GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crfe_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303634 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CrFeO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.642000 |
| Si1 | O46 | 1.637630 |
| Si1 | O40 | 1.606769 |
| Si1 | O73 | 1.594965 |
| Si2 | O42 | 1.637808 |
| Si2 | O39 | 1.625901 |
| Si2 | O58 | 1.619154 |
| Si2 | O49 | 1.611205 |
| Si3 | O35 | 1.628423 |
| Si3 | O36 | 1.627018 |
| Si3 | O37 | 1.618022 |
| Si3 | O54 | 1.615400 |
| Si4 | O31 | 1.642259 |
| Si4 | O43 | 1.627205 |
| Si4 | O75 | 1.617000 |
| Si4 | O41 | 1.591444 |
| Si5 | O72 | 1.631284 |
| Si5 | O45 | 1.620964 |
| Si5 | O51 | 1.620039 |
| Si5 | O29 | 1.616639 |
| Si6 | O34 | 1.626442 |
| Si6 | O71 | 1.618289 |
| Si6 | O35 | 1.616489 |
| Si6 | O95 | 1.615763 |
| Si7 | O64 | 1.633296 |
| Si7 | O32 | 1.631749 |
| Si7 | O96 | 1.617206 |
| Si7 | O44 | 1.608351 |
| Si8 | O41 | 1.644254 |
| Si8 | O33 | 1.631515 |
| Si8 | O39 | 1.628292 |
| Si8 | O67 | 1.587649 |
| Si9 | O69 | 1.635328 |
| Si9 | O44 | 1.627019 |
| Si9 | O53 | 1.626274 |
| Si9 | O48 | 1.602238 |
| Si10 | O47 | 1.652163 |
| Si10 | O43 | 1.619574 |
| Si10 | O34 | 1.611828 |
| Si10 | O50 | 1.608182 |
| Si11 | O68 | 1.628642 |
| Si11 | O51 | 1.621173 |
| Si11 | O38 | 1.620128 |
| Si11 | O28 | 1.615360 |
| Si12 | O52 | 1.639914 |
| Si12 | O96 | 1.630022 |
| Si12 | O29 | 1.626907 |
| Si12 | O27 | 1.602942 |
| Si13 | O63 | 1.639016 |
| Si13 | O55 | 1.613246 |
| Si13 | O68 | 1.609844 |
| Si13 | O57 | 1.604867 |
| Si14 | O61 | 1.642118 |
| Si14 | O66 | 1.627103 |
| Si14 | O54 | 1.623990 |
| Si14 | O74 | 1.571614 |
| Si15 | O57 | 1.635922 |
| Si15 | O59 | 1.623571 |
| Si15 | O60 | 1.610491 |
| Si15 | O30 | 1.607350 |
| Si16 | O63 | 1.630659 |
| Si16 | O64 | 1.614489 |
| Si16 | O70 | 1.611552 |
| Si16 | O72 | 1.610941 |
| Si17 | O61 | 1.630412 |
| Si17 | O75 | 1.623711 |
| Si17 | O71 | 1.610288 |
| Si17 | O94 | 1.592719 |
| Si18 | O58 | 1.625295 |
| Si18 | O70 | 1.622584 |
| Si18 | O62 | 1.620138 |
| Si18 | O69 | 1.608545 |
| Si19 | O55 | 1.634140 |
| Si19 | O78 | 1.631636 |
| Si19 | O89 | 1.617328 |
| Si19 | O92 | 1.603399 |
| Si20 | O83 | 1.638957 |
| Si20 | O76 | 1.623164 |
| Si20 | O59 | 1.616965 |
| Si20 | O81 | 1.614042 |
| Si21 | O85 | 1.646837 |
| Si21 | O86 | 1.639271 |
| Si21 | O84 | 1.609651 |
| Si21 | O65 | 1.590929 |
| Si22 | O80 | 1.656749 |
| Si22 | O88 | 1.617018 |
| Si22 | O36 | 1.614149 |
| Si22 | O87 | 1.609735 |
| Si23 | O82 | 1.640413 |
| Si23 | O89 | 1.627841 |
| Si23 | O28 | 1.626908 |
| Si23 | O77 | 1.602454 |
| Si24 | O92 | 1.631708 |
| Si24 | O60 | 1.630774 |
| Si24 | O90 | 1.626740 |
| Si24 | O85 | 1.599835 |
| Si25 | O93 | 1.647938 |
| Si25 | O79 | 1.635809 |
| Si25 | O76 | 1.631574 |
| Si25 | O56 | 1.584225 |
| Si26 | O91 | 1.647214 |
| Si26 | O88 | 1.633769 |
| Si26 | O66 | 1.617884 |
| Si26 | O93 | 1.591067 |
| O27 | H101 | 0.984854 |
| O30 | Al97 | 1.751199 |
| O31 | H102 | 0.964046 |
| O32 | H103 | 0.974958 |
| O33 | H104 | 0.974918 |
| O37 | H105 | 0.986249 |
| O38 | H106 | 0.980512 |
| O40 | H107 | 0.964650 |
| O42 | H108 | 0.969068 |
| O45 | H109 | 0.981638 |
| O46 | H110 | 0.962195 |
| O47 | H111 | 0.956836 |
| O49 | H112 | 0.971208 |
| O50 | H113 | 0.974043 |
| O52 | H114 | 0.961692 |
| O53 | H115 | 0.982934 |
| O56 | Al97 | 1.727266 |
| O62 | Cr99 | 2.107520 |
| O62 | Al98 | 1.767638 |
| O65 | Al97 | 1.697808 |
| O67 | Al98 | 1.718451 |
| O73 | Al98 | 1.686741 |
| O74 | Al97 | 1.723916 |
| O77 | H116 | 0.983369 |
| O78 | H117 | 0.973474 |
| O79 | H118 | 0.977620 |
| O80 | H119 | 0.958193 |
| O81 | H120 | 0.971368 |
| O82 | H121 | 0.961360 |
| O83 | H122 | 0.967833 |
| O84 | H123 | 0.966128 |
| O86 | H124 | 0.962274 |
| O87 | H125 | 0.977919 |
| O90 | H126 | 0.980499 |
| O91 | H127 | 0.965759 |
| O94 | Al98 | 1.737744 |
| O95 | H128 | 0.982390 |
| Al98 | Cr99 | 2.699397 |
| Cr99 | Fe100 | 2.119431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15590.88784897 | Eh |
| Nuclear Repulsion | 42892.65991317 | Eh |
| Electronic Energy | -58483.54776214 | Eh |
| One Electron Energy | -106963.19797436 | Eh |
| Two Electron Energy | 48479.65021222 | Eh |
| Potential Energy | -31115.06840742 | Eh |
| Kinetic Energy | 15524.18055845 | Eh |
| Virial Ratio | 2.00429699 | |
| Dispersion correction | -0.259921741 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.32764 | -3.71074 | -3.38310 |
| y | -2.46974 | 2.04802 | -0.42172 |
| z | 4.48250 | -1.67455 | 2.80795 |
| μ [Debye] | 11.22652 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15590.88784897 | Eh |
| Nuclear Repulsion | 42892.65991317 | Eh |
| <S^2> | 4.314 | (expected value: 2) |
| Dispersion correction | -0.259921741 | Eh |
Report data
This HTML file
