GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_2oh_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303807 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638932 |
| Si1 | O46 | 1.634685 |
| Si1 | O40 | 1.605850 |
| Si1 | O73 | 1.598274 |
| Si2 | O42 | 1.633064 |
| Si2 | O58 | 1.624925 |
| Si2 | O39 | 1.621115 |
| Si2 | O49 | 1.609196 |
| Si3 | O36 | 1.626978 |
| Si3 | O35 | 1.622548 |
| Si3 | O54 | 1.619541 |
| Si3 | O37 | 1.613744 |
| Si4 | O31 | 1.640032 |
| Si4 | O43 | 1.627589 |
| Si4 | O75 | 1.622586 |
| Si4 | O41 | 1.591763 |
| Si5 | O72 | 1.632616 |
| Si5 | O51 | 1.620619 |
| Si5 | O45 | 1.619277 |
| Si5 | O29 | 1.617402 |
| Si6 | O34 | 1.627891 |
| Si6 | O71 | 1.624927 |
| Si6 | O35 | 1.620999 |
| Si6 | O95 | 1.614564 |
| Si7 | O64 | 1.631574 |
| Si7 | O32 | 1.627956 |
| Si7 | O96 | 1.615478 |
| Si7 | O44 | 1.608700 |
| Si8 | O41 | 1.640846 |
| Si8 | O33 | 1.631046 |
| Si8 | O39 | 1.628035 |
| Si8 | O67 | 1.590393 |
| Si9 | O69 | 1.642007 |
| Si9 | O53 | 1.621438 |
| Si9 | O44 | 1.621423 |
| Si9 | O48 | 1.600234 |
| Si10 | O47 | 1.653106 |
| Si10 | O43 | 1.621047 |
| Si10 | O34 | 1.614665 |
| Si10 | O50 | 1.607428 |
| Si11 | O68 | 1.633433 |
| Si11 | O51 | 1.620460 |
| Si11 | O38 | 1.619244 |
| Si11 | O28 | 1.617227 |
| Si12 | O52 | 1.639285 |
| Si12 | O96 | 1.630596 |
| Si12 | O29 | 1.627342 |
| Si12 | O27 | 1.601525 |
| Si13 | O63 | 1.630489 |
| Si13 | O57 | 1.621043 |
| Si13 | O55 | 1.612632 |
| Si13 | O68 | 1.609901 |
| Si14 | O61 | 1.626207 |
| Si14 | O66 | 1.623070 |
| Si14 | O54 | 1.611772 |
| Si14 | O74 | 1.599764 |
| Si15 | O57 | 1.633208 |
| Si15 | O30 | 1.628289 |
| Si15 | O59 | 1.618309 |
| Si15 | O60 | 1.604565 |
| Si16 | O63 | 1.626750 |
| Si16 | O70 | 1.619710 |
| Si16 | O64 | 1.613412 |
| Si16 | O72 | 1.609902 |
| Si17 | O75 | 1.621910 |
| Si17 | O61 | 1.618364 |
| Si17 | O71 | 1.611931 |
| Si17 | O94 | 1.608239 |
| Si18 | O62 | 1.632097 |
| Si18 | O70 | 1.623473 |
| Si18 | O58 | 1.614237 |
| Si18 | O69 | 1.603189 |
| Si19 | O55 | 1.632235 |
| Si19 | O78 | 1.627456 |
| Si19 | O89 | 1.614950 |
| Si19 | O92 | 1.607394 |
| Si20 | O83 | 1.633406 |
| Si20 | O59 | 1.623760 |
| Si20 | O76 | 1.620939 |
| Si20 | O81 | 1.609937 |
| Si21 | O85 | 1.639706 |
| Si21 | O86 | 1.635445 |
| Si21 | O84 | 1.606103 |
| Si21 | O65 | 1.596540 |
| Si22 | O80 | 1.653046 |
| Si22 | O88 | 1.620075 |
| Si22 | O36 | 1.614463 |
| Si22 | O87 | 1.607328 |
| Si23 | O82 | 1.639585 |
| Si23 | O89 | 1.629859 |
| Si23 | O28 | 1.627180 |
| Si23 | O77 | 1.601302 |
| Si24 | O60 | 1.640172 |
| Si24 | O92 | 1.622489 |
| Si24 | O90 | 1.621304 |
| Si24 | O85 | 1.599701 |
| Si25 | O93 | 1.642135 |
| Si25 | O79 | 1.631427 |
| Si25 | O76 | 1.629432 |
| Si25 | O56 | 1.588785 |
| Si26 | O91 | 1.640903 |
| Si26 | O88 | 1.628308 |
| Si26 | O66 | 1.621018 |
| Si26 | O93 | 1.591295 |
| O27 | H105 | 0.982886 |
| O30 | Cd100 | 2.043052 |
| O30 | Al97 | 1.764274 |
| O31 | H106 | 0.962506 |
| O32 | H107 | 0.970796 |
| O33 | H108 | 0.970536 |
| O37 | H109 | 0.983081 |
| O38 | H110 | 0.981591 |
| O40 | H111 | 0.963965 |
| O42 | H112 | 0.960971 |
| O45 | H113 | 0.981613 |
| O46 | H114 | 0.958495 |
| O47 | H115 | 0.958259 |
| O49 | H116 | 0.969426 |
| O50 | H117 | 0.975807 |
| O52 | H118 | 0.961531 |
| O53 | H119 | 0.973732 |
| O56 | Al97 | 1.708920 |
| O62 | Co99 | 1.966651 |
| O62 | Al98 | 1.769338 |
| O65 | Al97 | 1.681619 |
| O67 | Al98 | 1.704693 |
| O73 | Al98 | 1.678611 |
| O74 | Cd100 | 2.405471 |
| O74 | Al97 | 1.750326 |
| O77 | H120 | 0.982378 |
| O78 | H121 | 0.970563 |
| O79 | H122 | 0.969985 |
| O80 | H123 | 0.957143 |
| O81 | H124 | 0.969433 |
| O82 | H125 | 0.961927 |
| O83 | H126 | 0.961769 |
| O84 | H127 | 0.963864 |
| O86 | H128 | 0.959549 |
| O87 | H129 | 0.975069 |
| O90 | H130 | 0.973221 |
| O91 | H131 | 0.962932 |
| O94 | Al98 | 1.757443 |
| O95 | H132 | 0.984837 |
| Al97 | Cd100 | 2.851224 |
| Co99 | Cd100 | 2.689138 |
| Co99 | O101 | 2.084179 |
| Co99 | O104 | 2.030348 |
| Cd100 | O101 | 2.000439 |
| Cd100 | O104 | 1.997019 |
| O101 | H103 | 0.960981 |
| H102 | O104 | 0.967696 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14985.03617600 | Eh |
| Nuclear Repulsion | 44160.58879791 | Eh |
| Electronic Energy | -59145.62497391 | Eh |
| One Electron Energy | -108732.05743709 | Eh |
| Two Electron Energy | 49586.43246318 | Eh |
| Potential Energy | -29801.19082415 | Eh |
| Kinetic Energy | 14816.15464815 | Eh |
| Virial Ratio | 2.01139847 | |
| Dispersion correction | -0.267419085 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.24881 | 44.61357 | -2.63525 |
| y | 66.07126 | -67.46853 | -1.39727 |
| z | 26.45183 | -23.80788 | 2.64395 |
| μ [Debye] | 10.13134 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14985.036176 | Eh |
| Nuclear Repulsion | 44160.58879791 | Eh |
| <S^2> | 3.753 | (expected value: 3.75) |
| Dispersion correction | -0.267419085 | Eh |
Report data
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