| Title: | /angle-scan 140-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495343 |
| 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 140-nbo | |||
| Np | -0.429798 | 0.051004 | -0.060348 |
| C | -2.883919 | -0.060611 | 0.162652 |
| H | -2.929400 | 1.046083 | 0.146424 |
| H | -2.984451 | -0.417724 | -0.884335 |
| C | -3.901904 | -0.620148 | 1.046062 |
| C | -4.424130 | -1.923984 | 0.871189 |
| H | -4.098914 | -2.510308 | 0.008733 |
| C | -5.332883 | -2.477523 | 1.770197 |
| H | -5.708086 | -3.489595 | 1.598731 |
| C | -5.770820 | -1.751161 | 2.883661 |
| H | -6.483305 | -2.184559 | 3.587172 |
| C | -5.288481 | -0.449475 | 3.064379 |
| H | -5.629552 | 0.143914 | 3.916739 |
| C | -4.378723 | 0.102783 | 2.166083 |
| H | -4.009912 | 1.119626 | 2.327635 |
| P | 0.350619 | -2.808515 | -2.264217 |
| N | 0.154801 | -1.523854 | -1.386407 |
| N | 0.469007 | -4.307366 | -1.491443 |
| N | 1.843687 | -3.023531 | -3.089571 |
| N | -0.888363 | -2.945302 | -3.395167 |
| C | 1.721600 | -5.000639 | -1.772638 |
| H | 1.571229 | -5.818073 | -2.504721 |
| H | 2.144707 | -5.445836 | -0.859133 |
| C | 2.680176 | -3.952015 | -2.328086 |
| H | 3.209497 | -3.452802 | -1.493706 |
| H | 3.433617 | -4.422827 | -2.976702 |
| C | -0.379418 | -4.774332 | -0.364857 |
| C | 0.272429 | -4.378059 | 0.972936 |
| H | 1.283941 | -4.802918 | 1.062791 |
| H | -0.322297 | -4.744816 | 1.822610 |
| H | 0.347829 | -3.283914 | 1.045902 |
| C | -0.531332 | -6.303189 | -0.452571 |
| H | -0.969913 | -6.594331 | -1.418307 |
| H | -1.199317 | -6.652882 | 0.347190 |
| H | 0.427911 | -6.826562 | -0.334913 |
| C | -1.778420 | -4.151976 | -0.445603 |
| H | -1.731722 | -3.055981 | -0.409401 |
| H | -2.375135 | -4.490329 | 0.412498 |
| H | -2.293148 | -4.449464 | -1.369439 |
| C | 2.536316 | -1.891200 | -3.770308 |
| C | 3.353528 | -1.044555 | -2.774717 |
| H | 2.696955 | -0.639757 | -1.992778 |
| H | 3.834476 | -0.206480 | -3.298815 |
| H | 4.148517 | -1.632837 | -2.294849 |
| C | 3.469261 | -2.469220 | -4.848800 |
| H | 4.281164 | -3.070663 | -4.416318 |
| H | 3.934645 | -1.650010 | -5.415537 |
| H | 2.905486 | -3.100315 | -5.550833 |
| C | 1.506960 | -0.983811 | -4.459764 |
| H | 0.900085 | -1.541985 | -5.183972 |
| H | 2.036429 | -0.184741 | -4.997352 |
| H | 0.840095 | -0.512672 | -3.725322 |
| C | -1.020517 | -4.157851 | -4.202608 |
| H | -2.079000 | -4.473589 | -4.195916 |
| H | -0.464830 | -4.956461 | -3.691421 |
| C | -0.529274 | -4.033823 | -5.646341 |
| H | -0.707984 | -4.974519 | -6.188300 |
| H | 0.548234 | -3.822596 | -5.669119 |
| H | -1.052481 | -3.234479 | -6.191316 |
| P | 1.240650 | -0.363845 | 3.215458 |
| N | 0.560283 | -0.091247 | 1.827128 |
| N | 2.657500 | -1.319406 | 3.299776 |
| N | 0.405715 | -1.342901 | 4.313770 |
| N | 1.650252 | 1.090518 | 3.960727 |
| C | 2.313275 | -2.672331 | 3.741027 |
| H | 3.175765 | -3.155418 | 4.223394 |
| H | 1.990009 | -3.312704 | 2.899817 |
| C | 1.166916 | -2.510839 | 4.738200 |
| H | 0.543125 | -3.418334 | 4.732883 |
| H | 1.557836 | -2.382009 | 5.766395 |
| C | 3.770030 | -1.187094 | 2.315859 |
| C | 3.478243 | -1.972847 | 1.021451 |
| H | 3.390823 | -3.052129 | 1.213431 |
| H | 4.299508 | -1.830731 | 0.303676 |
| H | 2.543568 | -1.629943 | 0.555738 |
| C | 5.060214 | -1.718746 | 2.965053 |
| H | 5.256726 | -1.198546 | 3.913738 |
| H | 5.911950 | -1.547272 | 2.291238 |
| H | 5.011791 | -2.798852 | 3.162386 |
| C | 3.987763 | 0.290769 | 1.964348 |
| H | 3.096526 | 0.723820 | 1.492466 |
| H | 4.823220 | 0.371116 | 1.254309 |
