GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_ma2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303673 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640271 |
| Si1 | O46 | 1.635819 |
| Si1 | O40 | 1.612412 |
| Si1 | O73 | 1.600104 |
| Si2 | O42 | 1.635659 |
| Si2 | O39 | 1.624895 |
| Si2 | O58 | 1.616397 |
| Si2 | O49 | 1.611009 |
| Si3 | O36 | 1.622774 |
| Si3 | O35 | 1.621365 |
| Si3 | O54 | 1.612745 |
| Si3 | O37 | 1.611860 |
| Si4 | O31 | 1.639150 |
| Si4 | O43 | 1.628074 |
| Si4 | O75 | 1.620892 |
| Si4 | O41 | 1.591742 |
| Si5 | O72 | 1.628971 |
| Si5 | O51 | 1.616947 |
| Si5 | O29 | 1.615662 |
| Si5 | O45 | 1.615310 |
| Si6 | O34 | 1.628954 |
| Si6 | O71 | 1.628916 |
| Si6 | O35 | 1.621701 |
| Si6 | O95 | 1.617728 |
| Si7 | O32 | 1.637656 |
| Si7 | O64 | 1.629288 |
| Si7 | O96 | 1.610162 |
| Si7 | O44 | 1.605010 |
| Si8 | O41 | 1.642628 |
| Si8 | O33 | 1.630333 |
| Si8 | O39 | 1.623890 |
| Si8 | O67 | 1.592601 |
| Si9 | O44 | 1.630490 |
| Si9 | O69 | 1.627005 |
| Si9 | O53 | 1.622329 |
| Si9 | O48 | 1.605561 |
| Si10 | O47 | 1.654399 |
| Si10 | O43 | 1.619842 |
| Si10 | O34 | 1.615206 |
| Si10 | O50 | 1.608529 |
| Si11 | O68 | 1.627745 |
| Si11 | O51 | 1.623915 |
| Si11 | O38 | 1.618841 |
| Si11 | O28 | 1.616694 |
| Si12 | O52 | 1.637548 |
| Si12 | O96 | 1.633489 |
| Si12 | O29 | 1.621638 |
| Si12 | O27 | 1.599132 |
| Si13 | O63 | 1.640661 |
| Si13 | O55 | 1.617994 |
| Si13 | O68 | 1.610986 |
| Si13 | O57 | 1.607487 |
| Si14 | O61 | 1.627313 |
| Si14 | O66 | 1.610847 |
| Si14 | O54 | 1.609059 |
| Si14 | O74 | 1.594538 |
| Si15 | O57 | 1.634700 |
| Si15 | O59 | 1.625448 |
| Si15 | O30 | 1.621208 |
| Si15 | O60 | 1.615288 |
| Si16 | O63 | 1.637632 |
| Si16 | O64 | 1.619902 |
| Si16 | O70 | 1.607996 |
| Si16 | O72 | 1.600664 |
| Si17 | O94 | 1.627718 |
| Si17 | O71 | 1.620710 |
| Si17 | O75 | 1.615608 |
| Si17 | O61 | 1.613541 |
| Si18 | O70 | 1.628743 |
| Si18 | O58 | 1.618356 |
| Si18 | O69 | 1.615495 |
| Si18 | O62 | 1.609144 |
| Si19 | O78 | 1.635311 |
| Si19 | O55 | 1.632030 |
| Si19 | O89 | 1.616322 |
| Si19 | O92 | 1.605469 |
| Si20 | O83 | 1.638777 |
| Si20 | O76 | 1.628298 |
| Si20 | O59 | 1.618829 |
| Si20 | O81 | 1.612187 |
| Si21 | O85 | 1.640252 |
| Si21 | O86 | 1.635488 |
| Si21 | O84 | 1.610007 |
| Si21 | O65 | 1.596303 |
| Si22 | O80 | 1.651760 |
| Si22 | O88 | 1.618166 |
| Si22 | O36 | 1.613412 |
| Si22 | O87 | 1.605614 |
| Si23 | O82 | 1.640771 |
| Si23 | O89 | 1.629755 |
| Si23 | O28 | 1.625473 |
| Si23 | O77 | 1.601429 |
| Si24 | O92 | 1.631116 |
| Si24 | O60 | 1.627555 |
| Si24 | O90 | 1.625190 |
| Si24 | O85 | 1.605150 |
| Si25 | O93 | 1.644949 |
| Si25 | O79 | 1.631481 |
| Si25 | O76 | 1.626774 |
| Si25 | O56 | 1.588323 |
| Si26 | O91 | 1.640584 |
| Si26 | O88 | 1.629992 |
| Si26 | O66 | 1.617331 |
| Si26 | O93 | 1.586726 |
| O27 | H107 | 0.975766 |
| O30 | Al97 | 1.773353 |
| O31 | H108 | 0.963270 |
| O32 | H109 | 0.971076 |
| O33 | H110 | 0.970535 |
| O37 | H111 | 0.977750 |
| O38 | H112 | 0.980566 |
| O40 | H113 | 0.966979 |
| O42 | H114 | 0.962062 |
| O45 | H115 | 0.974567 |
| O46 | H116 | 0.964204 |
| O47 | H117 | 0.960001 |
| O49 | H118 | 0.971341 |
| O50 | H119 | 0.977637 |
| O52 | H120 | 0.959299 |
| O53 | H121 | 0.974454 |
| O56 | Al97 | 1.707192 |
| O62 | Al98 | 1.747496 |
| O65 | Al97 | 1.691815 |
| O67 | Al98 | 1.700351 |
| O73 | Al98 | 1.697673 |
| O74 | Zn100 | 2.219394 |
| O74 | Al97 | 1.749324 |
| O77 | H122 | 0.981390 |
| O78 | H123 | 0.973607 |
| O79 | H124 | 0.967853 |
| O80 | H125 | 0.954041 |
| O81 | H126 | 0.973186 |
| O82 | H127 | 0.960875 |
| O83 | H128 | 0.968062 |
| O84 | H129 | 0.964357 |
| O86 | H130 | 0.960370 |
| O87 | H131 | 0.968047 |
| O90 | H132 | 0.979472 |
| O91 | H133 | 0.963101 |
| O94 | Co99 | 2.014926 |
| O94 | Al98 | 1.799943 |
| O95 | H134 | 0.987533 |
| Al98 | Co99 | 2.650972 |
| Co99 | Zn100 | 2.277636 |
| Co99 | O101 | 1.805877 |
| O101 | C102 | 1.438839 |
| O101 | H104 | 0.985197 |
| C102 | H103 | 1.092745 |
| C102 | H105 | 1.090293 |
| C102 | H106 | 1.089706 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16560.26403331 | Eh |
| Nuclear Repulsion | 45042.75124940 | Eh |
| Electronic Energy | -61603.01528271 | Eh |
| One Electron Energy | -112630.20998714 | Eh |
| Two Electron Energy | 51027.19470443 | Eh |
| Potential Energy | -33051.53291916 | Eh |
| Kinetic Energy | 16491.26888585 | Eh |
| Virial Ratio | 2.00418374 | |
| Dispersion correction | -0.267225088 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.45674 | 1.61308 | -3.84366 |
| y | -0.59211 | -1.15577 | -1.74788 |
| z | 15.63458 | -13.01707 | 2.61751 |
| μ [Debye] | 12.62743 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16560.26403331 | Eh |
| Nuclear Repulsion | 45042.7512494 | Eh |
| <S^2> | 0.783 | (expected value: 0.75) |
| Dispersion correction | -0.267225088 | Eh |
Report data
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