GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_wto2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303709 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoNiO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635741 |
| Si1 | O46 | 1.635240 |
| Si1 | O40 | 1.603817 |
| Si1 | O73 | 1.601301 |
| Si2 | O42 | 1.636040 |
| Si2 | O39 | 1.628055 |
| Si2 | O58 | 1.619794 |
| Si2 | O49 | 1.609858 |
| Si3 | O36 | 1.625895 |
| Si3 | O35 | 1.624149 |
| Si3 | O54 | 1.619110 |
| Si3 | O37 | 1.613952 |
| Si4 | O31 | 1.639336 |
| Si4 | O43 | 1.626533 |
| Si4 | O75 | 1.620623 |
| Si4 | O41 | 1.591692 |
| Si5 | O72 | 1.628740 |
| Si5 | O45 | 1.619530 |
| Si5 | O51 | 1.619397 |
| Si5 | O29 | 1.617330 |
| Si6 | O34 | 1.627552 |
| Si6 | O71 | 1.625558 |
| Si6 | O35 | 1.619652 |
| Si6 | O95 | 1.615121 |
| Si7 | O64 | 1.631085 |
| Si7 | O32 | 1.629737 |
| Si7 | O96 | 1.617005 |
| Si7 | O44 | 1.612052 |
| Si8 | O41 | 1.637714 |
| Si8 | O33 | 1.629586 |
| Si8 | O39 | 1.624126 |
| Si8 | O67 | 1.593546 |
| Si9 | O69 | 1.635844 |
| Si9 | O53 | 1.624494 |
| Si9 | O44 | 1.622153 |
| Si9 | O48 | 1.606326 |
| Si10 | O47 | 1.652584 |
| Si10 | O43 | 1.620819 |
| Si10 | O34 | 1.614290 |
| Si10 | O50 | 1.607225 |
| Si11 | O68 | 1.626543 |
| Si11 | O51 | 1.621415 |
| Si11 | O38 | 1.619039 |
| Si11 | O28 | 1.615955 |
| Si12 | O52 | 1.639319 |
| Si12 | O96 | 1.630874 |
| Si12 | O29 | 1.625445 |
| Si12 | O27 | 1.602397 |
| Si13 | O63 | 1.634367 |
| Si13 | O57 | 1.615350 |
| Si13 | O68 | 1.611481 |
| Si13 | O55 | 1.608716 |
| Si14 | O61 | 1.629306 |
| Si14 | O66 | 1.618387 |
| Si14 | O54 | 1.613749 |
| Si14 | O74 | 1.594061 |
| Si15 | O57 | 1.628359 |
| Si15 | O59 | 1.625012 |
| Si15 | O30 | 1.618821 |
| Si15 | O60 | 1.607169 |
| Si16 | O63 | 1.627744 |
| Si16 | O70 | 1.619275 |
| Si16 | O64 | 1.610998 |
| Si16 | O72 | 1.610839 |
| Si17 | O75 | 1.616844 |
| Si17 | O94 | 1.615734 |
| Si17 | O61 | 1.615471 |
| Si17 | O71 | 1.612655 |
| Si18 | O62 | 1.638732 |
| Si18 | O58 | 1.620760 |
| Si18 | O70 | 1.615731 |
| Si18 | O69 | 1.608967 |
| Si19 | O55 | 1.632458 |
| Si19 | O78 | 1.629674 |
| Si19 | O89 | 1.618033 |
| Si19 | O92 | 1.607317 |
| Si20 | O83 | 1.634876 |
| Si20 | O76 | 1.624774 |
| Si20 | O59 | 1.618378 |
| Si20 | O81 | 1.613077 |
| Si21 | O85 | 1.640231 |
| Si21 | O86 | 1.638190 |
| Si21 | O84 | 1.606686 |
| Si21 | O65 | 1.595826 |
| Si22 | O80 | 1.653728 |
| Si22 | O88 | 1.618873 |
| Si22 | O36 | 1.615068 |
| Si22 | O87 | 1.607373 |
| Si23 | O82 | 1.640056 |
| Si23 | O89 | 1.628249 |
| Si23 | O28 | 1.625967 |
| Si23 | O77 | 1.602079 |
| Si24 | O60 | 1.635271 |
| Si24 | O92 | 1.625725 |
| Si24 | O90 | 1.625167 |
| Si24 | O85 | 1.602123 |
| Si25 | O93 | 1.645602 |
| Si25 | O79 | 1.632016 |
| Si25 | O76 | 1.627993 |
| Si25 | O56 | 1.585847 |
| Si26 | O91 | 1.642393 |
| Si26 | O88 | 1.629603 |
| Si26 | O66 | 1.621288 |
| Si26 | O93 | 1.588859 |
| O27 | H106 | 0.982303 |
| O30 | Ni100 | 2.070273 |
| O30 | Al97 | 1.759519 |
| O31 | H107 | 0.962497 |
| O32 | H108 | 0.974386 |
| O33 | H109 | 0.969722 |
| O37 | H110 | 0.983629 |
| O38 | H111 | 0.977665 |
| O40 | H112 | 0.962973 |
| O42 | H113 | 0.967181 |
| O45 | H114 | 0.978646 |
| O46 | H115 | 0.958585 |
| O47 | H116 | 0.958279 |
| O49 | H117 | 0.972135 |
| O50 | H118 | 0.975432 |
| O52 | H119 | 0.960910 |
| O53 | H120 | 0.980182 |
| O56 | Al97 | 1.709433 |
| O62 | Co99 | 1.946837 |
| O62 | Al98 | 1.791011 |
| O65 | Al97 | 1.683777 |
| O67 | Al98 | 1.689546 |
| O73 | Al98 | 1.677931 |
| O74 | Ni100 | 2.094269 |
| O74 | Al97 | 1.740205 |
| O77 | H121 | 0.981208 |
| O78 | H122 | 0.973198 |
| O79 | H123 | 0.971482 |
| O80 | H124 | 0.957300 |
| O81 | H125 | 0.970706 |
| O82 | H126 | 0.960498 |
| O83 | H127 | 0.965292 |
| O84 | H128 | 0.964098 |
| O86 | H129 | 0.960874 |
| O87 | H130 | 0.974992 |
| O90 | H131 | 0.977712 |
| O91 | H132 | 0.963622 |
| O94 | Co99 | 2.009490 |
| O94 | Al98 | 1.760525 |
| O95 | H133 | 0.985327 |
| Al97 | Ni100 | 2.609128 |
| Al98 | Co99 | 2.530338 |
| Co99 | Ni100 | 2.599012 |
| Co99 | O105 | 1.734933 |
| Co99 | O104 | 1.698220 |
| Ni100 | O105 | 2.042919 |
| Ni100 | O104 | 1.965298 |
| O101 | H103 | 0.979229 |
| O101 | H102 | 0.964791 |
| O104 | O105 | 1.381190 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16400.21107810 | Eh |
| Nuclear Repulsion | 45858.66803864 | Eh |
| Electronic Energy | -62258.87911674 | Eh |
| One Electron Energy | -114024.51594399 | Eh |
| Two Electron Energy | 51765.63682725 | Eh |
| Potential Energy | -32732.37120671 | Eh |
| Kinetic Energy | 16332.16012861 | Eh |
| Virial Ratio | 2.00416668 | |
| Dispersion correction | -0.267183349 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.85135 | -9.40057 | -2.54923 |
| y | -1.16837 | -0.10558 | -1.27395 |
| z | 12.94522 | -10.55446 | 2.39076 |
| μ [Debye] | 9.45510 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16400.2110781 | Eh |
| Nuclear Repulsion | 45858.66803864 | Eh |
| <S^2> | 3.769 | (expected value: 3.75) |
| Dispersion correction | -0.267183349 | Eh |
Report data
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