| Title: | /angle-scan expt-angle-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495347 |
| 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 expt-angle-nbo | |||
| Np | -0.511389 | 0.025720 | -0.032080 |
| C | -3.020815 | -0.105492 | -0.118043 |
| H | -3.199748 | 0.982295 | -0.104412 |
| H | -3.186789 | -0.481522 | -1.141152 |
| C | -3.814219 | -0.806246 | 0.888645 |
| C | -4.272628 | -2.133737 | 0.700723 |
| H | -4.056426 | -2.633914 | -0.246274 |
| C | -5.003740 | -2.805575 | 1.677214 |
| H | -5.341436 | -3.827384 | 1.486244 |
| C | -5.318822 | -2.182531 | 2.890529 |
| H | -5.898137 | -2.705955 | 3.652692 |
| C | -4.884939 | -0.867820 | 3.098164 |
| H | -5.128037 | -0.356511 | 4.033303 |
| C | -4.147803 | -0.198100 | 2.124735 |
| H | -3.819062 | 0.828874 | 2.309404 |
| P | 0.337430 | -2.396005 | -2.681023 |
| N | 0.115205 | -1.258857 | -1.623996 |
| N | 0.538503 | -3.982638 | -2.133931 |
| N | 1.810209 | -2.429420 | -3.566720 |
| N | -0.923468 | -2.428776 | -3.796494 |
| C | 1.803464 | -4.579660 | -2.545692 |
| H | 1.657237 | -5.294280 | -3.379503 |
| H | 2.274233 | -5.129789 | -1.716063 |
| C | 2.704494 | -3.426965 | -2.978535 |
| H | 3.253088 | -3.034038 | -2.101572 |
| H | 3.443923 | -3.772391 | -3.715890 |
| C | -0.276584 | -4.658542 | -1.092800 |
| C | 0.379671 | -4.460968 | 0.286010 |
| H | 1.407850 | -4.853739 | 0.294064 |
| H | -0.186655 | -4.986646 | 1.068897 |
| H | 0.415137 | -3.391891 | 0.539730 |
| C | -0.374619 | -6.157996 | -1.425711 |
| H | -0.814312 | -6.306155 | -2.422972 |
| H | -1.019572 | -6.656920 | -0.688667 |
| H | 0.604409 | -6.656823 | -1.400066 |
| C | -1.698656 | -4.086090 | -1.059730 |
| H | -1.692999 | -3.006290 | -0.862152 |
| H | -2.264963 | -4.571653 | -0.253225 |
| H | -2.220643 | -4.262246 | -2.010040 |
| C | 2.438578 | -1.185130 | -4.096356 |
| C | 3.258639 | -0.459076 | -3.012252 |
| H | 2.614900 | -0.196889 | -2.162206 |
| H | 3.693112 | 0.463471 | -3.422712 |
| H | 4.089225 | -1.079038 | -2.645914 |
| C | 3.353836 | -1.564779 | -5.273583 |
| H | 4.202827 | -2.186054 | -4.955247 |
| H | 3.767860 | -0.654931 | -5.731557 |
| H | 2.789876 | -2.114055 | -6.041204 |
| C | 1.354194 | -0.230064 | -4.616478 |
| H | 0.747359 | -0.699383 | -5.401207 |
| H | 1.835724 | 0.662063 | -5.040735 |
| H | 0.691548 | 0.096300 | -3.803607 |
| C | -1.011758 | -3.517484 | -4.769410 |
| H | -2.038528 | -3.925260 | -4.755628 |
| H | -0.361155 | -4.329106 | -4.415639 |
| C | -0.627750 | -3.141747 | -6.201693 |
| H | -0.766045 | -4.006245 | -6.868019 |
| H | 0.425626 | -2.834979 | -6.251106 |
| H | -1.247629 | -2.321459 | -6.592204 |
| P | 1.323338 | -0.869331 | 3.071587 |
| N | 0.521585 | -0.442782 | 1.790629 |
| N | 2.780614 | -1.754991 | 2.927802 |
| N | 0.615389 | -2.032551 | 4.077695 |
| N | 1.732873 | 0.480494 | 3.993263 |
| C | 2.523668 | -3.172791 | 3.184213 |
| H | 3.437097 | -3.676543 | 3.533291 |
| H | 2.168210 | -3.700591 | 2.280070 |
| C | 1.445703 | -3.215255 | 4.266668 |
| H | 0.855829 | -4.139438 | 4.163249 |
| H | 1.903980 | -3.224530 | 5.274805 |
| C | 3.827869 | -1.422228 | 1.921876 |
| C | 3.499098 | -2.026206 | 0.542442 |
| H | 3.463764 | -3.124777 | 0.579467 |
| H | 4.275956 | -1.744775 | -0.183525 |
| H | 2.529231 | -1.663013 | 0.174211 |
| C | 5.176659 | -1.971683 | 2.420175 |
| H | 5.401680 | -1.586653 | 3.425259 |
| H | 5.979753 | -1.656111 | 1.738771 |
| H | 5.190870 | -3.070046 | 2.455477 |
| C | 3.957493 | 0.100065 | 1.780212 |
| H | 3.019614 | 0.549622 | 1.429570 |
| H | 4.740178 | 0.326244 | 1.042232 |
| H | 4.233703 | 0.565134 | 2.735964 |
| C | -0.832683 | -2.094983 | 4.412426 |
| C | -1.587123 | -2.904873 | 3.343343 |
| H | -1.474028 | -2.427371 | 2.361378 |
| H | -2.660934 | -2.961416 | 3.569959 |
| H | -1.196919 | -3.932132 | 3.276196 |
| C | -1.420639 | -0.678400 | 4.493909 |
| H | -0.923187 | -0.086165 | 5.273884 |
| H | -2.489922 | -0.747847 | 4.731521 |
| H | -1.328239 | -0.151326 | 3.535780 |
| C | -1.000719 | -2.757884 | 5.790852 |
| H | -0.654712 | -3.801053 | 5.797210 |
| H | -2.064971 | -2.761553 | 6.065288 |
| H | -0.446931 | -2.204865 | 6.564016 |
| C | 2.504687 | 0.310638 | 5.223627 |
| H | 3.369865 | 0.999114 | 5.204663 |
| H | 2.931074 | -0.701778 | 5.203486 |
| C | 1.716401 | 0.518924 | 6.517541 |
| H | 0.907220 | -0.218544 | 6.605048 |
| H | 1.271352 | 1.523264 | 6.571971 |
| H | 2.381586 | 0.403352 | 7.386185 |
| C | 1.147118 | 1.791690 | 3.727943 |
| H | 0.343301 | 2.015405 | 4.456501 |
| H | 0.667368 | 1.724478 | 2.742818 |
| C | 2.160894 | 2.935425 | 3.730580 |
| H | 2.947998 | 2.770335 | 2.980873 |
| H | 2.643706 | 3.070390 | 4.709724 |
| H | 1.647759 | 3.878092 | 3.489424 |
| P | -0.206777 | 3.634593 | -0.822840 |
| N | -0.291501 | 2.096429 | -0.527375 |
| N | -0.787053 | 4.699145 | 0.366801 |
| N | 1.322611 | 4.403350 | -0.878487 |
| N | -0.941141 | 3.996661 | -2.293711 |
| C | 0.239757 | 5.592280 | 0.888457 |
| H | 0.094090 | 6.626000 | 0.519924 |
| H | 0.222679 | 5.629308 | 1.989952 |
| C | 1.581002 | 5.034484 | 0.417564 |
| H | 1.967361 | 4.310899 | 1.159103 |
| H | 2.319242 | 5.843002 | 0.316963 |
| C | -2.053305 | 4.526800 | 1.122257 |
| C | -3.124169 | 3.892971 | 0.223604 |
| H | -3.381792 | 4.549648 | -0.617101 |
| H | -4.033886 | 3.709387 | 0.812190 |
| H | -2.784124 | 2.930438 | -0.177917 |
| C | -1.819908 | 3.623851 | 2.349081 |
| H | -1.492564 | 2.626701 | 2.024067 |
| H | -2.741071 | 3.516874 | 2.941096 |
| H | -1.044584 | 4.040881 | 3.009103 |
| C | -2.564144 | 5.905943 | 1.574621 |
| H | -1.884616 | 6.389645 | 2.290231 |
| H | -3.538607 | 5.791193 | 2.069958 |
| H | -2.694248 | 6.576708 | 0.712741 |
| C | 2.494266 | 3.792383 | -1.573355 |
| C | 2.047436 | 3.174672 | -2.904109 |
| H | 1.353293 | 2.340013 | -2.742306 |
| H | 2.930102 | 2.785691 | -3.430511 |
| H | 1.561852 | 3.920904 | -3.546812 |
| C | 3.154776 | 2.699569 | -0.711288 |
| H | 3.555524 | 3.105300 | 0.228610 |
| H | 3.991168 | 2.236707 | -1.254449 |
| H | 2.421056 | 1.919840 | -0.466978 |
| C | 3.511819 | 4.905216 | -1.879480 |
| H | 3.038591 | 5.712999 | -2.456325 |
| H | 4.341132 | 4.493911 | -2.472578 |
| H | 3.946598 | 5.335624 | -0.966558 |
| C | -0.880622 | 5.354381 | -2.835238 |
| H | -0.547807 | 5.303264 | -3.888101 |
| H | -0.084705 | 5.884953 | -2.294418 |
| C | -2.184689 | 6.149673 | -2.753319 |
| H | -3.011823 | 5.642244 | -3.270698 |
| H | -2.053348 | 7.134244 | -3.226385 |
| H | -2.480320 | 6.310060 | -1.707763 |
| C | -1.805997 | 3.031381 | -2.972033 |
| H | -1.754134 | 2.103714 | -2.386433 |
| H | -2.858353 | 3.370674 | -2.934162 |
| C | -1.415276 | 2.742706 | -4.421787 |
| H | -2.092983 | 1.983243 | -4.838978 |
| H | -0.390043 | 2.354553 | -4.486863 |
| H | -1.487759 | 3.634037 | -5.062262 |
| C | -1.864200 | -1.319512 | -3.937224 |
| H | -1.724276 | -0.821382 | -4.915871 |
| H | -1.593800 | -0.582705 | -3.168961 |
| C | -3.330372 | -1.718514 | -3.772408 |
| H | -3.666994 | -2.412141 | -4.556794 |
| H | -3.966925 | -0.823397 | -3.829836 |
| H | -3.502152 | -2.193601 | -2.796810 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |