GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS conb_ba_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303742 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoNbO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641926 |
| Si1 | O46 | 1.636684 |
| Si1 | O40 | 1.607066 |
| Si1 | O73 | 1.593514 |
| Si2 | O42 | 1.637457 |
| Si2 | O39 | 1.625583 |
| Si2 | O58 | 1.620740 |
| Si2 | O49 | 1.611404 |
| Si3 | O36 | 1.629648 |
| Si3 | O35 | 1.623545 |
| Si3 | O54 | 1.621579 |
| Si3 | O37 | 1.619088 |
| Si4 | O31 | 1.642269 |
| Si4 | O43 | 1.629467 |
| Si4 | O75 | 1.621563 |
| Si4 | O41 | 1.591121 |
| Si5 | O72 | 1.628911 |
| Si5 | O51 | 1.625365 |
| Si5 | O45 | 1.618696 |
| Si5 | O29 | 1.614398 |
| Si6 | O34 | 1.626173 |
| Si6 | O35 | 1.621367 |
| Si6 | O71 | 1.618305 |
| Si6 | O95 | 1.615485 |
| Si7 | O64 | 1.636779 |
| Si7 | O32 | 1.631759 |
| Si7 | O96 | 1.618297 |
| Si7 | O44 | 1.604861 |
| Si8 | O41 | 1.645157 |
| Si8 | O33 | 1.632481 |
| Si8 | O39 | 1.628818 |
| Si8 | O67 | 1.588496 |
| Si9 | O69 | 1.632453 |
| Si9 | O44 | 1.630166 |
| Si9 | O53 | 1.625657 |
| Si9 | O48 | 1.601927 |
| Si10 | O47 | 1.653225 |
| Si10 | O43 | 1.618771 |
| Si10 | O34 | 1.613972 |
| Si10 | O50 | 1.608427 |
| Si11 | O68 | 1.639089 |
| Si11 | O38 | 1.618915 |
| Si11 | O28 | 1.616316 |
| Si11 | O51 | 1.615357 |
| Si12 | O52 | 1.640310 |
| Si12 | O29 | 1.629112 |
| Si12 | O96 | 1.628578 |
| Si12 | O27 | 1.601700 |
| Si13 | O63 | 1.636826 |
| Si13 | O55 | 1.621863 |
| Si13 | O57 | 1.621100 |
| Si13 | O68 | 1.601455 |
| Si14 | O61 | 1.633705 |
| Si14 | O66 | 1.624734 |
| Si14 | O54 | 1.621751 |
| Si14 | O74 | 1.592135 |
| Si15 | O57 | 1.635830 |
| Si15 | O30 | 1.617541 |
| Si15 | O59 | 1.610961 |
| Si15 | O60 | 1.610955 |
| Si16 | O63 | 1.642126 |
| Si16 | O64 | 1.614333 |
| Si16 | O72 | 1.611544 |
| Si16 | O70 | 1.607799 |
| Si17 | O61 | 1.639101 |
| Si17 | O75 | 1.619717 |
| Si17 | O71 | 1.612418 |
| Si17 | O94 | 1.594962 |
| Si18 | O70 | 1.628533 |
| Si18 | O62 | 1.623536 |
| Si18 | O58 | 1.622077 |
| Si18 | O69 | 1.610775 |
| Si19 | O55 | 1.638301 |
| Si19 | O78 | 1.629199 |
| Si19 | O89 | 1.610889 |
| Si19 | O92 | 1.607734 |
| Si20 | O83 | 1.633937 |
| Si20 | O59 | 1.622369 |
| Si20 | O76 | 1.617279 |
| Si20 | O81 | 1.608972 |
| Si21 | O85 | 1.644825 |
| Si21 | O86 | 1.639857 |
| Si21 | O84 | 1.608242 |
| Si21 | O65 | 1.603439 |
| Si22 | O80 | 1.654905 |
| Si22 | O88 | 1.619852 |
| Si22 | O36 | 1.614366 |
| Si22 | O87 | 1.609797 |
| Si23 | O82 | 1.637528 |
| Si23 | O89 | 1.631446 |
| Si23 | O28 | 1.626784 |
| Si23 | O77 | 1.601417 |
| Si24 | O60 | 1.635710 |
| Si24 | O92 | 1.625665 |
| Si24 | O90 | 1.620315 |
| Si24 | O85 | 1.603663 |
| Si25 | O93 | 1.638942 |
| Si25 | O79 | 1.633285 |
| Si25 | O76 | 1.631043 |
| Si25 | O56 | 1.590710 |
| Si26 | O91 | 1.643720 |
| Si26 | O88 | 1.630055 |
| Si26 | O66 | 1.618914 |
| Si26 | O93 | 1.595467 |
| O27 | H101 | 0.985167 |
| O30 | Al97 | 1.767152 |
| O31 | H102 | 0.964800 |
| O32 | H103 | 0.974052 |
| O33 | H104 | 0.973733 |
| O37 | H105 | 0.988236 |
| O38 | H106 | 0.983458 |
| O40 | H107 | 0.962922 |
| O42 | H108 | 0.967786 |
| O45 | H109 | 0.982339 |
| O46 | H110 | 0.960333 |
| O47 | H111 | 0.957292 |
| O49 | H112 | 0.972781 |
| O50 | H113 | 0.976013 |
| O52 | H114 | 0.961285 |
| O53 | H115 | 0.980777 |
| O56 | Al97 | 1.706356 |
| O62 | Co99 | 2.122696 |
| O62 | Al98 | 1.783966 |
| O65 | Al97 | 1.704932 |
| O67 | Al98 | 1.709870 |
| O73 | Al98 | 1.685437 |
| O74 | Al97 | 1.731619 |
| O77 | H116 | 0.985526 |
| O78 | H117 | 0.972568 |
| O79 | H118 | 0.972498 |
| O80 | H119 | 0.959670 |
| O81 | H120 | 0.966932 |
| O82 | H121 | 0.961596 |
| O83 | H122 | 0.961098 |
| O84 | H123 | 0.968131 |
| O86 | H124 | 0.973810 |
| O87 | H125 | 0.979123 |
| O90 | H126 | 0.976431 |
| O91 | H127 | 0.967199 |
| O94 | Al98 | 1.739256 |
| O95 | H128 | 0.983158 |
| Co99 | Nb100 | 2.238025 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14722.75884862 | Eh |
| Nuclear Repulsion | 41813.35268078 | Eh |
| Electronic Energy | -56536.11152940 | Eh |
| One Electron Energy | -103640.10728661 | Eh |
| Two Electron Energy | 47103.99575721 | Eh |
| Potential Energy | -29342.26838227 | Eh |
| Kinetic Energy | 14619.50953365 | Eh |
| Virial Ratio | 2.00706243 | |
| Dispersion correction | -0.259191942 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.10002 | -38.20464 | -3.10462 |
| y | 81.16885 | -83.99472 | -2.82587 |
| z | 15.60282 | -12.55254 | 3.05028 |
| μ [Debye] | 13.19005 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -14722.75884862 | Eh |
| Nuclear Repulsion | 41813.35268078 | Eh |
| Dispersion correction | -0.259191942 | Eh |
Report data
This HTML file
