GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_rc1_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303763 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoCuO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633842 |
| Si1 | O48 | 1.632743 |
| Si1 | O73 | 1.603832 |
| Si1 | O40 | 1.603189 |
| Si2 | O42 | 1.634342 |
| Si2 | O39 | 1.628198 |
| Si2 | O58 | 1.620941 |
| Si2 | O49 | 1.608449 |
| Si3 | O35 | 1.627909 |
| Si3 | O36 | 1.626079 |
| Si3 | O54 | 1.615777 |
| Si3 | O37 | 1.614269 |
| Si4 | O31 | 1.637312 |
| Si4 | O43 | 1.623993 |
| Si4 | O75 | 1.619924 |
| Si4 | O41 | 1.593267 |
| Si5 | O72 | 1.627581 |
| Si5 | O45 | 1.619602 |
| Si5 | O29 | 1.619018 |
| Si5 | O51 | 1.618726 |
| Si6 | O71 | 1.628021 |
| Si6 | O34 | 1.627286 |
| Si6 | O35 | 1.615472 |
| Si6 | O95 | 1.614349 |
| Si7 | O32 | 1.630158 |
| Si7 | O64 | 1.625715 |
| Si7 | O96 | 1.616085 |
| Si7 | O44 | 1.615874 |
| Si8 | O41 | 1.634868 |
| Si8 | O33 | 1.627308 |
| Si8 | O39 | 1.623222 |
| Si8 | O67 | 1.596577 |
| Si9 | O69 | 1.638929 |
| Si9 | O53 | 1.622517 |
| Si9 | O44 | 1.617301 |
| Si9 | O48 | 1.608253 |
| Si10 | O47 | 1.651093 |
| Si10 | O43 | 1.622036 |
| Si10 | O34 | 1.613105 |
| Si10 | O50 | 1.606187 |
| Si11 | O68 | 1.624476 |
| Si11 | O51 | 1.621831 |
| Si11 | O38 | 1.618256 |
| Si11 | O28 | 1.616996 |
| Si12 | O52 | 1.638986 |
| Si12 | O96 | 1.631837 |
| Si12 | O29 | 1.624006 |
| Si12 | O27 | 1.602368 |
| Si13 | O63 | 1.620336 |
| Si13 | O57 | 1.615924 |
| Si13 | O55 | 1.613525 |
| Si13 | O68 | 1.612318 |
| Si14 | O61 | 1.630092 |
| Si14 | O66 | 1.621511 |
| Si14 | O54 | 1.617938 |
| Si14 | O74 | 1.588903 |
| Si15 | O30 | 1.629408 |
| Si15 | O59 | 1.618469 |
| Si15 | O57 | 1.618345 |
| Si15 | O60 | 1.609299 |
| Si16 | O70 | 1.626373 |
| Si16 | O64 | 1.614142 |
| Si16 | O63 | 1.612201 |
| Si16 | O72 | 1.611917 |
| Si17 | O94 | 1.629715 |
| Si17 | O75 | 1.616078 |
| Si17 | O71 | 1.608688 |
| Si17 | O61 | 1.608011 |
| Si18 | O62 | 1.653129 |
| Si18 | O58 | 1.619558 |
| Si18 | O70 | 1.607660 |
| Si18 | O69 | 1.607281 |
| Si19 | O78 | 1.631027 |
| Si19 | O55 | 1.627669 |
| Si19 | O89 | 1.617641 |
| Si19 | O92 | 1.609194 |
| Si20 | O83 | 1.634109 |
| Si20 | O76 | 1.624251 |
| Si20 | O59 | 1.619714 |
| Si20 | O81 | 1.611207 |
| Si21 | O85 | 1.638783 |
| Si21 | O86 | 1.636127 |
| Si21 | O84 | 1.608348 |
| Si21 | O65 | 1.597762 |
| Si22 | O80 | 1.654571 |
| Si22 | O88 | 1.618241 |
| Si22 | O36 | 1.615615 |
| Si22 | O87 | 1.607557 |
| Si23 | O82 | 1.639934 |
| Si23 | O89 | 1.629137 |
| Si23 | O28 | 1.624545 |
| Si23 | O77 | 1.601593 |
| Si24 | O60 | 1.634933 |
| Si24 | O90 | 1.623553 |
| Si24 | O92 | 1.622980 |
| Si24 | O85 | 1.603941 |
| Si25 | O93 | 1.643687 |
| Si25 | O79 | 1.632813 |
| Si25 | O76 | 1.628003 |
| Si25 | O56 | 1.589411 |
| Si26 | O91 | 1.643602 |
| Si26 | O88 | 1.631167 |
| Si26 | O66 | 1.619630 |
| Si26 | O93 | 1.590539 |
| O27 | H108 | 0.980511 |
| O30 | Cu100 | 1.837454 |
| O30 | Al97 | 1.754808 |
| O31 | H109 | 0.961817 |
| O32 | H110 | 0.974538 |
| O33 | H111 | 0.967547 |
| O37 | H112 | 0.982948 |
| O38 | H113 | 0.976929 |
| O40 | H114 | 0.962036 |
| O42 | H115 | 0.965545 |
| O45 | H116 | 0.978273 |
| O46 | H117 | 0.957881 |
| O47 | H118 | 0.957961 |
| O49 | H119 | 0.972124 |
| O50 | H120 | 0.973273 |
| O52 | H121 | 0.960524 |
| O53 | H122 | 0.977454 |
| O56 | Al97 | 1.706163 |
| O62 | Co99 | 1.879131 |
| O62 | Al98 | 1.810896 |
| O65 | Al97 | 1.688505 |
| O67 | Al98 | 1.684740 |
| O73 | Al98 | 1.673282 |
| O74 | Al97 | 1.747807 |
| O77 | H123 | 0.979193 |
| O78 | H124 | 0.972472 |
| O79 | H125 | 0.970714 |
| O80 | H126 | 0.956883 |
| O81 | H127 | 0.970706 |
| O82 | H128 | 0.959492 |
| O83 | H129 | 0.962071 |
| O84 | H130 | 0.964916 |
| O86 | H131 | 0.959909 |
| O87 | H132 | 0.974602 |
| O90 | H133 | 0.974951 |
| O91 | H134 | 0.963709 |
| O94 | Co99 | 1.966117 |
| O94 | Al98 | 1.773351 |
| O95 | H135 | 0.982921 |
| Al97 | Cu100 | 2.504876 |
| Al98 | Co99 | 2.521594 |
| Co99 | O102 | 1.746422 |
| Co99 | O101 | 1.670578 |
| Cu100 | O102 | 2.009627 |
| Cu100 | O101 | 1.866227 |
| O101 | O102 | 1.392465 |
| C103 | H106 | 1.082783 |
| C103 | H105 | 1.081964 |
| C103 | H104 | 1.081840 |
| C103 | H107 | 1.080755 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16496.45407784 | Eh |
| Nuclear Repulsion | 45632.70598246 | Eh |
| Electronic Energy | -62129.16006030 | Eh |
| One Electron Energy | -113708.87748954 | Eh |
| Two Electron Energy | 51579.71742924 | Eh |
| Potential Energy | -32924.04249936 | Eh |
| Kinetic Energy | 16427.58842152 | Eh |
| Virial Ratio | 2.00419207 | |
| Dispersion correction | -0.264178044 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.51426 | 8.41455 | -3.09971 |
| y | -7.01922 | 6.27442 | -0.74481 |
| z | 10.30349 | -8.52106 | 1.78243 |
| μ [Debye] | 9.28366 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16496.45407784 | Eh |
| Nuclear Repulsion | 45632.70598246 | Eh |
| <S^2> | 2.011 | (expected value: 2) |
| Dispersion correction | -0.264178044 | Eh |
Report data
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