GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wto1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303658 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639462 |
| Si1 | O46 | 1.635479 |
| Si1 | O40 | 1.604150 |
| Si1 | O73 | 1.597980 |
| Si2 | O42 | 1.633669 |
| Si2 | O58 | 1.624185 |
| Si2 | O39 | 1.622098 |
| Si2 | O49 | 1.611012 |
| Si3 | O36 | 1.625001 |
| Si3 | O54 | 1.621301 |
| Si3 | O35 | 1.619900 |
| Si3 | O37 | 1.613239 |
| Si4 | O31 | 1.643270 |
| Si4 | O43 | 1.628216 |
| Si4 | O75 | 1.618825 |
| Si4 | O41 | 1.593793 |
| Si5 | O72 | 1.629977 |
| Si5 | O51 | 1.618985 |
| Si5 | O45 | 1.618227 |
| Si5 | O29 | 1.615497 |
| Si6 | O34 | 1.627762 |
| Si6 | O35 | 1.624754 |
| Si6 | O71 | 1.619299 |
| Si6 | O95 | 1.615503 |
| Si7 | O64 | 1.633669 |
| Si7 | O32 | 1.627313 |
| Si7 | O96 | 1.615426 |
| Si7 | O44 | 1.608897 |
| Si8 | O41 | 1.639640 |
| Si8 | O39 | 1.631137 |
| Si8 | O33 | 1.630828 |
| Si8 | O67 | 1.590377 |
| Si9 | O69 | 1.639764 |
| Si9 | O53 | 1.622220 |
| Si9 | O44 | 1.622005 |
| Si9 | O48 | 1.601707 |
| Si10 | O47 | 1.653489 |
| Si10 | O43 | 1.619956 |
| Si10 | O34 | 1.613733 |
| Si10 | O50 | 1.608038 |
| Si11 | O68 | 1.628753 |
| Si11 | O51 | 1.622003 |
| Si11 | O38 | 1.618560 |
| Si11 | O28 | 1.615056 |
| Si12 | O52 | 1.638089 |
| Si12 | O96 | 1.630546 |
| Si12 | O29 | 1.625857 |
| Si12 | O27 | 1.601045 |
| Si13 | O63 | 1.639534 |
| Si13 | O57 | 1.617057 |
| Si13 | O68 | 1.610186 |
| Si13 | O55 | 1.606797 |
| Si14 | O61 | 1.627132 |
| Si14 | O66 | 1.616110 |
| Si14 | O54 | 1.607248 |
| Si14 | O74 | 1.606369 |
| Si15 | O30 | 1.633361 |
| Si15 | O57 | 1.627802 |
| Si15 | O59 | 1.623920 |
| Si15 | O60 | 1.607208 |
| Si16 | O63 | 1.634811 |
| Si16 | O70 | 1.619968 |
| Si16 | O64 | 1.608116 |
| Si16 | O72 | 1.607688 |
| Si17 | O61 | 1.627547 |
| Si17 | O75 | 1.623890 |
| Si17 | O71 | 1.616105 |
| Si17 | O94 | 1.594266 |
| Si18 | O62 | 1.634775 |
| Si18 | O70 | 1.625595 |
| Si18 | O58 | 1.615852 |
| Si18 | O69 | 1.605316 |
| Si19 | O55 | 1.635567 |
| Si19 | O78 | 1.628647 |
| Si19 | O89 | 1.617689 |
| Si19 | O92 | 1.607461 |
| Si20 | O83 | 1.635582 |
| Si20 | O76 | 1.626314 |
| Si20 | O59 | 1.621229 |
| Si20 | O81 | 1.612458 |
| Si21 | O85 | 1.639460 |
| Si21 | O86 | 1.636447 |
| Si21 | O84 | 1.604058 |
| Si21 | O65 | 1.597932 |
| Si22 | O80 | 1.652194 |
| Si22 | O88 | 1.619810 |
| Si22 | O36 | 1.612913 |
| Si22 | O87 | 1.606109 |
| Si23 | O82 | 1.639549 |
| Si23 | O89 | 1.629017 |
| Si23 | O28 | 1.626883 |
| Si23 | O77 | 1.601516 |
| Si24 | O60 | 1.636093 |
| Si24 | O92 | 1.626520 |
| Si24 | O90 | 1.624817 |
| Si24 | O85 | 1.602521 |
| Si25 | O93 | 1.642690 |
| Si25 | O79 | 1.630207 |
| Si25 | O76 | 1.627786 |
| Si25 | O56 | 1.588337 |
| Si26 | O91 | 1.640939 |
| Si26 | O88 | 1.626783 |
| Si26 | O66 | 1.621255 |
| Si26 | O93 | 1.588953 |
| O27 | H105 | 0.980632 |
| O30 | Zn100 | 2.062717 |
| O30 | Al97 | 1.788413 |
| O31 | H106 | 0.963649 |
| O32 | H107 | 0.972466 |
| O33 | H108 | 0.972392 |
| O37 | H109 | 0.982672 |
| O38 | H110 | 0.978037 |
| O40 | H111 | 0.963701 |
| O42 | H112 | 0.964654 |
| O45 | H113 | 0.977254 |
| O46 | H114 | 0.959670 |
| O47 | H115 | 0.957881 |
| O49 | H116 | 0.970523 |
| O50 | H117 | 0.975707 |
| O52 | H118 | 0.960381 |
| O53 | H119 | 0.976471 |
| O56 | Al97 | 1.699785 |
| O62 | Co99 | 1.885605 |
| O62 | Al98 | 1.796496 |
| O65 | Al97 | 1.677078 |
| O67 | Al98 | 1.704617 |
| O73 | Al98 | 1.682600 |
| O74 | Zn100 | 2.113302 |
| O74 | Al97 | 1.755591 |
| O77 | H120 | 0.981312 |
| O78 | H121 | 0.973908 |
| O79 | H122 | 0.969648 |
| O80 | H123 | 0.957207 |
| O81 | H124 | 0.972202 |
| O82 | H125 | 0.960926 |
| O83 | H126 | 0.967400 |
| O84 | H127 | 0.962635 |
| O86 | H128 | 0.958985 |
| O87 | H129 | 0.971557 |
| O90 | H130 | 0.979693 |
| O91 | H131 | 0.962493 |
| O94 | Al98 | 1.737010 |
| O95 | H132 | 0.985695 |
| Al97 | Zn100 | 2.716047 |
| Al98 | Co99 | 2.594084 |
| Co99 | Zn100 | 2.647531 |
| Co99 | O104 | 1.648852 |
| Zn100 | O104 | 1.745227 |
| O101 | H103 | 0.988850 |
| O101 | H102 | 0.965312 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16596.17597754 | Eh |
| Nuclear Repulsion | 45184.91056197 | Eh |
| Electronic Energy | -61781.08653952 | Eh |
| One Electron Energy | -112963.38110455 | Eh |
| Two Electron Energy | 51182.29456503 | Eh |
| Potential Energy | -33123.72011769 | Eh |
| Kinetic Energy | 16527.54414015 | Eh |
| Virial Ratio | 2.00415257 | |
| Dispersion correction | -0.264095782 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.51638 | -7.77101 | -2.25463 |
| y | 2.13721 | -3.55216 | -1.41495 |
| z | 13.58789 | -10.60319 | 2.98470 |
| μ [Debye] | 10.16525 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16596.17597754 | Eh |
| Nuclear Repulsion | 45184.91056197 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Dispersion correction | -0.264095782 | Eh |
Report data
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