GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coge_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303746 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoGeO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641666 |
| Si1 | O46 | 1.637625 |
| Si1 | O40 | 1.609216 |
| Si1 | O73 | 1.593793 |
| Si2 | O42 | 1.635221 |
| Si2 | O39 | 1.624550 |
| Si2 | O58 | 1.615830 |
| Si2 | O49 | 1.612215 |
| Si3 | O54 | 1.633339 |
| Si3 | O36 | 1.625988 |
| Si3 | O37 | 1.613567 |
| Si3 | O35 | 1.612174 |
| Si4 | O31 | 1.643521 |
| Si4 | O43 | 1.633755 |
| Si4 | O75 | 1.620784 |
| Si4 | O41 | 1.587102 |
| Si5 | O51 | 1.624970 |
| Si5 | O72 | 1.620614 |
| Si5 | O45 | 1.618320 |
| Si5 | O29 | 1.615106 |
| Si6 | O35 | 1.631117 |
| Si6 | O34 | 1.623807 |
| Si6 | O71 | 1.614997 |
| Si6 | O95 | 1.613333 |
| Si7 | O32 | 1.631911 |
| Si7 | O64 | 1.630042 |
| Si7 | O96 | 1.618363 |
| Si7 | O44 | 1.605322 |
| Si8 | O41 | 1.650323 |
| Si8 | O33 | 1.633381 |
| Si8 | O39 | 1.627919 |
| Si8 | O67 | 1.585012 |
| Si9 | O69 | 1.633314 |
| Si9 | O44 | 1.627378 |
| Si9 | O53 | 1.625010 |
| Si9 | O48 | 1.601903 |
| Si10 | O47 | 1.655511 |
| Si10 | O34 | 1.616772 |
| Si10 | O43 | 1.616203 |
| Si10 | O50 | 1.607217 |
| Si11 | O68 | 1.630518 |
| Si11 | O38 | 1.620169 |
| Si11 | O28 | 1.618815 |
| Si11 | O51 | 1.616331 |
| Si12 | O52 | 1.640738 |
| Si12 | O96 | 1.626500 |
| Si12 | O29 | 1.625093 |
| Si12 | O27 | 1.601464 |
| Si13 | O57 | 1.632753 |
| Si13 | O55 | 1.615863 |
| Si13 | O63 | 1.615722 |
| Si13 | O68 | 1.608273 |
| Si14 | O74 | 1.639760 |
| Si14 | O66 | 1.611083 |
| Si14 | O61 | 1.610325 |
| Si14 | O54 | 1.602399 |
| Si15 | O30 | 1.677871 |
| Si15 | O59 | 1.615679 |
| Si15 | O57 | 1.604338 |
| Si15 | O60 | 1.601451 |
| Si16 | O63 | 1.635622 |
| Si16 | O64 | 1.613572 |
| Si16 | O72 | 1.612146 |
| Si16 | O70 | 1.606641 |
| Si17 | O61 | 1.644357 |
| Si17 | O71 | 1.618596 |
| Si17 | O75 | 1.618192 |
| Si17 | O94 | 1.582455 |
| Si18 | O70 | 1.625034 |
| Si18 | O58 | 1.620652 |
| Si18 | O62 | 1.619346 |
| Si18 | O69 | 1.610031 |
| Si19 | O78 | 1.629958 |
| Si19 | O55 | 1.627490 |
| Si19 | O92 | 1.616732 |
| Si19 | O89 | 1.613359 |
| Si20 | O83 | 1.633676 |
| Si20 | O76 | 1.626962 |
| Si20 | O59 | 1.624367 |
| Si20 | O81 | 1.606902 |
| Si21 | O85 | 1.635036 |
| Si21 | O86 | 1.634149 |
| Si21 | O65 | 1.604793 |
| Si21 | O84 | 1.602541 |
| Si22 | O80 | 1.650106 |
| Si22 | O88 | 1.623395 |
| Si22 | O36 | 1.612834 |
| Si22 | O87 | 1.605264 |
| Si23 | O82 | 1.638066 |
| Si23 | O89 | 1.633060 |
| Si23 | O28 | 1.623120 |
| Si23 | O77 | 1.601930 |
| Si24 | O60 | 1.644333 |
| Si24 | O90 | 1.621252 |
| Si24 | O92 | 1.616434 |
| Si24 | O85 | 1.606010 |
| Si25 | O93 | 1.636238 |
| Si25 | O79 | 1.626462 |
| Si25 | O76 | 1.624630 |
| Si25 | O56 | 1.595939 |
| Si26 | O91 | 1.636121 |
| Si26 | O88 | 1.623360 |
| Si26 | O66 | 1.622214 |
| Si26 | O93 | 1.591528 |
| O27 | H101 | 0.979075 |
| O30 | Ge100 | 2.039984 |
| O30 | Al97 | 1.827897 |
| O31 | H102 | 0.964022 |
| O32 | H103 | 0.972253 |
| O33 | H104 | 0.972577 |
| O37 | H105 | 0.983564 |
| O38 | H106 | 0.979284 |
| O40 | H107 | 0.964795 |
| O42 | H108 | 0.961684 |
| O45 | H109 | 0.977011 |
| O46 | H110 | 0.960291 |
| O47 | H111 | 0.956836 |
| O49 | H112 | 0.969288 |
| O50 | H113 | 0.974908 |
| O52 | H114 | 0.959658 |
| O53 | H115 | 0.975717 |
| O56 | Al97 | 1.688717 |
| O62 | Co99 | 1.975290 |
| O62 | Al98 | 1.763461 |
| O65 | Al97 | 1.668717 |
| O67 | Al98 | 1.720150 |
| O73 | Al98 | 1.688518 |
| O74 | Ge100 | 2.156252 |
| O74 | Al97 | 1.783502 |
| O77 | H116 | 0.980575 |
| O78 | H117 | 0.974520 |
| O79 | H118 | 0.968029 |
| O80 | H119 | 0.958292 |
| O81 | H120 | 0.970992 |
| O82 | H121 | 0.961151 |
| O83 | H122 | 0.966129 |
| O84 | H123 | 0.961457 |
| O86 | H124 | 0.960037 |
| O87 | H125 | 0.972110 |
| O90 | H126 | 0.978429 |
| O91 | H127 | 0.962028 |
| O94 | Al98 | 1.750657 |
| O95 | H128 | 0.983162 |
| Co99 | Ge100 | 2.188327 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16742.28046728 | Eh |
| Nuclear Repulsion | 43580.15599649 | Eh |
| Electronic Energy | -60322.43646378 | Eh |
| One Electron Energy | -109963.89921839 | Eh |
| Two Electron Energy | 49641.46275461 | Eh |
| Potential Energy | -33416.89698096 | Eh |
| Kinetic Energy | 16674.61651368 | Eh |
| Virial Ratio | 2.00405790 | |
| Dispersion correction | -0.253743603 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.10568 | 0.47233 | -1.63336 |
| y | 2.31018 | -5.01660 | -2.70642 |
| z | 10.71833 | -9.00212 | 1.71621 |
| μ [Debye] | 9.14268 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16742.28046728 | Eh |
| Nuclear Repulsion | 43580.15599649 | Eh |
| <S^2> | 1.137 | (expected value: 0.75) |
| Dispersion correction | -0.253743603 | Eh |
Report data
This HTML file
