GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_2oh_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303739 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638911 |
| Si1 | O46 | 1.636418 |
| Si1 | O40 | 1.605841 |
| Si1 | O73 | 1.600698 |
| Si2 | O42 | 1.634552 |
| Si2 | O39 | 1.626663 |
| Si2 | O58 | 1.620245 |
| Si2 | O49 | 1.609165 |
| Si3 | O36 | 1.623281 |
| Si3 | O35 | 1.621691 |
| Si3 | O54 | 1.618318 |
| Si3 | O37 | 1.610118 |
| Si4 | O31 | 1.641200 |
| Si4 | O43 | 1.627113 |
| Si4 | O75 | 1.626195 |
| Si4 | O41 | 1.590300 |
| Si5 | O72 | 1.627398 |
| Si5 | O51 | 1.618171 |
| Si5 | O45 | 1.617075 |
| Si5 | O29 | 1.616227 |
| Si6 | O34 | 1.626674 |
| Si6 | O71 | 1.625019 |
| Si6 | O35 | 1.620073 |
| Si6 | O95 | 1.612703 |
| Si7 | O64 | 1.630178 |
| Si7 | O32 | 1.629200 |
| Si7 | O96 | 1.615672 |
| Si7 | O44 | 1.611126 |
| Si8 | O41 | 1.644753 |
| Si8 | O33 | 1.631704 |
| Si8 | O39 | 1.626595 |
| Si8 | O67 | 1.589498 |
| Si9 | O69 | 1.640750 |
| Si9 | O53 | 1.622592 |
| Si9 | O44 | 1.621053 |
| Si9 | O48 | 1.601980 |
| Si10 | O47 | 1.651929 |
| Si10 | O43 | 1.621370 |
| Si10 | O34 | 1.614479 |
| Si10 | O50 | 1.606509 |
| Si11 | O68 | 1.624274 |
| Si11 | O51 | 1.622071 |
| Si11 | O38 | 1.616752 |
| Si11 | O28 | 1.615132 |
| Si12 | O52 | 1.638262 |
| Si12 | O96 | 1.630782 |
| Si12 | O29 | 1.623985 |
| Si12 | O27 | 1.601225 |
| Si13 | O63 | 1.631829 |
| Si13 | O55 | 1.611934 |
| Si13 | O57 | 1.610416 |
| Si13 | O68 | 1.608831 |
| Si14 | O61 | 1.626773 |
| Si14 | O66 | 1.618649 |
| Si14 | O54 | 1.607147 |
| Si14 | O74 | 1.595085 |
| Si15 | O57 | 1.623826 |
| Si15 | O59 | 1.623124 |
| Si15 | O30 | 1.620921 |
| Si15 | O60 | 1.610340 |
| Si16 | O63 | 1.623747 |
| Si16 | O70 | 1.621065 |
| Si16 | O64 | 1.611942 |
| Si16 | O72 | 1.606361 |
| Si17 | O75 | 1.624290 |
| Si17 | O61 | 1.616125 |
| Si17 | O71 | 1.608609 |
| Si17 | O94 | 1.602555 |
| Si18 | O62 | 1.641905 |
| Si18 | O58 | 1.620225 |
| Si18 | O70 | 1.615825 |
| Si18 | O69 | 1.602158 |
| Si19 | O55 | 1.631512 |
| Si19 | O78 | 1.630969 |
| Si19 | O89 | 1.617835 |
| Si19 | O92 | 1.607421 |
| Si20 | O83 | 1.636582 |
| Si20 | O76 | 1.627531 |
| Si20 | O59 | 1.616013 |
| Si20 | O81 | 1.611072 |
| Si21 | O85 | 1.638605 |
| Si21 | O86 | 1.637665 |
| Si21 | O84 | 1.607720 |
| Si21 | O65 | 1.596626 |
| Si22 | O80 | 1.652235 |
| Si22 | O88 | 1.618759 |
| Si22 | O36 | 1.614782 |
| Si22 | O87 | 1.606135 |
| Si23 | O82 | 1.639482 |
| Si23 | O89 | 1.628112 |
| Si23 | O28 | 1.625036 |
| Si23 | O77 | 1.601379 |
| Si24 | O60 | 1.632967 |
| Si24 | O92 | 1.626809 |
| Si24 | O90 | 1.625269 |
| Si24 | O85 | 1.603651 |
| Si25 | O93 | 1.649997 |
| Si25 | O79 | 1.632794 |
| Si25 | O76 | 1.624574 |
| Si25 | O56 | 1.586606 |
| Si26 | O91 | 1.641018 |
| Si26 | O88 | 1.629590 |
| Si26 | O66 | 1.625427 |
| Si26 | O93 | 1.586682 |
| O27 | H105 | 0.978499 |
| O30 | Ni100 | 2.081091 |
| O30 | Al97 | 1.755289 |
| O31 | H106 | 0.962956 |
| O32 | H107 | 0.972499 |
| O33 | H108 | 0.974618 |
| O37 | H109 | 0.977025 |
| O38 | H110 | 0.974477 |
| O40 | H111 | 0.962752 |
| O42 | H112 | 0.965272 |
| O45 | H113 | 0.974864 |
| O46 | H114 | 0.961712 |
| O47 | H115 | 0.957460 |
| O49 | H116 | 0.971037 |
| O50 | H117 | 0.973832 |
| O52 | H118 | 0.959680 |
| O53 | H119 | 0.976226 |
| O56 | Al97 | 1.712434 |
| O62 | Co99 | 1.942309 |
| O62 | Al98 | 1.772461 |
| O65 | Al97 | 1.681697 |
| O67 | Al98 | 1.709623 |
| O73 | Al98 | 1.679770 |
| O74 | Ni100 | 2.067366 |
| O74 | Al97 | 1.746422 |
| O77 | H120 | 0.978577 |
| O78 | H121 | 0.973327 |
| O79 | H122 | 0.973145 |
| O80 | H123 | 0.955341 |
| O81 | H124 | 0.970010 |
| O82 | H125 | 0.959478 |
| O83 | H126 | 0.964823 |
| O84 | H127 | 0.963567 |
| O86 | H128 | 0.961318 |
| O87 | H129 | 0.972871 |
| O90 | H130 | 0.978182 |
| O91 | H131 | 0.963026 |
| O94 | Al98 | 1.753522 |
| O95 | H132 | 0.982179 |
| Al97 | Ni100 | 2.673482 |
| Co99 | Ni100 | 2.443053 |
| Co99 | O101 | 1.805903 |
| Co99 | O104 | 1.776058 |
| Ni100 | O101 | 2.043495 |
| Ni100 | O104 | 1.993967 |
| O101 | H103 | 0.959035 |
| H102 | O104 | 0.975027 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16325.20906743 | Eh |
| Nuclear Repulsion | 45058.47817455 | Eh |
| Electronic Energy | -61383.68724198 | Eh |
| One Electron Energy | -112323.04801529 | Eh |
| Two Electron Energy | 50939.36077331 | Eh |
| Potential Energy | -32582.43588994 | Eh |
| Kinetic Energy | 16257.22682251 | Eh |
| Virial Ratio | 2.00418166 | |
| Dispersion correction | -0.265185227 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.61589 | -1.96204 | -2.57794 |
| y | -3.64666 | 2.90578 | -0.74088 |
| z | 7.21959 | -5.53925 | 1.68033 |
| μ [Debye] | 8.04518 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16325.20906743 | Eh |
| Nuclear Repulsion | 45058.47817455 | Eh |
| <S^2> | 3.886 | (expected value: 3.75) |
| Dispersion correction | -0.265185227 | Eh |
Report data
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