 0.391744 | -6.338239 | -2.431534 |
| C | -1.850591 | -3.785593 | -1.741280 |
| H | -1.825261 | -2.749068 | -1.380392 |
| H | -2.449098 | -4.377209 | -1.034659 |
| H | -2.350284 | -3.797127 | -2.719279 |
| C | 2.420792 | -0.578857 | -4.235744 |
| C | 3.263541 | -0.056091 | -3.056393 |
| H | 2.628360 | 0.095336 | -2.173519 |
| H | 3.731821 | 0.902208 | -3.322463 |
| H | 4.071061 | -0.753706 | -2.793470 |
| C | 3.324506 | -0.802789 | -5.460878 |
| H | 4.153445 | -1.491439 | -5.244661 |
| H | 3.766795 | 0.153135 | -5.776374 |
| H | 2.743965 | -1.211026 | -6.300754 |
| C | 1.369157 | 0.479571 | -4.598715 |
| H | 0.757590 | 0.162383 | -5.452890 |
| H | 1.879199 | 1.414534 | -4.869979 |
| H | 0.707140 | 0.688020 | -3.747338 |
| C | -1.046960 | -2.677254 | -5.289247 |
| H | -2.061535 | -3.114188 | -5.329664 |
| H | -0.367021 | -3.514100 | -5.081149 |
| C | -0.700046 | -2.064902 | -6.647135 |
| H | -0.824856 | -2.816098 | -7.441133 |
| H | 0.342744 | -1.720313 | -6.662795 |
| H | -1.350371 | -1.212662 | -6.892987 |
| P | 1.241744 | -1.494296 | 2.830125 |
| N | 0.400749 | -0.908450 | 1.640537 |
| N | 2.723756 | -2.302753 | 2.535281 |
| N | 0.599970 | -2.821192 | 3.665319 |
| N | 1.625724 | -0.287428 | 3.942285 |
| C | 2.512243 | -3.749684 | 2.576602 |
| H | 3.449581 | -4.273595 | 2.814351 |
| H | 2.134966 | -4.144404 | 1.614529 |
| C | 1.477660 | -3.983332 | 3.674010 |
| H | 0.919058 | -4.909887 | 3.467567 |
| H | 1.972937 | -4.105643 | 4.657428 |
| C | 3.745969 | -1.790701 | 1.582072 |
| C | 3.407560 | -2.178289 | 0.130114 |
| H | 3.384908 | -3.270058 | -0.000883 |
| H | 4.173844 | -1.779233 | -0.550276 |
| H | 2.429932 | -1.773945 | -0.168584 |
| C | 5.115643 | -2.376938 | 1.969781 |
| H | 5.344876 | -2.155942 | 3.022246 |
| H | 5.899954 | -1.930743 | 1.341591 |
| H | 5.160111 | -3.465337 | 1.823122 |
| C | 3.838607 | -0.263296 | 1.682691 |
| H | 2.884011 | 0.212313 | 1.423734 |
| H | 4.600462 | 0.097845 | 0.977586 |
| H | 4.123592 | 0.050478 | 2.695732 |
| C | -0.816511 | -2.978186 | 4.079710 |
| C | -1.601726 | -3.716540 | 2.980700 |
| H | -1.601659 | -3.124208 | 2.056456 |
| H | -2.646431 | -3.872466 | 3.283643 |
| H | -1.157257 | -4.700726 | 2.767241 |
| C | -1.459912 | -1.607367 | 4.328575 |
| H | -0.949218 | -1.067754 | 5.137531 |
| H | -2.511393 | -1.749124 | 4.610079 |
| H | -1.445070 | -0.985209 | 3.424722 |
| C | -0.870894 | -3.780030 | 5.392652 |
| H | -0.486717 | -4.803138 | 5.273247 |
| H | -1.913360 | -3.855531 | 5.732628 |
| H | -0.287027 | -3.282347 | 6.180795 |
| C | 2.432567 | -0.614514 | 5.116891 |
| H | 3.317284 | 0.049274 | 5.147589 |
| H | 2.828732 | -1.628360 | 4.969614 |
| C | 1.692060 | -0.533289 | 6.452283 |
| H | 0.855964 | -1.245017 | 6.482797 |
