GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_o2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303667 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.636012 |
| Si1 | O48 | 1.634828 |
| Si1 | O73 | 1.605653 |
| Si1 | O40 | 1.603221 |
| Si2 | O42 | 1.635135 |
| Si2 | O39 | 1.629547 |
| Si2 | O58 | 1.620327 |
| Si2 | O49 | 1.608891 |
| Si3 | O36 | 1.623261 |
| Si3 | O54 | 1.622856 |
| Si3 | O35 | 1.622697 |
| Si3 | O37 | 1.611858 |
| Si4 | O31 | 1.637891 |
| Si4 | O43 | 1.625301 |
| Si4 | O75 | 1.619956 |
| Si4 | O41 | 1.590890 |
| Si5 | O72 | 1.625497 |
| Si5 | O51 | 1.619291 |
| Si5 | O45 | 1.618958 |
| Si5 | O29 | 1.618169 |
| Si6 | O71 | 1.628399 |
| Si6 | O34 | 1.626348 |
| Si6 | O35 | 1.620486 |
| Si6 | O95 | 1.614079 |
| Si7 | O32 | 1.630437 |
| Si7 | O64 | 1.625710 |
| Si7 | O96 | 1.616436 |
| Si7 | O44 | 1.615643 |
| Si8 | O41 | 1.637941 |
| Si8 | O33 | 1.627145 |
| Si8 | O39 | 1.623119 |
| Si8 | O67 | 1.594773 |
| Si9 | O69 | 1.638839 |
| Si9 | O53 | 1.623556 |
| Si9 | O44 | 1.618379 |
| Si9 | O48 | 1.608450 |
| Si10 | O47 | 1.651959 |
| Si10 | O43 | 1.621176 |
| Si10 | O34 | 1.615281 |
| Si10 | O50 | 1.606269 |
| Si11 | O68 | 1.622501 |
| Si11 | O51 | 1.621486 |
| Si11 | O38 | 1.618263 |
| Si11 | O28 | 1.616687 |
| Si12 | O52 | 1.639136 |
| Si12 | O96 | 1.631348 |
| Si12 | O29 | 1.623579 |
| Si12 | O27 | 1.602113 |
| Si13 | O57 | 1.620179 |
| Si13 | O63 | 1.619046 |
| Si13 | O55 | 1.612308 |
| Si13 | O68 | 1.611384 |
| Si14 | O61 | 1.628547 |
| Si14 | O66 | 1.613369 |
| Si14 | O54 | 1.607321 |
| Si14 | O74 | 1.603216 |
| Si15 | O30 | 1.651283 |
| Si15 | O59 | 1.621192 |
| Si15 | O57 | 1.611197 |
| Si15 | O60 | 1.605479 |
| Si16 | O70 | 1.624831 |
| Si16 | O63 | 1.614574 |
| Si16 | O64 | 1.613318 |
| Si16 | O72 | 1.611209 |
| Si17 | O94 | 1.619818 |
| Si17 | O61 | 1.616120 |
| Si17 | O75 | 1.614390 |
| Si17 | O71 | 1.611078 |
| Si18 | O62 | 1.654538 |
| Si18 | O58 | 1.620269 |
| Si18 | O70 | 1.607439 |
| Si18 | O69 | 1.607174 |
| Si19 | O78 | 1.630963 |
| Si19 | O55 | 1.627027 |
| Si19 | O89 | 1.617862 |
| Si19 | O92 | 1.612693 |
| Si20 | O83 | 1.634960 |
| Si20 | O76 | 1.628008 |
| Si20 | O59 | 1.620039 |
| Si20 | O81 | 1.609975 |
| Si21 | O85 | 1.638796 |
| Si21 | O86 | 1.637720 |
| Si21 | O84 | 1.604085 |
| Si21 | O65 | 1.600778 |
| Si22 | O80 | 1.652595 |
| Si22 | O88 | 1.619536 |
| Si22 | O36 | 1.615529 |
| Si22 | O87 | 1.605833 |
| Si23 | O82 | 1.639619 |
| Si23 | O89 | 1.629110 |
| Si23 | O28 | 1.624022 |
| Si23 | O77 | 1.601829 |
| Si24 | O60 | 1.640127 |
| Si24 | O90 | 1.624545 |
| Si24 | O92 | 1.621490 |
| Si24 | O85 | 1.605037 |
| Si25 | O93 | 1.645509 |
| Si25 | O79 | 1.629158 |
| Si25 | O76 | 1.625979 |
| Si25 | O56 | 1.589225 |
| Si26 | O91 | 1.639884 |
| Si26 | O88 | 1.628426 |
| Si26 | O66 | 1.621548 |
| Si26 | O93 | 1.588018 |
| O27 | H103 | 0.979547 |
| O30 | Zn100 | 2.048128 |
| O30 | Al97 | 1.795063 |
| O31 | H104 | 0.962176 |
| O32 | H105 | 0.975051 |
| O33 | H106 | 0.967796 |
| O37 | H107 | 0.982306 |
| O38 | H108 | 0.975772 |
| O40 | H109 | 0.963687 |
| O42 | H110 | 0.967047 |
| O45 | H111 | 0.977096 |
| O46 | H112 | 0.961130 |
| O47 | H113 | 0.958747 |
| O49 | H114 | 0.972960 |
| O50 | H115 | 0.975055 |
| O52 | H116 | 0.960373 |
| O53 | H117 | 0.979313 |
| O56 | Al97 | 1.704285 |
| O62 | Co99 | 1.915777 |
| O62 | Al98 | 1.798942 |
| O65 | Al97 | 1.676607 |
| O67 | Al98 | 1.687014 |
| O73 | Al98 | 1.678222 |
| O74 | Zn100 | 2.229848 |
| O74 | Al97 | 1.759131 |
| O77 | H118 | 0.978865 |
| O78 | H119 | 0.974851 |
| O79 | H120 | 0.970248 |
| O80 | H121 | 0.957010 |
| O81 | H122 | 0.971218 |
| O82 | H123 | 0.959567 |
| O83 | H124 | 0.965698 |
| O84 | H125 | 0.962954 |
| O86 | H126 | 0.962009 |
| O87 | H127 | 0.973053 |
| O90 | H128 | 0.979339 |
| O91 | H129 | 0.963136 |
| O94 | Co99 | 2.054720 |
| O94 | Al98 | 1.769400 |
| O95 | H130 | 0.985775 |
| Al98 | Co99 | 2.597555 |
| Co99 | Zn100 | 2.386134 |
| Co99 | O102 | 1.732899 |
| Co99 | O101 | 1.657560 |
| Zn100 | O102 | 2.233526 |
| Zn100 | O101 | 2.117795 |
| O101 | O102 | 1.392936 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16594.87252948 | Eh |
| Nuclear Repulsion | 45031.42115477 | Eh |
| Electronic Energy | -61626.29368425 | Eh |
| One Electron Energy | -112653.35149160 | Eh |
| Two Electron Energy | 51027.05780735 | Eh |
| Potential Energy | -33121.23586090 | Eh |
| Kinetic Energy | 16526.36333141 | Eh |
| Virial Ratio | 2.00414545 | |
| Dispersion correction | -0.258366857 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.04608 | -5.20307 | -2.15699 |
| y | 0.16972 | -1.35715 | -1.18743 |
| z | 10.74306 | -9.45350 | 1.28956 |
| μ [Debye] | 7.06491 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16594.87252948 | Eh |
| Nuclear Repulsion | 45031.42115477 | Eh |
| <S^2> | 0.767 | (expected value: 0.75) |
| Dispersion correction | -0.258366857 | Eh |
Report data
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