| Title: | /CeBn CeBn-eda |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494670 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C41H92CeN3P3 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 140 | |||
|---|---|---|---|
| /CeBn CeBn-eda | |||
| C | 4.960016 | 3.440820 | 11.419195 |
| H | 5.976452 | 3.537786 | 10.980820 |
| H | 4.249726 | 3.595103 | 10.579833 |
| C | 4.772754 | 2.022399 | 11.984061 |
| C | 5.695542 | 1.822984 | 13.202561 |
| H | 6.747542 | 1.979728 | 12.918558 |
| H | 5.603626 | 0.806944 | 13.618729 |
| H | 5.464960 | 2.535267 | 14.011942 |
| C | 3.308336 | 1.835699 | 12.422747 |
| H | 3.014073 | 2.603816 | 13.154701 |
| H | 3.144625 | 0.843689 | 12.873408 |
| H | 2.630553 | 1.932738 | 11.560534 |
| C | 5.114147 | 0.943335 | 10.933833 |
| H | 4.477160 | 1.058451 | 10.044068 |
| H | 4.969341 | -0.077366 | 11.329075 |
| H | 6.161561 | 1.037787 | 10.609354 |
| Ce | 4.669260 | 5.414239 | 12.942537 |
| P | 4.594665 | 7.944201 | 10.268295 |
| P | 7.663611 | 5.900401 | 15.042572 |
| P | 1.563376 | 5.569188 | 14.940402 |
| N | 4.823122 | 7.105533 | 11.587986 |
| N | 6.254213 | 5.523632 | 14.434293 |
| N | 2.700453 | 5.331065 | 13.869262 |
| C | 2.731717 | 7.874807 | 9.730347 |
| C | 1.897375 | 8.769628 | 10.665273 |
| H | 2.103682 | 8.544332 | 11.718388 |
| H | 0.830360 | 8.565554 | 10.480535 |
| H | 2.057430 | 9.839956 | 10.492049 |
| C | 2.230758 | 6.435546 | 9.969748 |
| H | 2.742877 | 5.681937 | 9.364924 |
| H | 1.158405 | 6.395195 | 9.718308 |
| H | 2.331455 | 6.156974 | 11.027997 |
| C | 2.458618 | 8.291796 | 8.275671 |
| H | 2.807187 | 9.308824 | 8.056733 |
| H | 1.370430 | 8.273743 | 8.100629 |
| H | 2.912319 | 7.609744 | 7.547234 |
| C | 5.687086 | 7.236565 | 8.827001 |
| C | 5.073451 | 5.912090 | 8.332811 |
| H | 4.915639 | 5.209500 | 9.161087 |
| H | 5.784287 | 5.441947 | 7.634645 |
| H | 4.130278 | 6.046541 | 7.791323 |
| C | 5.884123 | 8.180029 | 7.629458 |
| H | 6.475350 | 7.656309 | 6.860516 |
| H | 6.438113 | 9.088197 | 7.896486 |
| H | 4.937348 | 8.479979 | 7.164186 |
| C | 7.057571 | 6.862820 | 9.425833 |
| H | 7.658314 | 7.730623 | 9.714139 |
| H | 7.625840 | 6.298784 | 8.669289 |
| H | 6.931386 | 6.224152 | 10.308816 |
| C | 5.086176 | 9.793771 | 10.590482 |
| C | 6.621703 | 9.890065 | 10.677445 |
| H | 7.027250 | 9.155024 | 11.383939 |
| H | 6.887113 | 10.893804 | 11.046114 |
| H | 7.116043 | 9.759506 | 9.707896 |
| C | 4.557656 | 10.164221 | 11.992025 |
| H | 3.470281 | 10.280859 | 12.027228 |
| H | 5.004862 | 11.125311 | 12.292353 |
| H | 4.845824 | 9.398890 | 12.724034 |
| C | 4.583222 | 10.808395 | 9.551981 |
| H | 4.959965 | 11.808818 | 9.821746 |
| H | 3.489095 | 10.875464 | 9.523200 |
| H | 4.939253 | 10.588511 | 8.537912 |
| C | 9.003086 | 5.979116 | 13.638433 |
| C | 8.782272 | 4.778369 | 12.695600 |
| H | 9.086120 | 3.822751 | 13.132534 |
| H | 9.381879 | 4.935035 | 11.785064 |
| H | 7.730050 | 4.689083 | 12.397471 |
| C | 8.732179 | 7.239488 | 12.796341 |
| H | 7.678362 | 7.290891 | 12.487573 |
| H | 9.346952 | 7.190900 | 11.883610 |
| H | 8.997579 | 8.166436 | 13.317629 |
| C | 10.464573 | 5.987362 | 14.114385 |
| H | 11.122088 | 6.089798 | 13.235400 |
| H | 10.745469 | 5.053963 | 14.617580 |
| H | 10.688624 | 6.822358 | 14.788920 |
| C | 7.561338 | 7.637434 | 15.909241 |
| C | 6.688317 | 8.548210 | 15.022250 |
| H | 7.172455 | 8.837236 | 14.085099 |
| H | 6.463042 | 9.470867 | 15.580577 |
| H | 5.740135 | 8.055689 | 14.771663 |
| C | 8.910770 | 8.319738 | 16.185661 |
| H | 9.577462 | 7.704785 | 16.803106 |
| H | 8.727979 | 9.257809 | 16.735315 |
| H | 9.443717 | 8.586068 | 15.265007 |
| C | 6.803163 | 7.483040 | 17.241889 |
| H | 5.857945 | 6.944404 | 17.105182 |
| H | 6.563825 | 8.488183 | 17.624484 |
| H | 7.392606 | 6.973748 | 18.012921 |
| C | 8.194363 | 4.574126 | 16.350675 |
| C | 9.331046 | 4.994190 | 17.295898 |
| H | 10.249627 | 5.263166 | 16.759827 |
| H | 9.573744 | 4.145446 | 17.956217 |
| H | 9.053845 | 5.835056 | 17.942940 |
| C | 6.936736 | 4.205572 | 17.163956 |
| H | 6.625532 | 4.991315 | 17.859177 |
| H | 7.154904 | 3.304036 | 17.758180 |
| H | 6.096939 | 3.988923 | 16.492277 |
| C | 8.612333 | 3.290993 | 15.607088 |
| H | 7.848115 | 2.979095 | 14.883971 |
| H | 8.724452 | 2.482493 | 16.346859 |
| H | 9.574077 | 3.392174 | 15.090633 |
| C | 1.762322 | 7.339794 | 15.718177 |
| C | 2.091365 | 8.324159 | 14.577982 |
| H | 2.886590 | 7.933219 | 13.928853 |
| H | 2.444930 | 9.269060 | 15.020577 |
| H | 1.225844 | 8.558417 | 13.950990 |
| C | 3.004376 | 7.316188 | 16.627344 |
| H | 2.844209 | 6.762890 | 17.560095 |
| H | 3.263321 | 8.351354 | 16.900605 |
| H | 3.867010 | 6.882433 | 16.102520 |
| C | 0.553577 | 7.863055 | 16.509043 |
| H | -0.327619 | 8.010983 | 15.872354 |
| H | 0.808643 | 8.845619 | 16.939281 |
| H | 0.269838 | 7.206272 | 17.339936 |
| C | 1.683960 | 4.243991 | 16.354902 |
| C | 3.177971 | 4.027105 | 16.663187 |
| H | 3.737231 | 3.805547 | 15.745353 |
| H | 3.274371 | 3.164836 | 17.341793 |
| H | 3.655310 | 4.884511 | 17.145725 |
| C | 0.932639 | 4.600520 | 17.647744 |
| H | 1.356441 | 5.477215 | 18.152284 |
| H | 1.014715 | 3.753952 | 18.349014 |
| H | -0.136106 | 4.783099 | 17.480274 |
| C | 1.159439 | 2.892240 | 15.831897 |
| H | 0.073167 | 2.878696 | 15.687548 |
| H | 1.397790 | 2.118219 | 16.578904 |
| H | 1.646654 | 2.606702 | 14.891285 |
| C | -0.171980 | 5.430560 | 14.095666 |
| C | -1.362764 | 5.268450 | 15.053607 |
| H | -1.321442 | 4.333844 | 15.625442 |
| H | -2.292685 | 5.243888 | 14.462096 |
| H | -1.449167 | 6.100544 | 15.763653 |
| C | -0.106824 | 4.238455 | 13.117917 |
| H | 0.790985 | 4.304265 | 12.489581 |
| H | -0.996806 | 4.269548 | 12.469547 |
| H | -0.098662 | 3.267048 | 13.621216 |
| C | -0.398130 | 6.684076 | 13.229993 |
| H | -0.588997 | 7.584872 | 13.825242 |
| H | -1.286016 | 6.516274 | 12.599713 |
| H | 0.454663 | 6.869126 | 12.565294 |
| Charge: | 0 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |