GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303655 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70Si26Zr |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.648925 |
| Si1 | O46 | 1.639417 |
| Si1 | O40 | 1.611976 |
| Si1 | O73 | 1.583632 |
| Si2 | O42 | 1.642635 |
| Si2 | O39 | 1.622573 |
| Si2 | O58 | 1.617745 |
| Si2 | O49 | 1.616927 |
| Si3 | O36 | 1.638304 |
| Si3 | O37 | 1.622576 |
| Si3 | O54 | 1.619964 |
| Si3 | O35 | 1.614149 |
| Si4 | O31 | 1.651999 |
| Si4 | O43 | 1.639350 |
| Si4 | O75 | 1.612848 |
| Si4 | O41 | 1.594121 |
| Si5 | O51 | 1.637750 |
| Si5 | O72 | 1.616471 |
| Si5 | O45 | 1.615844 |
| Si5 | O29 | 1.610457 |
| Si6 | O35 | 1.631969 |
| Si6 | O34 | 1.629481 |
| Si6 | O95 | 1.617910 |
| Si6 | O71 | 1.601918 |
| Si7 | O64 | 1.638416 |
| Si7 | O32 | 1.633824 |
| Si7 | O96 | 1.623697 |
| Si7 | O44 | 1.594255 |
| Si8 | O41 | 1.651160 |
| Si8 | O33 | 1.639821 |
| Si8 | O39 | 1.636119 |
| Si8 | O67 | 1.582868 |
| Si9 | O44 | 1.642219 |
| Si9 | O53 | 1.628918 |
| Si9 | O69 | 1.621507 |
| Si9 | O48 | 1.598231 |
| Si10 | O47 | 1.658606 |
| Si10 | O43 | 1.614161 |
| Si10 | O34 | 1.613699 |
| Si10 | O50 | 1.612805 |
| Si11 | O68 | 1.655901 |
| Si11 | O28 | 1.622255 |
| Si11 | O38 | 1.619667 |
| Si11 | O51 | 1.604116 |
| Si12 | O52 | 1.643268 |
| Si12 | O29 | 1.631862 |
| Si12 | O96 | 1.621866 |
| Si12 | O27 | 1.601173 |
| Si13 | O55 | 1.652566 |
| Si13 | O57 | 1.639641 |
| Si13 | O63 | 1.607915 |
| Si13 | O68 | 1.596155 |
| Si14 | O66 | 1.632015 |
| Si14 | O54 | 1.623028 |
| Si14 | O74 | 1.608060 |
| Si14 | O61 | 1.597710 |
| Si15 | O57 | 1.635505 |
| Si15 | O60 | 1.629731 |
| Si15 | O30 | 1.616699 |
| Si15 | O59 | 1.593404 |
| Si16 | O63 | 1.652327 |
| Si16 | O72 | 1.617344 |
| Si16 | O64 | 1.612780 |
| Si16 | O70 | 1.589133 |
| Si17 | O75 | 1.632867 |
| Si17 | O61 | 1.630531 |
| Si17 | O71 | 1.629296 |
| Si17 | O94 | 1.568861 |
| Si18 | O70 | 1.652319 |
| Si18 | O58 | 1.627411 |
| Si18 | O69 | 1.620601 |
| Si18 | O62 | 1.595986 |
| Si19 | O55 | 1.651100 |
| Si19 | O78 | 1.634474 |
| Si19 | O92 | 1.628161 |
| Si19 | O89 | 1.603765 |
| Si20 | O59 | 1.642962 |
| Si20 | O83 | 1.627681 |
| Si20 | O76 | 1.605573 |
| Si20 | O81 | 1.604739 |
| Si21 | O85 | 1.654327 |
| Si21 | O86 | 1.639671 |
| Si21 | O65 | 1.622744 |
| Si21 | O84 | 1.608619 |
| Si22 | O80 | 1.653813 |
| Si22 | O88 | 1.626232 |
| Si22 | O87 | 1.612392 |
| Si22 | O36 | 1.609220 |
| Si23 | O89 | 1.644630 |
| Si23 | O82 | 1.633170 |
| Si23 | O28 | 1.624100 |
| Si23 | O77 | 1.602702 |
| Si24 | O60 | 1.635798 |
| Si24 | O92 | 1.630666 |
| Si24 | O90 | 1.627551 |
| Si24 | O85 | 1.610962 |
| Si25 | O76 | 1.642558 |
| Si25 | O79 | 1.630589 |
| Si25 | O93 | 1.623047 |
| Si25 | O56 | 1.601972 |
| Si26 | O91 | 1.645305 |
| Si26 | O88 | 1.627232 |
| Si26 | O93 | 1.611789 |
| Si26 | O66 | 1.604292 |
| O27 | H101 | 0.983730 |
| O30 | Zr100 | 2.352560 |
| O30 | Al97 | 1.787854 |
| O31 | H102 | 0.968811 |
| O32 | H103 | 0.971142 |
| O33 | H104 | 0.979041 |
| O37 | H105 | 0.985371 |
| O38 | H106 | 0.988614 |
| O40 | H107 | 0.963274 |
| O42 | H108 | 0.968867 |
| O45 | H109 | 0.979476 |
| O46 | H110 | 0.959805 |
| O47 | H111 | 0.955748 |
| O49 | H112 | 0.974696 |
| O50 | H113 | 0.979135 |
| O52 | H114 | 0.959348 |
| O53 | H115 | 0.979433 |
| O56 | Al97 | 1.702363 |
| O62 | Al98 | 1.760310 |
| O65 | Al97 | 1.752117 |
| O67 | Al98 | 1.737109 |
| O73 | Al98 | 1.701470 |
| O74 | Al97 | 1.702327 |
| O77 | H116 | 0.992308 |
| O78 | H117 | 0.985708 |
| O79 | H118 | 0.969522 |
| O80 | H119 | 0.960616 |
| O81 | H120 | 0.967985 |
| O82 | H121 | 0.962140 |
| O83 | H122 | 0.953024 |
| O84 | H123 | 0.980912 |
| O86 | H124 | 0.985533 |
| O87 | H125 | 0.977900 |
| O90 | H126 | 0.994530 |
| O91 | H127 | 0.973591 |
| O94 | Al98 | 1.718240 |
| O95 | H128 | 0.980419 |
| Al97 | Zr100 | 2.947195 |
| Co99 | Zr100 | 2.401156 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14712.85099562 | Eh |
| Nuclear Repulsion | 41749.58914063 | Eh |
| Electronic Energy | -56462.44013626 | Eh |
| One Electron Energy | -103496.06025467 | Eh |
| Two Electron Energy | 47033.62011841 | Eh |
| Potential Energy | -29328.60545538 | Eh |
| Kinetic Energy | 14615.75445976 | Eh |
| Virial Ratio | 2.00664328 | |
| Dispersion correction | -0.260846451 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.08829 | -29.72118 | -2.63289 |
| y | 127.04812 | -133.03790 | -5.98978 |
| z | 1.29963 | 3.92512 | 5.22475 |
| μ [Debye] | 21.28254 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14712.85099562 | Eh |
| Nuclear Repulsion | 41749.58914063 | Eh |
| <S^2> | 1.549 | (expected value: 0.75) |
| Dispersion correction | -0.260846451 | Eh |
Report data
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