GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_2oh_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303740 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.644211 |
| Si1 | O46 | 1.636460 |
| Si1 | O40 | 1.604621 |
| Si1 | O73 | 1.597504 |
| Si2 | O42 | 1.634792 |
| Si2 | O58 | 1.626564 |
| Si2 | O39 | 1.621991 |
| Si2 | O49 | 1.607354 |
| Si3 | O36 | 1.625118 |
| Si3 | O35 | 1.621343 |
| Si3 | O54 | 1.620010 |
| Si3 | O37 | 1.612870 |
| Si4 | O31 | 1.642788 |
| Si4 | O43 | 1.628435 |
| Si4 | O75 | 1.619896 |
| Si4 | O41 | 1.594104 |
| Si5 | O72 | 1.629511 |
| Si5 | O51 | 1.617638 |
| Si5 | O45 | 1.617552 |
| Si5 | O29 | 1.615925 |
| Si6 | O34 | 1.626058 |
| Si6 | O35 | 1.621560 |
| Si6 | O71 | 1.615336 |
| Si6 | O95 | 1.612300 |
| Si7 | O64 | 1.630540 |
| Si7 | O32 | 1.629106 |
| Si7 | O96 | 1.614064 |
| Si7 | O44 | 1.610507 |
| Si8 | O41 | 1.641424 |
| Si8 | O39 | 1.632136 |
| Si8 | O33 | 1.631491 |
| Si8 | O67 | 1.588776 |
| Si9 | O69 | 1.644876 |
| Si9 | O53 | 1.622240 |
| Si9 | O44 | 1.620426 |
| Si9 | O48 | 1.600597 |
| Si10 | O47 | 1.652002 |
| Si10 | O43 | 1.620331 |
| Si10 | O34 | 1.612705 |
| Si10 | O50 | 1.607594 |
| Si11 | O68 | 1.625444 |
| Si11 | O51 | 1.622934 |
| Si11 | O38 | 1.617292 |
| Si11 | O28 | 1.614529 |
| Si12 | O52 | 1.637920 |
| Si12 | O96 | 1.630862 |
| Si12 | O29 | 1.624071 |
| Si12 | O27 | 1.600609 |
| Si13 | O63 | 1.636555 |
| Si13 | O55 | 1.611892 |
| Si13 | O68 | 1.607593 |
| Si13 | O57 | 1.607585 |
| Si14 | O61 | 1.625372 |
| Si14 | O66 | 1.619936 |
| Si14 | O54 | 1.609751 |
| Si14 | O74 | 1.594867 |
| Si15 | O57 | 1.626643 |
| Si15 | O59 | 1.621716 |
| Si15 | O30 | 1.620808 |
| Si15 | O60 | 1.610050 |
| Si16 | O63 | 1.625202 |
| Si16 | O70 | 1.621710 |
| Si16 | O64 | 1.611829 |
| Si16 | O72 | 1.604310 |
| Si17 | O75 | 1.628143 |
| Si17 | O61 | 1.623860 |
| Si17 | O71 | 1.608130 |
| Si17 | O94 | 1.583887 |
| Si18 | O62 | 1.661614 |
| Si18 | O70 | 1.615946 |
| Si18 | O58 | 1.612901 |
| Si18 | O69 | 1.598834 |
| Si19 | O55 | 1.632586 |
| Si19 | O78 | 1.630978 |
| Si19 | O89 | 1.617646 |
| Si19 | O92 | 1.605724 |
| Si20 | O83 | 1.637373 |
| Si20 | O76 | 1.625887 |
| Si20 | O59 | 1.617632 |
| Si20 | O81 | 1.611013 |
| Si21 | O85 | 1.641424 |
| Si21 | O86 | 1.638193 |
| Si21 | O84 | 1.607534 |
| Si21 | O65 | 1.596467 |
| Si22 | O80 | 1.653222 |
| Si22 | O88 | 1.618436 |
| Si22 | O36 | 1.613858 |
| Si22 | O87 | 1.607070 |
| Si23 | O82 | 1.639807 |
| Si23 | O89 | 1.627839 |
| Si23 | O28 | 1.625820 |
| Si23 | O77 | 1.601011 |
| Si24 | O60 | 1.632390 |
| Si24 | O92 | 1.628596 |
| Si24 | O90 | 1.625349 |
| Si24 | O85 | 1.602551 |
| Si25 | O93 | 1.647994 |
| Si25 | O79 | 1.633064 |
| Si25 | O76 | 1.626385 |
| Si25 | O56 | 1.586305 |
| Si26 | O91 | 1.641679 |
| Si26 | O88 | 1.629507 |
| Si26 | O66 | 1.623803 |
| Si26 | O93 | 1.588147 |
| O27 | H105 | 0.978704 |
| O30 | Ni100 | 2.067578 |
| O30 | Al97 | 1.759320 |
| O31 | H106 | 0.964663 |
| O32 | H107 | 0.973328 |
| O33 | H108 | 0.975326 |
| O37 | H109 | 0.980061 |
| O38 | H110 | 0.976775 |
| O40 | H111 | 0.963808 |
| O42 | H112 | 0.965968 |
| O45 | H113 | 0.976682 |
| O46 | H114 | 0.962081 |
| O47 | H115 | 0.955730 |
| O49 | H116 | 0.969192 |
| O50 | H117 | 0.973346 |
| O52 | H118 | 0.960107 |
| O53 | H119 | 0.977907 |
| O56 | Al97 | 1.713158 |
| O62 | Co99 | 1.814905 |
| O62 | Al98 | 1.808175 |
| O65 | Al97 | 1.685956 |
| O67 | Al98 | 1.711899 |
| O73 | Al98 | 1.681315 |
| O74 | Ni100 | 2.072312 |
| O74 | Al97 | 1.739239 |
| O77 | H120 | 0.979236 |
| O78 | H121 | 0.973387 |
| O79 | H122 | 0.974033 |
| O80 | H123 | 0.956858 |
| O81 | H124 | 0.970045 |
| O82 | H125 | 0.959959 |
| O83 | H126 | 0.966095 |
| O84 | H127 | 0.964427 |
| O86 | H128 | 0.962638 |
| O87 | H129 | 0.972748 |
| O90 | H130 | 0.978312 |
| O91 | H131 | 0.963382 |
| O94 | Al98 | 1.719289 |
| O95 | H132 | 0.978161 |
| Al97 | Ni100 | 2.678514 |
| Co99 | Ni100 | 2.271604 |
| Co99 | O104 | 1.687901 |
| Co99 | O101 | 1.682732 |
| Ni100 | O104 | 1.949949 |
| O101 | H103 | 0.963535 |
| H102 | O104 | 0.980857 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16325.16938724 | Eh |
| Nuclear Repulsion | 45118.05140276 | Eh |
| Electronic Energy | -61443.22079000 | Eh |
| One Electron Energy | -112441.56822773 | Eh |
| Two Electron Energy | 50998.34743773 | Eh |
| Potential Energy | -32582.77135055 | Eh |
| Kinetic Energy | 16257.60196331 | Eh |
| Virial Ratio | 2.00415605 | |
| Dispersion correction | -0.265593084 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.32901 | -2.37010 | -2.69911 |
| y | -2.68156 | 1.39456 | -1.28700 |
| z | 5.81059 | -3.42207 | 2.38852 |
| μ [Debye] | 9.72769 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16325.16938724 | Eh |
| Nuclear Repulsion | 45118.05140276 | Eh |
| <S^2> | 1.566 | (expected value: 0.75) |
| Dispersion correction | -0.265593084 | Eh |
Report data
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