GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303680 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639978 |
| Si1 | O46 | 1.636901 |
| Si1 | O40 | 1.606865 |
| Si1 | O73 | 1.595774 |
| Si2 | O42 | 1.632435 |
| Si2 | O39 | 1.631965 |
| Si2 | O58 | 1.617905 |
| Si2 | O49 | 1.610927 |
| Si3 | O35 | 1.630102 |
| Si3 | O36 | 1.625619 |
| Si3 | O37 | 1.618702 |
| Si3 | O54 | 1.616766 |
| Si4 | O31 | 1.642286 |
| Si4 | O75 | 1.620528 |
| Si4 | O43 | 1.618930 |
| Si4 | O41 | 1.591746 |
| Si5 | O72 | 1.629549 |
| Si5 | O51 | 1.621284 |
| Si5 | O45 | 1.619885 |
| Si5 | O29 | 1.616763 |
| Si6 | O34 | 1.625781 |
| Si6 | O71 | 1.620743 |
| Si6 | O35 | 1.615234 |
| Si6 | O95 | 1.613614 |
| Si7 | O64 | 1.634526 |
| Si7 | O32 | 1.631606 |
| Si7 | O96 | 1.616440 |
| Si7 | O44 | 1.609640 |
| Si8 | O41 | 1.648865 |
| Si8 | O39 | 1.631798 |
| Si8 | O33 | 1.627363 |
| Si8 | O67 | 1.583792 |
| Si9 | O69 | 1.637592 |
| Si9 | O44 | 1.625678 |
| Si9 | O53 | 1.625451 |
| Si9 | O48 | 1.602670 |
| Si10 | O47 | 1.649470 |
| Si10 | O43 | 1.624849 |
| Si10 | O34 | 1.609139 |
| Si10 | O50 | 1.604924 |
| Si11 | O68 | 1.627123 |
| Si11 | O51 | 1.619968 |
| Si11 | O38 | 1.617542 |
| Si11 | O28 | 1.614755 |
| Si12 | O52 | 1.639440 |
| Si12 | O96 | 1.630088 |
| Si12 | O29 | 1.626324 |
| Si12 | O27 | 1.602582 |
| Si13 | O63 | 1.643984 |
| Si13 | O57 | 1.614662 |
| Si13 | O55 | 1.609394 |
| Si13 | O68 | 1.606132 |
| Si14 | O61 | 1.644713 |
| Si14 | O54 | 1.626080 |
| Si14 | O66 | 1.621069 |
| Si14 | O74 | 1.579987 |
| Si15 | O57 | 1.638664 |
| Si15 | O59 | 1.620249 |
| Si15 | O30 | 1.618292 |
| Si15 | O60 | 1.605926 |
| Si16 | O63 | 1.636666 |
| Si16 | O70 | 1.619174 |
| Si16 | O64 | 1.614120 |
| Si16 | O72 | 1.611024 |
| Si17 | O61 | 1.633384 |
| Si17 | O75 | 1.630298 |
| Si17 | O71 | 1.601931 |
| Si17 | O94 | 1.589564 |
| Si18 | O58 | 1.633140 |
| Si18 | O62 | 1.626723 |
| Si18 | O70 | 1.620176 |
| Si18 | O69 | 1.606124 |
| Si19 | O55 | 1.634465 |
| Si19 | O78 | 1.630004 |
| Si19 | O89 | 1.614615 |
| Si19 | O92 | 1.605027 |
| Si20 | O83 | 1.636316 |
| Si20 | O76 | 1.623498 |
| Si20 | O59 | 1.618364 |
| Si20 | O81 | 1.611258 |
| Si21 | O85 | 1.645130 |
| Si21 | O86 | 1.636079 |
| Si21 | O84 | 1.610757 |
| Si21 | O65 | 1.594287 |
| Si22 | O80 | 1.656525 |
| Si22 | O88 | 1.617083 |
| Si22 | O36 | 1.615391 |
| Si22 | O87 | 1.608611 |
| Si23 | O82 | 1.638960 |
| Si23 | O89 | 1.629016 |
| Si23 | O28 | 1.624748 |
| Si23 | O77 | 1.600865 |
| Si24 | O60 | 1.632813 |
| Si24 | O92 | 1.627038 |
| Si24 | O90 | 1.623401 |
| Si24 | O85 | 1.602942 |
| Si25 | O93 | 1.648013 |
| Si25 | O79 | 1.634278 |
| Si25 | O76 | 1.630692 |
| Si25 | O56 | 1.586205 |
| Si26 | O91 | 1.645070 |
| Si26 | O88 | 1.633441 |
| Si26 | O66 | 1.619450 |
| Si26 | O93 | 1.590252 |
| O27 | H108 | 0.983517 |
| O30 | Al97 | 1.760991 |
| O31 | H109 | 0.963274 |
| O32 | H110 | 0.974841 |
| O33 | H111 | 0.971509 |
| O37 | H112 | 0.987726 |
| O38 | H113 | 0.977852 |
| O40 | H114 | 0.962536 |
| O42 | H115 | 0.967393 |
| O45 | H116 | 0.980545 |
| O46 | H117 | 0.959832 |
| O47 | H118 | 0.956342 |
| O49 | H119 | 0.972129 |
| O50 | H120 | 0.969248 |
| O52 | H121 | 0.961392 |
| O53 | H122 | 0.981309 |
| O56 | Al97 | 1.720744 |
| O62 | Al98 | 1.776683 |
| O65 | Al97 | 1.702794 |
| O67 | Al98 | 1.723350 |
| O73 | Al98 | 1.679847 |
| O74 | Al97 | 1.747190 |
| O77 | H123 | 0.979134 |
| O78 | H124 | 0.971946 |
| O79 | H125 | 0.975287 |
| O80 | H126 | 0.958575 |
| O81 | H127 | 0.970257 |
| O82 | H128 | 0.960268 |
| O83 | H129 | 0.963283 |
| O84 | H130 | 0.966473 |
| O86 | H131 | 0.962653 |
| O87 | H132 | 0.976987 |
| O90 | H133 | 0.977076 |
| O91 | H134 | 0.964730 |
| O94 | Al98 | 1.734783 |
| O95 | H135 | 0.980006 |
| Co99 | Zn100 | 2.258411 |
| Co99 | O101 | 2.100717 |
| O101 | C103 | 1.228769 |
| O102 | H105 | 0.966102 |
| O102 | H107 | 0.964554 |
| C103 | H104 | 1.096563 |
| C103 | H106 | 1.092493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16635.35252301 | Eh |
| Nuclear Repulsion | 45969.13022556 | Eh |
| Electronic Energy | -62604.48274858 | Eh |
| One Electron Energy | -114582.71780016 | Eh |
| Two Electron Energy | 51978.23505159 | Eh |
| Potential Energy | -33201.11150592 | Eh |
| Kinetic Energy | 16565.75898290 | Eh |
| Virial Ratio | 2.00420105 | |
| Dispersion correction | -0.275061532 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.21168 | 1.38175 | -2.82993 |
| y | -1.53255 | 0.80416 | -0.72839 |
| z | -3.66549 | 5.75832 | 2.09283 |
| μ [Debye] | 9.13598 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16635.35252301 | Eh |
| Nuclear Repulsion | 45969.13022556 | Eh |
| <S^2> | 3.759 | (expected value: 3.75) |
| Dispersion correction | -0.275061532 | Eh |
Report data
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