GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coco_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303775 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2Co2O70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640144 |
| Si1 | O46 | 1.635940 |
| Si1 | O40 | 1.609051 |
| Si1 | O73 | 1.596904 |
| Si2 | O42 | 1.635630 |
| Si2 | O39 | 1.624610 |
| Si2 | O58 | 1.618610 |
| Si2 | O49 | 1.610998 |
| Si3 | O36 | 1.627684 |
| Si3 | O35 | 1.621373 |
| Si3 | O54 | 1.618534 |
| Si3 | O37 | 1.614806 |
| Si4 | O31 | 1.641955 |
| Si4 | O43 | 1.629571 |
| Si4 | O75 | 1.615027 |
| Si4 | O41 | 1.591570 |
| Si5 | O72 | 1.626602 |
| Si5 | O51 | 1.620406 |
| Si5 | O45 | 1.618147 |
| Si5 | O29 | 1.616516 |
| Si6 | O34 | 1.627666 |
| Si6 | O35 | 1.621403 |
| Si6 | O71 | 1.618490 |
| Si6 | O95 | 1.614781 |
| Si7 | O32 | 1.631827 |
| Si7 | O64 | 1.629062 |
| Si7 | O96 | 1.615942 |
| Si7 | O44 | 1.608885 |
| Si8 | O41 | 1.641901 |
| Si8 | O33 | 1.630526 |
| Si8 | O39 | 1.628233 |
| Si8 | O67 | 1.590029 |
| Si9 | O69 | 1.633898 |
| Si9 | O44 | 1.623881 |
| Si9 | O53 | 1.623398 |
| Si9 | O48 | 1.604164 |
| Si10 | O47 | 1.653064 |
| Si10 | O43 | 1.619663 |
| Si10 | O34 | 1.613344 |
| Si10 | O50 | 1.607372 |
| Si11 | O68 | 1.626615 |
| Si11 | O51 | 1.620397 |
| Si11 | O38 | 1.618128 |
| Si11 | O28 | 1.616503 |
| Si12 | O52 | 1.638992 |
| Si12 | O96 | 1.630042 |
| Si12 | O29 | 1.624544 |
| Si12 | O27 | 1.601344 |
| Si13 | O63 | 1.624662 |
| Si13 | O55 | 1.615838 |
| Si13 | O57 | 1.615333 |
| Si13 | O68 | 1.609103 |
| Si14 | O66 | 1.618243 |
| Si14 | O61 | 1.615373 |
| Si14 | O54 | 1.615066 |
| Si14 | O74 | 1.598280 |
| Si15 | O57 | 1.624339 |
| Si15 | O30 | 1.622665 |
| Si15 | O59 | 1.619653 |
| Si15 | O60 | 1.608998 |
| Si16 | O63 | 1.624679 |
| Si16 | O64 | 1.615862 |
| Si16 | O70 | 1.615302 |
| Si16 | O72 | 1.609107 |
| Si17 | O75 | 1.618246 |
| Si17 | O61 | 1.615387 |
| Si17 | O71 | 1.615090 |
| Si17 | O94 | 1.598272 |
| Si18 | O70 | 1.624344 |
| Si18 | O62 | 1.622475 |
| Si18 | O58 | 1.619626 |
| Si18 | O69 | 1.609117 |
| Si19 | O78 | 1.631793 |
| Si19 | O55 | 1.629049 |
| Si19 | O89 | 1.615972 |
| Si19 | O92 | 1.608897 |
| Si20 | O83 | 1.635605 |
| Si20 | O76 | 1.624629 |
| Si20 | O59 | 1.618673 |
| Si20 | O81 | 1.610979 |
| Si21 | O85 | 1.640175 |
| Si21 | O86 | 1.635969 |
| Si21 | O84 | 1.609021 |
| Si21 | O65 | 1.596903 |
| Si22 | O80 | 1.653072 |
| Si22 | O88 | 1.619680 |
| Si22 | O36 | 1.613344 |
| Si22 | O87 | 1.607362 |
| Si23 | O82 | 1.638985 |
| Si23 | O89 | 1.630054 |
| Si23 | O28 | 1.624538 |
| Si23 | O77 | 1.601329 |
| Si24 | O60 | 1.633991 |
| Si24 | O92 | 1.623869 |
| Si24 | O90 | 1.623388 |
| Si24 | O85 | 1.604114 |
| Si25 | O93 | 1.641897 |
| Si25 | O79 | 1.630509 |
| Si25 | O76 | 1.628249 |
| Si25 | O56 | 1.590025 |
| Si26 | O91 | 1.641944 |
| Si26 | O88 | 1.629559 |
| Si26 | O66 | 1.615075 |
| Si26 | O93 | 1.591563 |
| O27 | H101 | 0.979493 |
| O30 | Co100 | 2.162356 |
| O30 | Al97 | 1.772998 |
| O31 | H102 | 0.963800 |
| O32 | H103 | 0.972594 |
| O33 | H104 | 0.969357 |
| O37 | H105 | 0.981012 |
| O38 | H106 | 0.976890 |
| O40 | H107 | 0.965541 |
| O42 | H108 | 0.963632 |
| O45 | H109 | 0.976909 |
| O46 | H110 | 0.961470 |
| O47 | H111 | 0.956597 |
| O49 | H112 | 0.970903 |
| O50 | H113 | 0.972269 |
| O52 | H114 | 0.959851 |
| O53 | H115 | 0.975858 |
| O56 | Al97 | 1.708556 |
| O62 | Co99 | 2.165079 |
| O62 | Al98 | 1.772870 |
| O65 | Al97 | 1.691565 |
| O67 | Al98 | 1.708545 |
| O73 | Al98 | 1.691579 |
| O74 | Al97 | 1.747587 |
| O77 | H116 | 0.979465 |
| O78 | H117 | 0.972574 |
| O79 | H118 | 0.969368 |
| O80 | H119 | 0.956600 |
| O81 | H120 | 0.970929 |
| O82 | H121 | 0.959845 |
| O83 | H122 | 0.963672 |
| O84 | H123 | 0.965539 |
| O86 | H124 | 0.961490 |
| O87 | H125 | 0.972261 |
| O90 | H126 | 0.975867 |
| O91 | H127 | 0.963820 |
| O94 | Al98 | 1.747658 |
| O95 | H128 | 0.980994 |
| Co99 | Co100 | 1.975787 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16048.14754069 | Eh |
| Nuclear Repulsion | 43060.30824009 | Eh |
| Electronic Energy | -59108.45578078 | Eh |
| One Electron Energy | -107945.25786134 | Eh |
| Two Electron Energy | 48836.80208056 | Eh |
| Potential Energy | -32029.59475345 | Eh |
| Kinetic Energy | 15981.44721276 | Eh |
| Virial Ratio | 2.00417361 | |
| Dispersion correction | -0.253933987 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.73839 | -6.72448 | -2.98610 |
| y | 2.15217 | -3.77808 | -1.62591 |
| z | 8.19457 | -5.92597 | 2.26861 |
| μ [Debye] | 10.38938 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16048.14754069 | Eh |
| Nuclear Repulsion | 43060.30824009 | Eh |
| <S^2> | 3.9 | (expected value: 2) |
| Dispersion correction | -0.253933987 | Eh |
Report data
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