GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crcu_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303636 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CrCuO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636577 |
| Si1 | O46 | 1.636283 |
| Si1 | O40 | 1.605834 |
| Si1 | O73 | 1.599007 |
| Si2 | O42 | 1.634889 |
| Si2 | O39 | 1.629006 |
| Si2 | O58 | 1.617682 |
| Si2 | O49 | 1.609999 |
| Si3 | O35 | 1.628499 |
| Si3 | O36 | 1.623277 |
| Si3 | O54 | 1.621024 |
| Si3 | O37 | 1.615598 |
| Si4 | O31 | 1.639007 |
| Si4 | O43 | 1.625859 |
| Si4 | O75 | 1.625010 |
| Si4 | O41 | 1.588045 |
| Si5 | O72 | 1.627052 |
| Si5 | O45 | 1.619817 |
| Si5 | O51 | 1.619205 |
| Si5 | O29 | 1.617783 |
| Si6 | O71 | 1.622634 |
| Si6 | O34 | 1.621210 |
| Si6 | O35 | 1.616063 |
| Si6 | O95 | 1.611981 |
| Si7 | O32 | 1.631436 |
| Si7 | O64 | 1.628352 |
| Si7 | O96 | 1.615728 |
| Si7 | O44 | 1.611977 |
| Si8 | O41 | 1.647130 |
| Si8 | O33 | 1.630049 |
| Si8 | O39 | 1.625011 |
| Si8 | O67 | 1.589114 |
| Si9 | O69 | 1.637367 |
| Si9 | O53 | 1.623614 |
| Si9 | O44 | 1.621560 |
| Si9 | O48 | 1.604311 |
| Si10 | O47 | 1.649944 |
| Si10 | O43 | 1.619565 |
| Si10 | O34 | 1.613412 |
| Si10 | O50 | 1.605291 |
| Si11 | O68 | 1.624466 |
| Si11 | O51 | 1.621795 |
| Si11 | O38 | 1.619186 |
| Si11 | O28 | 1.616554 |
| Si12 | O52 | 1.639129 |
| Si12 | O96 | 1.630411 |
| Si12 | O29 | 1.624203 |
| Si12 | O27 | 1.602178 |
| Si13 | O63 | 1.627861 |
| Si13 | O55 | 1.614482 |
| Si13 | O57 | 1.612289 |
| Si13 | O68 | 1.610996 |
| Si14 | O61 | 1.656558 |
| Si14 | O66 | 1.621162 |
| Si14 | O54 | 1.617357 |
| Si14 | O74 | 1.582348 |
| Si15 | O57 | 1.623620 |
| Si15 | O59 | 1.621459 |
| Si15 | O30 | 1.619994 |
| Si15 | O60 | 1.609097 |
| Si16 | O63 | 1.621929 |
| Si16 | O70 | 1.619259 |
| Si16 | O64 | 1.615186 |
| Si16 | O72 | 1.610338 |
| Si17 | O61 | 1.648967 |
| Si17 | O75 | 1.615680 |
| Si17 | O94 | 1.601481 |
| Si17 | O71 | 1.601389 |
| Si18 | O62 | 1.631518 |
| Si18 | O58 | 1.624595 |
| Si18 | O70 | 1.617788 |
| Si18 | O69 | 1.606050 |
| Si19 | O78 | 1.631807 |
| Si19 | O55 | 1.629647 |
| Si19 | O89 | 1.617087 |
| Si19 | O92 | 1.607394 |
| Si20 | O83 | 1.634855 |
| Si20 | O76 | 1.625240 |
| Si20 | O59 | 1.616346 |
| Si20 | O81 | 1.612287 |
| Si21 | O85 | 1.640119 |
| Si21 | O86 | 1.637572 |
| Si21 | O84 | 1.609346 |
| Si21 | O65 | 1.596264 |
| Si22 | O80 | 1.654895 |
| Si22 | O88 | 1.617085 |
| Si22 | O36 | 1.616026 |
| Si22 | O87 | 1.607507 |
| Si23 | O82 | 1.639967 |
| Si23 | O89 | 1.628368 |
| Si23 | O28 | 1.624818 |
| Si23 | O77 | 1.601867 |
| Si24 | O60 | 1.633782 |
| Si24 | O92 | 1.625496 |
| Si24 | O90 | 1.624339 |
| Si24 | O85 | 1.603124 |
| Si25 | O93 | 1.650859 |
| Si25 | O79 | 1.633802 |
| Si25 | O76 | 1.626855 |
| Si25 | O56 | 1.586214 |
| Si26 | O91 | 1.643133 |
| Si26 | O88 | 1.630973 |
| Si26 | O66 | 1.626339 |
| Si26 | O93 | 1.588131 |
| O27 | H101 | 0.980460 |
| O30 | Cu100 | 2.035231 |
| O30 | Al97 | 1.759494 |
| O31 | H102 | 0.962756 |
| O32 | H103 | 0.974287 |
| O33 | H104 | 0.973586 |
| O37 | H105 | 0.985990 |
| O38 | H106 | 0.977751 |
| O40 | H107 | 0.962424 |
| O42 | H108 | 0.966230 |
| O45 | H109 | 0.978252 |
| O46 | H110 | 0.961377 |
| O47 | H111 | 0.955964 |
| O49 | H112 | 0.970772 |
| O50 | H113 | 0.970682 |
| O52 | H114 | 0.960634 |
| O53 | H115 | 0.978210 |
| O56 | Al97 | 1.720282 |
| O62 | Cr99 | 2.062859 |
| O62 | Al98 | 1.794583 |
| O65 | Al97 | 1.690563 |
| O67 | Al98 | 1.710860 |
| O73 | Al98 | 1.678655 |
| O74 | Al97 | 1.744833 |
| O77 | H116 | 0.979557 |
| O78 | H117 | 0.972591 |
| O79 | H118 | 0.975853 |
| O80 | H119 | 0.958346 |
| O81 | H120 | 0.970374 |
| O82 | H121 | 0.960106 |
| O83 | H122 | 0.962915 |
| O84 | H123 | 0.964722 |
| O86 | H124 | 0.962236 |
| O87 | H125 | 0.976689 |
| O90 | H126 | 0.975893 |
| O91 | H127 | 0.963947 |
| O94 | Cr99 | 2.177216 |
| O94 | Al98 | 1.777415 |
| O95 | H128 | 0.979677 |
| Al98 | Cr99 | 2.629897 |
| Cr99 | Cu100 | 2.410506 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15967.63903245 | Eh |
| Nuclear Repulsion | 43010.17610686 | Eh |
| Electronic Energy | -58977.81513932 | Eh |
| One Electron Energy | -107736.84537649 | Eh |
| Two Electron Energy | 48759.03023718 | Eh |
| Potential Energy | -31866.88590848 | Eh |
| Kinetic Energy | 15899.24687603 | Eh |
| Virial Ratio | 2.00430160 | |
| Dispersion correction | -0.257303172 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.93409 | -1.83936 | -2.77346 |
| y | 1.20270 | -1.06655 | 0.13615 |
| z | 9.35335 | -8.31802 | 1.03533 |
| μ [Debye] | 7.53270 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15967.63903245 | Eh |
| Nuclear Repulsion | 43010.17610686 | Eh |
| <S^2> | 4.37 | (expected value: 3.75) |
| Dispersion correction | -0.257303172 | Eh |
Report data
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