GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coag_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303809 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70Si26Ag |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.644432 |
| Si1 | O46 | 1.633968 |
| Si1 | O40 | 1.603610 |
| Si1 | O73 | 1.601066 |
| Si2 | O42 | 1.632002 |
| Si2 | O58 | 1.631674 |
| Si2 | O39 | 1.620337 |
| Si2 | O49 | 1.606314 |
| Si3 | O36 | 1.624660 |
| Si3 | O35 | 1.623541 |
| Si3 | O37 | 1.614359 |
| Si3 | O54 | 1.609775 |
| Si4 | O31 | 1.643683 |
| Si4 | O43 | 1.627713 |
| Si4 | O75 | 1.616696 |
| Si4 | O41 | 1.596625 |
| Si5 | O72 | 1.629381 |
| Si5 | O45 | 1.615666 |
| Si5 | O51 | 1.615583 |
| Si5 | O29 | 1.615250 |
| Si6 | O34 | 1.626532 |
| Si6 | O35 | 1.619745 |
| Si6 | O71 | 1.616478 |
| Si6 | O95 | 1.614709 |
| Si7 | O64 | 1.628307 |
| Si7 | O32 | 1.628104 |
| Si7 | O44 | 1.614099 |
| Si7 | O96 | 1.612980 |
| Si8 | O41 | 1.636766 |
| Si8 | O39 | 1.634695 |
| Si8 | O33 | 1.630197 |
| Si8 | O67 | 1.593716 |
| Si9 | O69 | 1.653481 |
| Si9 | O53 | 1.619277 |
| Si9 | O44 | 1.615193 |
| Si9 | O48 | 1.600840 |
| Si10 | O47 | 1.652336 |
| Si10 | O43 | 1.621110 |
| Si10 | O34 | 1.610955 |
| Si10 | O50 | 1.607040 |
| Si11 | O68 | 1.627317 |
| Si11 | O51 | 1.624981 |
| Si11 | O38 | 1.618733 |
| Si11 | O28 | 1.615537 |
| Si12 | O52 | 1.636218 |
| Si12 | O96 | 1.632648 |
| Si12 | O29 | 1.623139 |
| Si12 | O27 | 1.599780 |
| Si13 | O63 | 1.633001 |
| Si13 | O55 | 1.614495 |
| Si13 | O68 | 1.613754 |
| Si13 | O57 | 1.612713 |
| Si14 | O61 | 1.639878 |
| Si14 | O66 | 1.621310 |
| Si14 | O54 | 1.609913 |
| Si14 | O74 | 1.584611 |
| Si15 | O57 | 1.629264 |
| Si15 | O59 | 1.625064 |
| Si15 | O30 | 1.617442 |
| Si15 | O60 | 1.608521 |
| Si16 | O70 | 1.632335 |
| Si16 | O63 | 1.618104 |
| Si16 | O64 | 1.613177 |
| Si16 | O72 | 1.602556 |
| Si17 | O61 | 1.631129 |
| Si17 | O75 | 1.624070 |
| Si17 | O71 | 1.610159 |
| Si17 | O94 | 1.589947 |
| Si18 | O62 | 1.693103 |
| Si18 | O70 | 1.608696 |
| Si18 | O58 | 1.606459 |
| Si18 | O69 | 1.594788 |
| Si19 | O78 | 1.632079 |
| Si19 | O55 | 1.631889 |
| Si19 | O89 | 1.618535 |
| Si19 | O92 | 1.606410 |
| Si20 | O83 | 1.635801 |
| Si20 | O76 | 1.624758 |
| Si20 | O59 | 1.616803 |
| Si20 | O81 | 1.613296 |
| Si21 | O85 | 1.640764 |
| Si21 | O86 | 1.636564 |
| Si21 | O84 | 1.609316 |
| Si21 | O65 | 1.592218 |
| Si22 | O80 | 1.653613 |
| Si22 | O88 | 1.616159 |
| Si22 | O36 | 1.611449 |
| Si22 | O87 | 1.607327 |
| Si23 | O82 | 1.640602 |
| Si23 | O89 | 1.627718 |
| Si23 | O28 | 1.626945 |
| Si23 | O77 | 1.601591 |
| Si24 | O60 | 1.632264 |
| Si24 | O92 | 1.627519 |
| Si24 | O90 | 1.624986 |
| Si24 | O85 | 1.602225 |
| Si25 | O93 | 1.645778 |
| Si25 | O79 | 1.632369 |
| Si25 | O76 | 1.628569 |
| Si25 | O56 | 1.583481 |
| Si26 | O91 | 1.643761 |
| Si26 | O88 | 1.628571 |
| Si26 | O66 | 1.615264 |
| Si26 | O93 | 1.589371 |
| O27 | H101 | 0.976174 |
| O30 | Ag100 | 2.294244 |
| O30 | Al97 | 1.773751 |
| O31 | H102 | 0.964816 |
| O32 | H103 | 0.972383 |
| O33 | H104 | 0.975428 |
| O37 | H105 | 0.979194 |
| O38 | H106 | 0.978426 |
| O40 | H107 | 0.963758 |
| O42 | H108 | 0.963436 |
| O45 | H109 | 0.973710 |
| O46 | H110 | 0.960875 |
| O47 | H111 | 0.956549 |
| O49 | H112 | 0.970246 |
| O50 | H113 | 0.971424 |
| O52 | H114 | 0.958543 |
| O53 | H115 | 0.974740 |
| O56 | Al97 | 1.715190 |
| O62 | Al98 | 1.864041 |
| O62 | Co99 | 1.694173 |
| O65 | Al97 | 1.689294 |
| O67 | Al98 | 1.705901 |
| O73 | Al98 | 1.682022 |
| O74 | Al97 | 1.748309 |
| O77 | H116 | 0.980224 |
| O78 | H117 | 0.973602 |
| O79 | H118 | 0.971112 |
| O80 | H119 | 0.956002 |
| O81 | H120 | 0.971128 |
| O82 | H121 | 0.961156 |
| O83 | H122 | 0.964431 |
| O84 | H123 | 0.964498 |
| O86 | H124 | 0.959238 |
| O87 | H125 | 0.970954 |
| O90 | H126 | 0.977296 |
| O91 | H127 | 0.963009 |
| O94 | Al98 | 1.722377 |
| O95 | H128 | 0.980163 |
| Co99 | Ag100 | 2.311380 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14812.76768122 | Eh |
| Nuclear Repulsion | 42275.59130859 | Eh |
| Electronic Energy | -57088.35898981 | Eh |
| One Electron Energy | -104724.20694918 | Eh |
| Two Electron Energy | 47635.84795936 | Eh |
| Potential Energy | -29470.45072767 | Eh |
| Kinetic Energy | 14657.68304644 | Eh |
| Virial Ratio | 2.01058043 | |
| Dispersion correction | -0.255907906 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.11952 | 39.69577 | -3.42374 |
| y | 39.33025 | -39.89150 | -0.56125 |
| z | 54.67306 | -52.02847 | 2.64459 |
| μ [Debye] | 11.08844 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14812.76768122 | Eh |
| Nuclear Repulsion | 42275.59130859 | Eh |
| <S^2> | 2.552 | (expected value: 2) |
| Dispersion correction | -0.255907906 | Eh |
Report data
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