GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303654 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70Si26Zr |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.646013 |
| Si1 | O46 | 1.637852 |
| Si1 | O40 | 1.610991 |
| Si1 | O73 | 1.586822 |
| Si2 | O42 | 1.639983 |
| Si2 | O39 | 1.622216 |
| Si2 | O58 | 1.617670 |
| Si2 | O49 | 1.614818 |
| Si3 | O36 | 1.635132 |
| Si3 | O37 | 1.620809 |
| Si3 | O54 | 1.618919 |
| Si3 | O35 | 1.616814 |
| Si4 | O31 | 1.648178 |
| Si4 | O43 | 1.635454 |
| Si4 | O75 | 1.614412 |
| Si4 | O41 | 1.593762 |
| Si5 | O51 | 1.632670 |
| Si5 | O72 | 1.620647 |
| Si5 | O45 | 1.616684 |
| Si5 | O29 | 1.611789 |
| Si6 | O34 | 1.629667 |
| Si6 | O35 | 1.627964 |
| Si6 | O95 | 1.617674 |
| Si6 | O71 | 1.608578 |
| Si7 | O64 | 1.638491 |
| Si7 | O32 | 1.633237 |
| Si7 | O96 | 1.621114 |
| Si7 | O44 | 1.598014 |
| Si8 | O41 | 1.648537 |
| Si8 | O33 | 1.636795 |
| Si8 | O39 | 1.633249 |
| Si8 | O67 | 1.585372 |
| Si9 | O44 | 1.637732 |
| Si9 | O53 | 1.627502 |
| Si9 | O69 | 1.624616 |
| Si9 | O48 | 1.599638 |
| Si10 | O47 | 1.657102 |
| Si10 | O43 | 1.616019 |
| Si10 | O34 | 1.613726 |
| Si10 | O50 | 1.611544 |
| Si11 | O68 | 1.650523 |
| Si11 | O28 | 1.620385 |
| Si11 | O38 | 1.619796 |
| Si11 | O51 | 1.608086 |
| Si12 | O52 | 1.642182 |
| Si12 | O29 | 1.630486 |
| Si12 | O96 | 1.624433 |
| Si12 | O27 | 1.601215 |
| Si13 | O55 | 1.640738 |
| Si13 | O57 | 1.631946 |
| Si13 | O63 | 1.619941 |
| Si13 | O68 | 1.598557 |
| Si14 | O66 | 1.627754 |
| Si14 | O54 | 1.621492 |
| Si14 | O61 | 1.604597 |
| Si14 | O74 | 1.600336 |
| Si15 | O57 | 1.641003 |
| Si15 | O30 | 1.617293 |
| Si15 | O60 | 1.616666 |
| Si15 | O59 | 1.601915 |
| Si16 | O63 | 1.649012 |
| Si16 | O72 | 1.614756 |
| Si16 | O64 | 1.614387 |
| Si16 | O70 | 1.595068 |
| Si17 | O75 | 1.627579 |
| Si17 | O61 | 1.627391 |
| Si17 | O71 | 1.626041 |
| Si17 | O94 | 1.580395 |
| Si18 | O70 | 1.643728 |
| Si18 | O58 | 1.623080 |
| Si18 | O69 | 1.617610 |
| Si18 | O62 | 1.600074 |
| Si19 | O55 | 1.646748 |
| Si19 | O78 | 1.629324 |
| Si19 | O92 | 1.614333 |
| Si19 | O89 | 1.605710 |
| Si20 | O59 | 1.632452 |
| Si20 | O83 | 1.630302 |
| Si20 | O76 | 1.609316 |
| Si20 | O81 | 1.606547 |
| Si21 | O85 | 1.648586 |
| Si21 | O86 | 1.640284 |
| Si21 | O65 | 1.615610 |
| Si21 | O84 | 1.607681 |
| Si22 | O80 | 1.653756 |
| Si22 | O88 | 1.623862 |
| Si22 | O87 | 1.610921 |
| Si22 | O36 | 1.610707 |
| Si23 | O89 | 1.640176 |
| Si23 | O82 | 1.634968 |
| Si23 | O28 | 1.625473 |
| Si23 | O77 | 1.602811 |
| Si24 | O60 | 1.636008 |
| Si24 | O92 | 1.623677 |
| Si24 | O90 | 1.618233 |
| Si24 | O85 | 1.606139 |
| Si25 | O76 | 1.637571 |
| Si25 | O79 | 1.631649 |
| Si25 | O93 | 1.629005 |
| Si25 | O56 | 1.598515 |
| Si26 | O91 | 1.644775 |
| Si26 | O88 | 1.628239 |
| Si26 | O66 | 1.608339 |
| Si26 | O93 | 1.604585 |
| O27 | H101 | 0.984337 |
| O30 | Zr100 | 2.284891 |
| O30 | Al97 | 1.776787 |
| O31 | H102 | 0.967306 |
| O32 | H103 | 0.971637 |
| O33 | H104 | 0.976255 |
| O37 | H105 | 0.985484 |
| O38 | H106 | 0.987943 |
| O40 | H107 | 0.963588 |
| O42 | H108 | 0.966523 |
| O45 | H109 | 0.979887 |
| O46 | H110 | 0.959821 |
| O47 | H111 | 0.956710 |
| O49 | H112 | 0.972794 |
| O50 | H113 | 0.978747 |
| O52 | H114 | 0.960066 |
| O53 | H115 | 0.979354 |
| O56 | Al97 | 1.708080 |
| O62 | Al98 | 1.762501 |
| O65 | Al97 | 1.731380 |
| O67 | Al98 | 1.726521 |
| O73 | Al98 | 1.697277 |
| O74 | Al97 | 1.708522 |
| O77 | H116 | 0.992585 |
| O78 | H117 | 0.973996 |
| O79 | H118 | 0.969801 |
| O80 | H119 | 0.959467 |
| O81 | H120 | 0.965238 |
| O82 | H121 | 0.961572 |
| O83 | H122 | 0.956311 |
| O84 | H123 | 0.973866 |
| O86 | H124 | 0.983289 |
| O87 | H125 | 0.976378 |
| O90 | H126 | 0.978374 |
| O91 | H127 | 0.970873 |
| O94 | Al98 | 1.729066 |
| O95 | H128 | 0.981902 |
| Al97 | Zr100 | 2.971146 |
| Co99 | Zr100 | 2.542957 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14712.85393370 | Eh |
| Nuclear Repulsion | 41697.38867690 | Eh |
| Electronic Energy | -56410.24261060 | Eh |
| One Electron Energy | -103392.28433579 | Eh |
| Two Electron Energy | 46982.04172519 | Eh |
| Potential Energy | -29328.98459154 | Eh |
| Kinetic Energy | 14616.13065784 | Eh |
| Virial Ratio | 2.00661757 | |
| Dispersion correction | -0.259780316 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.94192 | -26.82073 | -2.87881 |
| y | 116.40124 | -121.24726 | -4.84602 |
| z | 5.43131 | -1.04435 | 4.38696 |
| μ [Debye] | 18.15507 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14712.8539337 | Eh |
| Nuclear Repulsion | 41697.3886769 | Eh |
| <S^2> | 3.844 | (expected value: 3.75) |
| Dispersion correction | -0.259780316 | Eh |
Report data
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