GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o1_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303753 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoGaO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.632704 |
| Si1 | O48 | 1.632018 |
| Si1 | O73 | 1.604335 |
| Si1 | O40 | 1.602480 |
| Si2 | O42 | 1.633600 |
| Si2 | O39 | 1.626111 |
| Si2 | O58 | 1.624038 |
| Si2 | O49 | 1.607501 |
| Si3 | O35 | 1.628793 |
| Si3 | O36 | 1.627840 |
| Si3 | O37 | 1.615639 |
| Si3 | O54 | 1.613811 |
| Si4 | O31 | 1.637205 |
| Si4 | O43 | 1.623628 |
| Si4 | O75 | 1.618175 |
| Si4 | O41 | 1.596284 |
| Si5 | O72 | 1.633173 |
| Si5 | O45 | 1.621861 |
| Si5 | O29 | 1.619327 |
| Si5 | O51 | 1.619315 |
| Si6 | O34 | 1.630725 |
| Si6 | O71 | 1.628384 |
| Si6 | O95 | 1.616504 |
| Si6 | O35 | 1.614921 |
| Si7 | O32 | 1.628991 |
| Si7 | O64 | 1.627597 |
| Si7 | O96 | 1.616005 |
| Si7 | O44 | 1.615696 |
| Si8 | O41 | 1.630460 |
| Si8 | O33 | 1.627204 |
| Si8 | O39 | 1.624391 |
| Si8 | O67 | 1.598187 |
| Si9 | O69 | 1.641077 |
| Si9 | O53 | 1.621820 |
| Si9 | O44 | 1.616132 |
| Si9 | O48 | 1.606982 |
| Si10 | O47 | 1.651631 |
| Si10 | O43 | 1.623048 |
| Si10 | O34 | 1.612942 |
| Si10 | O50 | 1.607771 |
| Si11 | O68 | 1.625387 |
| Si11 | O51 | 1.622234 |
| Si11 | O38 | 1.618569 |
| Si11 | O28 | 1.615393 |
| Si12 | O52 | 1.639322 |
| Si12 | O96 | 1.633135 |
| Si12 | O29 | 1.625960 |
| Si12 | O27 | 1.602766 |
| Si13 | O63 | 1.636925 |
| Si13 | O55 | 1.614146 |
| Si13 | O57 | 1.611636 |
| Si13 | O68 | 1.609890 |
| Si14 | O61 | 1.635161 |
| Si14 | O66 | 1.622498 |
| Si14 | O54 | 1.622431 |
| Si14 | O74 | 1.582946 |
| Si15 | O57 | 1.626610 |
| Si15 | O30 | 1.619487 |
| Si15 | O59 | 1.613725 |
| Si15 | O60 | 1.610987 |
| Si16 | O70 | 1.631725 |
| Si16 | O63 | 1.620813 |
| Si16 | O64 | 1.614833 |
| Si16 | O72 | 1.613522 |
| Si17 | O94 | 1.629326 |
| Si17 | O75 | 1.619299 |
| Si17 | O71 | 1.613563 |
| Si17 | O61 | 1.602988 |
| Si18 | O62 | 1.655533 |
| Si18 | O58 | 1.616186 |
| Si18 | O70 | 1.609433 |
| Si18 | O69 | 1.605873 |
| Si19 | O78 | 1.630294 |
| Si19 | O55 | 1.629700 |
| Si19 | O89 | 1.617004 |
| Si19 | O92 | 1.606022 |
| Si20 | O83 | 1.633577 |
| Si20 | O76 | 1.621032 |
| Si20 | O59 | 1.617713 |
| Si20 | O81 | 1.611203 |
| Si21 | O85 | 1.640888 |
| Si21 | O86 | 1.636916 |
| Si21 | O84 | 1.609645 |
| Si21 | O65 | 1.595207 |
| Si22 | O80 | 1.655576 |
| Si22 | O88 | 1.617863 |
| Si22 | O36 | 1.615500 |
| Si22 | O87 | 1.608754 |
| Si23 | O82 | 1.639640 |
| Si23 | O89 | 1.628597 |
| Si23 | O28 | 1.625782 |
| Si23 | O77 | 1.601494 |
| Si24 | O60 | 1.634456 |
| Si24 | O92 | 1.624744 |
| Si24 | O90 | 1.623707 |
| Si24 | O85 | 1.602432 |
| Si25 | O93 | 1.644023 |
| Si25 | O79 | 1.633947 |
| Si25 | O76 | 1.629628 |
| Si25 | O56 | 1.588029 |
| Si26 | O91 | 1.644372 |
| Si26 | O88 | 1.632464 |
| Si26 | O66 | 1.618448 |
| Si26 | O93 | 1.591287 |
| O27 | H102 | 0.984048 |
| O30 | Ga100 | 2.234253 |
| O30 | Al97 | 1.767199 |
| O31 | H103 | 0.961534 |
| O32 | H104 | 0.973075 |
| O33 | H105 | 0.967393 |
| O37 | H106 | 0.983460 |
| O38 | H107 | 0.978920 |
| O40 | H108 | 0.962516 |
| O42 | H109 | 0.964811 |
| O45 | H110 | 0.983574 |
| O46 | H111 | 0.956118 |
| O47 | H112 | 0.958714 |
| O49 | H113 | 0.971135 |
| O50 | H114 | 0.975823 |
| O52 | H115 | 0.962484 |
| O53 | H116 | 0.977471 |
| O56 | Al97 | 1.709693 |
| O62 | Co99 | 1.854171 |
| O62 | Al98 | 1.808637 |
| O65 | Al97 | 1.693673 |
| O67 | Al98 | 1.678806 |
| O73 | Al98 | 1.676814 |
| O74 | Al97 | 1.738652 |
| O77 | H117 | 0.980632 |
| O78 | H118 | 0.971944 |
| O79 | H119 | 0.971719 |
| O80 | H120 | 0.957258 |
| O81 | H121 | 0.967588 |
| O82 | H122 | 0.959925 |
| O83 | H123 | 0.959353 |
| O84 | H124 | 0.966205 |
| O86 | H125 | 0.961333 |
| O87 | H126 | 0.976954 |
| O90 | H127 | 0.973297 |
| O91 | H128 | 0.964952 |
| O94 | Co99 | 2.045000 |
| O94 | Al98 | 1.765280 |
| O95 | H129 | 0.984924 |
| Al98 | Co99 | 2.482637 |
| Co99 | O101 | 1.538813 |
| Ga100 | O101 | 2.068086 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16665.25773669 | Eh |
| Nuclear Repulsion | 44152.29440907 | Eh |
| Electronic Energy | -60817.55214576 | Eh |
| One Electron Energy | -110996.35290267 | Eh |
| Two Electron Energy | 50178.80075690 | Eh |
| Potential Energy | -33262.66794198 | Eh |
| Kinetic Energy | 16597.41020528 | Eh |
| Virial Ratio | 2.00408784 | |
| Dispersion correction | -0.255291157 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.01280 | -13.26417 | -3.25137 |
| y | 7.33756 | -8.45306 | -1.11551 |
| z | 9.37324 | -6.94202 | 2.43122 |
| μ [Debye] | 10.70173 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16665.25773669 | Eh |
| Nuclear Repulsion | 44152.29440907 | Eh |
| <S^2> | 2.304 | (expected value: 2) |
| Dispersion correction | -0.255291157 | Eh |
Report data
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