GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_o1_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303767 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoCuO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633022 |
| Si1 | O48 | 1.632954 |
| Si1 | O40 | 1.603646 |
| Si1 | O73 | 1.603078 |
| Si2 | O42 | 1.633659 |
| Si2 | O39 | 1.626911 |
| Si2 | O58 | 1.621987 |
| Si2 | O49 | 1.608047 |
| Si3 | O35 | 1.629879 |
| Si3 | O36 | 1.626050 |
| Si3 | O37 | 1.614532 |
| Si3 | O54 | 1.612980 |
| Si4 | O31 | 1.637266 |
| Si4 | O43 | 1.623619 |
| Si4 | O75 | 1.620255 |
| Si4 | O41 | 1.593279 |
| Si5 | O72 | 1.629671 |
| Si5 | O45 | 1.620018 |
| Si5 | O29 | 1.619237 |
| Si5 | O51 | 1.618703 |
| Si6 | O71 | 1.630102 |
| Si6 | O34 | 1.628263 |
| Si6 | O95 | 1.615346 |
| Si6 | O35 | 1.614271 |
| Si7 | O32 | 1.630485 |
| Si7 | O64 | 1.626736 |
| Si7 | O44 | 1.615607 |
| Si7 | O96 | 1.615012 |
| Si8 | O41 | 1.634348 |
| Si8 | O33 | 1.627634 |
| Si8 | O39 | 1.624199 |
| Si8 | O67 | 1.596630 |
| Si9 | O69 | 1.639735 |
| Si9 | O53 | 1.622046 |
| Si9 | O44 | 1.617579 |
| Si9 | O48 | 1.607208 |
| Si10 | O47 | 1.650814 |
| Si10 | O43 | 1.623139 |
| Si10 | O34 | 1.612879 |
| Si10 | O50 | 1.606366 |
| Si11 | O68 | 1.624625 |
| Si11 | O51 | 1.622313 |
| Si11 | O38 | 1.618083 |
| Si11 | O28 | 1.616386 |
| Si12 | O52 | 1.638760 |
| Si12 | O96 | 1.632980 |
| Si12 | O29 | 1.624357 |
| Si12 | O27 | 1.602116 |
| Si13 | O63 | 1.624108 |
| Si13 | O57 | 1.614337 |
| Si13 | O55 | 1.613486 |
| Si13 | O68 | 1.611302 |
| Si14 | O61 | 1.633138 |
| Si14 | O66 | 1.623202 |
| Si14 | O54 | 1.619928 |
| Si14 | O74 | 1.580751 |
| Si15 | O30 | 1.625132 |
| Si15 | O57 | 1.622339 |
| Si15 | O59 | 1.615702 |
| Si15 | O60 | 1.608280 |
| Si16 | O70 | 1.627527 |
| Si16 | O64 | 1.615159 |
| Si16 | O63 | 1.613980 |
| Si16 | O72 | 1.611944 |
| Si17 | O94 | 1.632403 |
| Si17 | O75 | 1.615926 |
| Si17 | O71 | 1.608889 |
| Si17 | O61 | 1.605754 |
| Si18 | O62 | 1.653033 |
| Si18 | O58 | 1.617941 |
| Si18 | O70 | 1.609119 |
| Si18 | O69 | 1.606362 |
| Si19 | O78 | 1.630665 |
| Si19 | O55 | 1.628828 |
| Si19 | O89 | 1.617046 |
| Si19 | O92 | 1.607528 |
| Si20 | O83 | 1.633579 |
| Si20 | O76 | 1.621411 |
| Si20 | O59 | 1.620702 |
| Si20 | O81 | 1.611645 |
| Si21 | O85 | 1.640610 |
| Si21 | O86 | 1.635464 |
| Si21 | O84 | 1.609092 |
| Si21 | O65 | 1.595195 |
| Si22 | O80 | 1.654949 |
| Si22 | O88 | 1.617741 |
| Si22 | O36 | 1.615713 |
| Si22 | O87 | 1.607868 |
| Si23 | O82 | 1.639669 |
| Si23 | O89 | 1.628977 |
| Si23 | O28 | 1.625201 |
| Si23 | O77 | 1.601301 |
| Si24 | O60 | 1.636759 |
| Si24 | O92 | 1.623889 |
| Si24 | O90 | 1.623210 |
| Si24 | O85 | 1.602018 |
| Si25 | O93 | 1.644834 |
| Si25 | O79 | 1.633467 |
| Si25 | O76 | 1.630739 |
| Si25 | O56 | 1.587154 |
| Si26 | O91 | 1.644479 |
| Si26 | O88 | 1.632516 |
| Si26 | O66 | 1.618986 |
| Si26 | O93 | 1.591192 |
| O27 | H102 | 0.981356 |
| O30 | Cu100 | 1.796336 |
| O30 | Al97 | 1.754140 |
| O31 | H103 | 0.961854 |
| O32 | H104 | 0.974406 |
| O33 | H105 | 0.967564 |
| O37 | H106 | 0.982696 |
| O38 | H107 | 0.976918 |
| O40 | H108 | 0.961797 |
| O42 | H109 | 0.964814 |
| O45 | H110 | 0.979658 |
| O46 | H111 | 0.956980 |
| O47 | H112 | 0.958326 |
| O49 | H113 | 0.971617 |
| O50 | H114 | 0.972741 |
| O52 | H115 | 0.961169 |
| O53 | H116 | 0.977183 |
| O56 | Al97 | 1.715782 |
| O62 | Co99 | 1.890802 |
| O62 | Al98 | 1.798066 |
| O65 | Al97 | 1.690108 |
| O67 | Al98 | 1.689002 |
| O73 | Al98 | 1.672933 |
| O74 | Al97 | 1.741463 |
| O77 | H117 | 0.979030 |
| O78 | H118 | 0.971563 |
| O79 | H119 | 0.972007 |
| O80 | H120 | 0.956470 |
| O81 | H121 | 0.969427 |
| O82 | H122 | 0.959596 |
| O83 | H123 | 0.960358 |
| O84 | H124 | 0.965636 |
| O86 | H125 | 0.958735 |
| O87 | H126 | 0.975241 |
| O90 | H127 | 0.973481 |
| O91 | H128 | 0.964238 |
| O94 | Co99 | 1.981744 |
| O94 | Al98 | 1.765654 |
| O95 | H129 | 0.984201 |
| Al97 | Cu100 | 2.547739 |
| Al98 | Co99 | 2.557797 |
| Co99 | O101 | 1.526259 |
| Cu100 | O101 | 1.708961 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16381.00103596 | Eh |
| Nuclear Repulsion | 44028.23452930 | Eh |
| Electronic Energy | -60409.23556526 | Eh |
| One Electron Energy | -110349.57902721 | Eh |
| Two Electron Energy | 49940.34346195 | Eh |
| Potential Energy | -32693.89273135 | Eh |
| Kinetic Energy | 16312.89169539 | Eh |
| Virial Ratio | 2.00417518 | |
| Dispersion correction | -0.256196448 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.31319 | -6.49714 | -3.18395 |
| y | 4.02774 | -4.65510 | -0.62736 |
| z | 9.19438 | -7.02091 | 2.17347 |
| μ [Debye] | 9.92770 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16381.00103596 | Eh |
| Nuclear Repulsion | 44028.2345293 | Eh |
| <S^2> | 2.374 | (expected value: 2) |
| Dispersion correction | -0.256196448 | Eh |
Report data
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