| H | 1.289612 | 0.472836 | 6.640277 |
| H | 2.378248 | -0.775592 | 7.277300 |
| C | 1.027876 | 1.042985 | 3.874023 |
| H | 0.233055 | 1.152579 | 4.637635 |
| H | 0.534973 | 1.115373 | 2.895885 |
| C | 2.032912 | 2.183952 | 4.025604 |
| H | 2.805348 | 2.138334 | 3.244962 |
| H | 2.534094 | 2.179216 | 5.004927 |
| H | 1.507018 | 3.145270 | 3.933012 |
| P | -0.118696 | 3.668014 | -0.221711 |
| N | -0.230337 | 2.107768 | -0.103373 |
| N | -0.674291 | 4.603285 | 1.082994 |
| N | 1.421379 | 4.419167 | -0.196370 |
| N | -0.854416 | 4.224731 | -1.631534 |
| C | 0.367957 | 5.412657 | 1.700202 |
| H | 0.240102 | 6.484314 | 1.452797 |
| H | 0.353021 | 5.324034 | 2.799030 |
| C | 1.698209 | 4.890992 | 1.161408 |
| H | 2.078348 | 4.082173 | 1.812833 |
| H | 2.447402 | 5.695344 | 1.148658 |
| C | -1.955282 | 4.401114 | 1.801902 |
| C | -3.024644 | 3.865834 | 0.839483 |
| H | -3.243214 | 4.587300 | 0.042300 |
| H | -3.953522 | 3.674054 | 1.394388 |
| H | -2.705021 | 2.924041 | 0.375292 |
| C | -1.759857 | 3.397704 | 2.955097 |
| H | -1.437694 | 2.426305 | 2.556626 |
| H | -2.694329 | 3.254757 | 3.518091 |
| H | -0.994586 | 3.749106 | 3.663185 |
| C | -2.443109 | 5.750786 | 2.357289 |
| H | -1.759912 | 6.161617 | 3.113851 |
| H | -3.424515 | 5.618949 | 2.834436 |
| H | -2.549819 | 6.489994 | 1.549885 |
| C | 2.578161 | 3.897623 | -0.979885 |
| C | 2.112133 | 3.486083 | -2.381417 |
| H | 1.403201 | 2.649508 | -2.336407 |
| H | 2.983714 | 3.160449 | -2.965929 |
| H | 1.638301 | 4.326416 | -2.905692 |
| C | 3.222254 | 2.681339 | -0.289733 |
| H | 3.619679 | 2.937848 | 0.702866 |
| H | 4.057985 | 2.295403 | -0.891280 |
| H | 2.477663 | 1.883509 | -0.169628 |
| C | 3.613391 | 5.025689 | -1.132322 |
| H | 3.148850 | 5.919684 | -1.573222 |
| H | 4.425145 | 4.693095 | -1.794981 |
| H | 4.070518 | 5.305369 | -0.172992 |
| C | -0.780029 | 5.642080 | -1.985853 |
| H | -0.357940 | 5.737616 | -3.003747 |
| H | -0.046245 | 6.108071 | -1.314301 |
| C | -2.105404 | 6.401917 | -1.917588 |
| H | -2.872643 | 5.954028 | -2.565741 |
| H | -1.957601 | 7.440570 | -2.248710 |
| H | -2.495645 | 6.425044 | -0.891133 |
| C | -1.698458 | 3.360356 | -2.454529 |
| H | -1.581605 | 2.343493 | -2.057202 |
| H | -2.765011 | 3.627186 | -2.324068 |
| C | -1.352991 | 3.372254 | -3.943687 |
| H | -2.002095 | 2.659482 | -4.472887 |
| H | -0.310535 | 3.071361 | -4.114305 |
| H | -1.506274 | 4.359740 | -4.403457 |
| C | -1.884331 | -0.616548 | -4.148256 |
| H | -1.641079 | 0.080178 | -4.974296 |
| H | -1.695093 | -0.074007 | -3.212717 |
| C | -3.360539 | -1.002399 | -4.233159 |
| H | -3.618443 | -1.466577 | -5.196625 |
| H | -3.983040 | -0.102682 | -4.123121 |
| H | -3.634450 | -1.702352 | -3.431306 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |