| Title: | /angle-scan 145-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495345 |
| 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 145-nbo | |||
| Np | -0.412344 | 0.049916 | -0.073961 |
| C | -2.850337 | -0.053934 | 0.174234 |
| H | -2.850711 | 1.054644 | 0.119027 |
| H | -2.908476 | -0.438301 | -0.868759 |
| C | -3.947270 | -0.538048 | 1.004945 |
| C | -4.503257 | -1.829746 | 0.846570 |
| H | -4.143521 | -2.462048 | 0.031597 |
| C | -5.485654 | -2.315564 | 1.706343 |
| H | -5.885231 | -3.320798 | 1.550709 |
| C | -5.964813 | -1.530676 | 2.761519 |
| H | -6.734203 | -1.911598 | 3.434824 |
| C | -5.448736 | -0.239516 | 2.922948 |
| H | -5.820404 | 0.398523 | 3.728907 |
| C | -4.466646 | 0.245931 | 2.062963 |
| H | -4.072550 | 1.255698 | 2.207864 |
| P | 0.370747 | -2.904719 | -2.144239 |
| N | 0.181968 | -1.582736 | -1.322302 |
| N | 0.441835 | -4.374226 | -1.311417 |
| N | 1.878183 | -3.178903 | -2.924807 |
| N | -0.845754 | -3.062215 | -3.296612 |
| C | 1.687709 | -5.100124 | -1.535665 |
| H | 1.539064 | -5.942081 | -2.239678 |
| H | 2.080751 | -5.517426 | -0.595987 |
| C | 2.678748 | -4.091037 | -2.107013 |
| H | 3.196364 | -3.568601 | -1.279472 |
| H | 3.439184 | -4.599788 | -2.717626 |
| C | -0.437951 | -4.777620 | -0.183988 |
| C | 0.192118 | -4.333730 | 1.149338 |
| H | 1.194537 | -4.769720 | 1.279119 |
| H | -0.426276 | -4.654107 | 2.000868 |
| H | 0.283978 | -3.238764 | 1.176854 |
| C | -0.613801 | -6.306280 | -0.208440 |
| H | -1.037027 | -6.632596 | -1.169767 |
| H | -1.304164 | -6.609704 | 0.591210 |
| H | 0.333693 | -6.839354 | -0.047386 |
| C | -1.824628 | -4.137637 | -0.322128 |
| H | -1.761298 | -3.041825 | -0.328642 |
| H | -2.445491 | -4.431844 | 0.535117 |
| H | -2.323374 | -4.464820 | -1.244720 |
| C | 2.607790 | -2.084904 | -3.629576 |
| C | 3.411689 | -1.211916 | -2.645746 |
| H | 2.741118 | -0.767261 | -1.898063 |
| H | 3.919437 | -0.402191 | -3.188908 |
| H | 4.184188 | -1.792663 | -2.122049 |
| C | 3.559873 | -2.719514 | -4.658393 |
| H | 4.350158 | -3.315420 | -4.180514 |
| H | 4.053630 | -1.930649 | -5.243885 |
| H | 3.005041 | -3.369424 | -5.350345 |
| C | 1.612404 | -1.190057 | -4.382353 |
| H | 1.015515 | -1.767502 | -5.099755 |
| H | 2.169315 | -0.421801 | -4.936926 |
| H | 0.934582 | -0.679017 | -3.685586 |
| C | -0.985393 | -4.302430 | -4.059732 |
| H | -2.051922 | -4.589223 | -4.075098 |
| H | -0.468389 | -5.094401 | -3.499695 |
| C | -0.445394 | -4.248959 | -5.490448 |
| H | -0.634429 | -5.204606 | -6.001925 |
| H | 0.637937 | -4.068911 | -5.485531 |
| H | -0.927491 | -3.456983 | -6.082182 |
| P | 1.181090 | -0.242929 | 3.247999 |
| N | 0.552493 | -0.017476 | 1.827448 |
| N | 2.574396 | -1.221244 | 3.416687 |
| N | 0.292256 | -1.157871 | 4.359049 |
| N | 1.597034 | 1.234592 | 3.942347 |
| C | 2.189871 | -2.545902 | 3.907771 |
| H | 3.027877 | -3.022940 | 4.437084 |
| H | 1.878003 | -3.217621 | 3.086895 |
| C | 1.018558 | -2.316992 | 4.861513 |
| H | 0.378018 | -3.212523 | 4.880776 |
| H | 1.381976 | -2.145759 | 5.893619 |
| C | 3.715863 | -1.155500 | 2.459156 |
| C | 3.442647 | -1.993242 | 1.193567 |
| H | 3.325993 | -3.060498 | 1.431430 |
| H | 4.286475 | -1.901200 | 0.494071 |
| H | 2.529204 | -1.651826 | 0.686609 |
| C | 4.976381 | -1.682419 | 3.167706 |
| H | 5.158281 | -1.122984 | 4.096747 |
| H | 5.849500 | -1.559512 | 2.510853 |
| H | 4.899606 | -2.751095 | 3.412721 |
| C | 3.973576 | 0.300419 | 2.047820 |
| H | 3.105059 | 0.728156 | 1.530844 |
| H | 4.830392 | 0.332128 | 1.359705 |
| H | 4.204794 | 0.923853 | 2.921804 |
| C | -1.179131 | -1.070973 | 4.566103 |
| C | -1.903922 | -2.046873 | 3.621504 |
| H | -1.698264 | -1.782021 | 2.575773 |
| H | -2.992415 | -2.009335 | 3.770945 |
| H | -1.572050 | -3.082526 | 3.791616 |
| C | -1.672417 | 0.358891 | 4.300038 |
| H | -1.195656 | 1.078105 | 4.979963 |
| H | -2.758583 | 0.395213 | 4.454709 |
| H | -1.472566 | 0.663416 | 3.264529 |
| C | -1.500813 | -1.420649 | 6.029804 |
| H | -1.228973 | -2.455644 | 6.280648 |
| H | -2.581068 | -1.312769 | 6.200278 |
| H | -0.973203 | -0.747276 | 6.721495 |
| C | 2.245688 | 1.264908 | 5.252497 |
| H | 3.154796 | 1.891346 | 5.190667 |
| H | 2.601080 | 0.246690 | 5.463308 |
| C | 1.364401 | 1.758317 | 6.400926 |
| H | 0.496043 | 1.099888 | 6.538338 |
| H | 0.995008 | 2.779714 | 6.227785 |
| H | 1.939206 | 1.768394 | 7.338913 |
| C | 1.126697 | 2.498875 | 3.381187 |
| H | 0.300369 | 2.911836 | 3.992087 |
| H | 0.701099 | 2.262291 | 2.397077 |
| C | 2.220135 | 3.556137 | 3.230813 |
| H | 3.030502 | 3.199099 | 2.579277 |
| H | 2.660337 | 3.848610 | 4.195575 |
| H | 1.791645 | 4.464273 | 2.781429 |
| P | 0.000632 | 3.407642 | -1.600762 |
| N | -0.177859 | 1.957295 | -1.033835 |
| N | -0.634324 | 4.690878 | -0.686357 |
| N | 1.561998 | 4.110040 | -1.657338 |
| N | -0.589177 | 3.502721 | -3.174492 |
| C | 0.379591 | 5.650894 | -0.267081 |
| H | 0.307016 | 6.589122 | -0.850330 |
| H | 0.270728 | 5.914411 | 0.797244 |
| C | 1.732457 | 4.978937 | -0.490622 |
| H | 2.019961 | 4.406843 | 0.411403 |
| H | 2.511088 | 5.733067 | -0.675934 |
| C | -1.949109 | 4.670197 | 0.003369 |
| C | -2.970765 | 3.878047 | -0.826263 |
| H | -3.152893 | 4.358533 | -1.796436 |
| H | -3.923358 | 3.828686 | -0.280455 |
| H | -2.632373 | 2.849538 | -1.004889 |
| C | -1.807325 | 4.025359 | 1.396321 |
| H | -1.463847 | 2.986563 | 1.297718 |
| H | -2.768218 | 4.028462 | 1.932250 |
| H | -1.077779 | 4.569958 | 2.014699 |
| C | -2.467363 | 6.112127 | 0.145091 |
| H | -1.823816 | 6.725853 | 0.790805 |
| H | -3.470214 | 6.098921 | 0.594770 |
| H | -2.538344 | 6.600794 | -0.837622 |
| C | 2.760374 | 3.337979 | -2.101702 |
| C | 2.403042 | 2.474910 | -3.318334 |
| H | 1.658331 | 1.711205 | -3.059454 |
| H | 3.309220 | 1.961819 | -3.669992 |
| H | 2.010560 | 3.088341 | -4.140155 |
| C | 3.294017 | 2.425707 | -0.979730 |
| H | 3.641153 | 3.003585 | -0.111128 |
| H | 4.145164 | 1.831242 | -1.341960 |
| H | 2.505409 | 1.738951 | -0.643932 |
| C | 3.851258 | 4.336544 | -2.526123 |
| H | 3.468922 | 5.020570 | -3.297457 |
| H | 4.710981 | 3.790525 | -2.940141 |
| H | 4.220606 | 4.933955 | -1.680987 |
| C | -0.445398 | 4.738235 | -3.944145 |
| H | -0.057946 | 4.488418 | -4.948626 |
| H | 0.340499 | 5.334080 | -3.458937 |
| C | -1.720521 | 5.572222 | -4.082612 |
| H | -2.535519 | 5.005275 | -4.555702 |
| H | -1.525961 | 6.455972 | -4.708280 |
| H | -2.068010 | 5.918381 | -3.099816 |
| C | -1.434821 | 2.447229 | -3.731733 |
| H | -1.471600 | 1.650230 | -2.976738 |
| H | -2.471002 | 2.814977 | -3.856115 |
| C | -0.934800 | 1.873645 | -5.057897 |
| H | -1.607676 | 1.067478 | -5.385979 |
| H | 0.073585 | 1.451745 | -4.952085 |
| H | -0.910879 | 2.626929 | -5.858997 |
| C | -1.693659 | -1.936021 | -3.683671 |
| H | -1.541288 | -1.700509 | -4.754120 |
| H | -1.338905 | -1.063993 | -3.117616 |
| C | -3.182119 | -2.148958 | -3.409570 |
| H | -3.595914 | -2.994581 | -3.978075 |
| H | -3.746877 | -1.250211 | -3.698464 |
| H | -3.361976 | -2.333227 | -2.341775 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |