GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_fa3_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303798 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.634787 |
| Si1 | O48 | 1.633439 |
| Si1 | O40 | 1.606437 |
| Si1 | O73 | 1.604752 |
| Si2 | O42 | 1.634145 |
| Si2 | O39 | 1.622844 |
| Si2 | O58 | 1.620563 |
| Si2 | O49 | 1.607919 |
| Si3 | O36 | 1.624018 |
| Si3 | O35 | 1.621748 |
| Si3 | O54 | 1.617310 |
| Si3 | O37 | 1.613234 |
| Si4 | O31 | 1.638567 |
| Si4 | O43 | 1.627473 |
| Si4 | O75 | 1.618372 |
| Si4 | O41 | 1.593869 |
| Si5 | O72 | 1.626546 |
| Si5 | O29 | 1.619874 |
| Si5 | O45 | 1.619592 |
| Si5 | O51 | 1.619510 |
| Si6 | O34 | 1.629574 |
| Si6 | O71 | 1.628334 |
| Si6 | O35 | 1.622031 |
| Si6 | O95 | 1.618816 |
| Si7 | O32 | 1.629849 |
| Si7 | O64 | 1.625577 |
| Si7 | O44 | 1.614979 |
| Si7 | O96 | 1.613203 |
| Si8 | O41 | 1.635593 |
| Si8 | O33 | 1.630152 |
| Si8 | O39 | 1.623513 |
| Si8 | O67 | 1.595034 |
| Si9 | O69 | 1.634520 |
| Si9 | O53 | 1.620219 |
| Si9 | O44 | 1.619527 |
| Si9 | O48 | 1.608711 |
| Si10 | O47 | 1.654222 |
| Si10 | O43 | 1.620867 |
| Si10 | O34 | 1.615689 |
| Si10 | O50 | 1.608652 |
| Si11 | O68 | 1.626242 |
| Si11 | O51 | 1.622192 |
| Si11 | O38 | 1.619834 |
| Si11 | O28 | 1.618528 |
| Si12 | O52 | 1.638898 |
| Si12 | O96 | 1.634447 |
| Si12 | O29 | 1.623027 |
| Si12 | O27 | 1.601872 |
| Si13 | O63 | 1.623130 |
| Si13 | O55 | 1.616711 |
| Si13 | O57 | 1.614329 |
| Si13 | O68 | 1.613335 |
| Si14 | O61 | 1.629855 |
| Si14 | O66 | 1.617446 |
| Si14 | O54 | 1.610062 |
| Si14 | O74 | 1.596743 |
| Si15 | O30 | 1.631513 |
| Si15 | O59 | 1.620257 |
| Si15 | O57 | 1.619773 |
| Si15 | O60 | 1.610455 |
| Si16 | O70 | 1.621390 |
| Si16 | O64 | 1.619664 |
| Si16 | O63 | 1.613060 |
| Si16 | O72 | 1.611516 |
| Si17 | O94 | 1.622802 |
| Si17 | O71 | 1.621331 |
| Si17 | O75 | 1.618931 |
| Si17 | O61 | 1.609941 |
| Si18 | O62 | 1.635876 |
| Si18 | O69 | 1.618018 |
| Si18 | O58 | 1.610233 |
| Si18 | O70 | 1.606921 |
| Si19 | O78 | 1.632392 |
| Si19 | O55 | 1.628314 |
| Si19 | O89 | 1.615580 |
| Si19 | O92 | 1.609847 |
| Si20 | O83 | 1.634857 |
| Si20 | O76 | 1.625524 |
| Si20 | O59 | 1.618875 |
| Si20 | O81 | 1.610067 |
| Si21 | O85 | 1.637816 |
| Si21 | O86 | 1.635346 |
| Si21 | O84 | 1.609383 |
| Si21 | O65 | 1.598048 |
| Si22 | O80 | 1.652236 |
| Si22 | O88 | 1.619143 |
| Si22 | O36 | 1.615063 |
| Si22 | O87 | 1.606477 |
| Si23 | O82 | 1.640330 |
| Si23 | O89 | 1.630466 |
| Si23 | O28 | 1.624687 |
| Si23 | O77 | 1.602034 |
| Si24 | O60 | 1.634389 |
| Si24 | O92 | 1.623332 |
| Si24 | O90 | 1.623055 |
| Si24 | O85 | 1.605388 |
| Si25 | O93 | 1.644040 |
| Si25 | O79 | 1.631639 |
| Si25 | O76 | 1.627302 |
| Si25 | O56 | 1.589382 |
| Si26 | O91 | 1.640945 |
| Si26 | O88 | 1.629777 |
| Si26 | O66 | 1.618543 |
| Si26 | O93 | 1.589233 |
| O27 | H109 | 0.981358 |
| O30 | Cd100 | 2.157016 |
| O30 | Al97 | 1.768181 |
| O31 | H110 | 0.963089 |
| O32 | H111 | 0.971850 |
| O33 | H112 | 0.968390 |
| O37 | H113 | 0.981323 |
| O38 | H114 | 0.980726 |
| O40 | H115 | 0.963927 |
| O42 | H116 | 0.960897 |
| O45 | H117 | 0.980276 |
| O46 | H118 | 0.963108 |
| O47 | H119 | 0.960713 |
| O49 | H120 | 0.969470 |
| O50 | H121 | 0.979370 |
| O52 | H122 | 0.960883 |
| O53 | H123 | 0.974259 |
| O56 | Al97 | 1.708963 |
| O62 | Co99 | 1.923622 |
| O62 | Al98 | 1.764490 |
| O65 | Al97 | 1.685357 |
| O67 | Al98 | 1.686515 |
| O73 | Al98 | 1.687760 |
| O74 | Cd100 | 2.391227 |
| O74 | Al97 | 1.742122 |
| O77 | H124 | 0.981484 |
| O78 | H125 | 0.972943 |
| O79 | H126 | 0.969340 |
| O80 | H127 | 0.956122 |
| O81 | H128 | 0.969990 |
| O82 | H129 | 0.960986 |
| O83 | H130 | 0.962830 |
| O84 | H131 | 0.963207 |
| O86 | H132 | 0.961813 |
| O87 | H133 | 0.972972 |
| O90 | H134 | 0.975962 |
| O91 | H135 | 0.964039 |
| O94 | Co99 | 2.093159 |
| O94 | Al98 | 1.761269 |
| O95 | H136 | 0.989782 |
| Al97 | Cd100 | 2.898258 |
| Al98 | Co99 | 2.504447 |
| Co99 | Cd100 | 2.767725 |
| Co99 | O101 | 1.855153 |
| Co99 | O107 | 1.660406 |
| Co99 | O108 | 1.653187 |
| Cd100 | O101 | 2.066774 |
| Cd100 | O108 | 1.927269 |
| O101 | C102 | 1.436854 |
| C102 | H103 | 1.099975 |
| C102 | H105 | 1.098444 |
| C102 | H106 | 1.093684 |
| H104 | O107 | 0.961249 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15099.27244580 | Eh |
| Nuclear Repulsion | 45721.87417344 | Eh |
| Electronic Energy | -60821.14661924 | Eh |
| One Electron Energy | -112004.16637174 | Eh |
| Two Electron Energy | 51183.01975250 | Eh |
| Potential Energy | -30028.76299407 | Eh |
| Kinetic Energy | 14929.49054827 | Eh |
| Virial Ratio | 2.01137225 | |
| Dispersion correction | -0.276981927 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.65656 | 40.38729 | -3.26927 |
| y | 48.57779 | -49.85398 | -1.27620 |
| z | 45.75319 | -43.74581 | 2.00738 |
| μ [Debye] | 10.27666 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15099.2724458 | Eh |
| Nuclear Repulsion | 45721.87417344 | Eh |
| <S^2> | 0.757 | (expected value: 0.75) |
| Dispersion correction | -0.276981927 | Eh |
Report data
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