| H | 4.232490 | 0.878690 | 2.859018 |
| C | -1.061153 | -1.295637 | 4.561351 |
| C | -1.791842 | -2.235480 | 3.585497 |
| H | -1.609942 | -1.918384 | 2.550167 |
| H | -2.877503 | -2.221537 | 3.757117 |
| H | -1.441589 | -3.272912 | 3.698449 |
| C | -1.585789 | 0.136764 | 4.383306 |
| H | -1.103196 | 0.827926 | 5.087682 |
| H | -2.667854 | 0.145003 | 4.566682 |
| H | -1.418539 | 0.498904 | 3.360568 |
| C | -1.339020 | -1.726333 | 6.012238 |
| H | -1.041936 | -2.767335 | 6.202706 |
| H | -2.416543 | -1.648933 | 6.213811 |
| H | -0.806830 | -1.078947 | 6.724894 |
| C | 2.339013 | 1.077233 | 5.250516 |
| H | 3.229974 | 1.729356 | 5.190301 |
| H | 2.725765 | 0.059965 | 5.402404 |
| C | 1.482638 | 1.493950 | 6.447239 |
| H | 0.636667 | 0.806230 | 6.580639 |
| H | 1.081503 | 2.511674 | 6.332948 |
| H | 2.086808 | 1.477248 | 7.366491 |
| C | 1.138266 | 2.368042 | 3.470815 |
| H | 0.326446 | 2.738707 | 4.126668 |
| H | 0.683132 | 2.165268 | 2.492383 |
| C | 2.206767 | 3.451648 | 3.328494 |
| H | 3.000388 | 3.137557 | 2.635602 |
| H | 2.674697 | 3.712185 | 4.289339 |
| H | 1.746905 | 4.369209 | 2.932403 |
| P | -0.070739 | 3.471117 | -1.454386 |
| N | -0.221784 | 1.997679 | -0.940578 |
| N | -0.693087 | 4.711610 | -0.474743 |
| N | 1.482300 | 4.190589 | -1.521797 |
| N | -0.700847 | 3.622639 | -3.007888 |
| C | 0.324109 | 5.659518 | -0.036391 |
| H | 0.230816 | 6.622594 | -0.574303 |
| H | 0.239367 | 5.873663 | 1.041254 |
| C | 1.675740 | 5.009202 | -0.322655 |
| H | 1.990055 | 4.400942 | 0.546097 |
| H | 2.443853 | 5.777189 | -0.494207 |
| C | -1.994080 | 4.656387 | 0.238644 |
| C | -3.029077 | 3.897481 | -0.605128 |
| H | -3.234784 | 4.421248 | -1.547705 |
| H | -3.969293 | 3.815975 | -0.042081 |
| H | -2.688597 | 2.880885 | -0.838886 |
| C | -1.823956 | 3.951938 | 1.599164 |
| H | -1.481926 | 2.918888 | 1.448800 |
| H | -2.773882 | 3.930160 | 2.153873 |
| H | -1.082662 | 4.470529 | 2.225860 |
| C | -2.513532 | 6.088929 | 0.452897 |
| H | -1.860351 | 6.675841 | 1.113706 |
| H | -3.508216 | 6.052287 | 0.919102 |
| H | -2.603345 | 6.620226 | -0.505908 |
| C | 2.675484 | 3.451835 | -2.031484 |
| C | 2.293335 | 2.636935 | -3.273477 |
| H | 1.564835 | 1.853756 | -3.026968 |
| H | 3.194827 | 2.150645 | -3.671879 |
| H | 1.871070 | 3.279822 | -4.057117 |
| C | 3.249244 | 2.499002 | -0.964515 |
| H | 3.614523 | 3.043379 | -0.081841 |
| H | 4.095948 | 1.929906 | -1.374784 |
| H | 2.476940 | 1.789916 | -0.637400 |
| C | 3.743693 | 4.479885 | -2.443137 |
| H | 3.333155 | 5.190376 | -3.175040 |
| H | 4.597692 | 3.961575 | -2.902088 |
| H | 4.129524 | 5.046551 | -1.584258 |
| C | -0.583288 | 4.887575 | -3.732956 |
| H | -0.211674 | 4.679780 | -4.752964 |
| H | 0.205281 | 5.473054 | -3.239624 |
| C | -1.868589 | 5.712964 | -3.817735 |
| H | -2.686976 | 5.155376 | -4.296064 |
| H | -1.693688 | 6.620413 | -4.414602 |
| H | -2.201144 | 6.020506 | -2.817084 |
| C | -1.551077 | 2.582126 | -3.585915 |
| H | -1.559724 | 1.754147 | -2.864116 |
| H | -2.593820 | 2.943325 | -3.666995 |
| C | -1.081967 | 2.069278 | -4.947842 |
| H | -1.754983 | 1.269130 | -5.290053 |
| H | -0.066492 | 1.655509 | -4.887400 |
| H | -1.088708 | 2.854860 | -5.717628 |
| C | -1.766482 | -1.822419 | -3.718929 |
| H | -1.634097 | -1.533359 | -4.778941 |
| H | -1.423485 | -0.970174 | -3.116762 |
| C | -3.245970 | -2.082225 | -3.437026 |
| H | -3.649060 | -2.907617 | -4.041804 |
| H | -3.833874 | -1.183149 | -3.673838 |
| H | -3.407197 | -2.322757 | -2.377473 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |