GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_rc2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303662 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639692 |
| Si1 | O46 | 1.634063 |
| Si1 | O40 | 1.607778 |
| Si1 | O73 | 1.599838 |
| Si2 | O42 | 1.634721 |
| Si2 | O39 | 1.624606 |
| Si2 | O58 | 1.623558 |
| Si2 | O49 | 1.608615 |
| Si3 | O36 | 1.623405 |
| Si3 | O54 | 1.620892 |
| Si3 | O35 | 1.620728 |
| Si3 | O37 | 1.612450 |
| Si4 | O31 | 1.641540 |
| Si4 | O43 | 1.627854 |
| Si4 | O75 | 1.618965 |
| Si4 | O41 | 1.593976 |
| Si5 | O72 | 1.626944 |
| Si5 | O45 | 1.618385 |
| Si5 | O29 | 1.617693 |
| Si5 | O51 | 1.617472 |
| Si6 | O34 | 1.627317 |
| Si6 | O35 | 1.623288 |
| Si6 | O71 | 1.622939 |
| Si6 | O95 | 1.615745 |
| Si7 | O32 | 1.632823 |
| Si7 | O64 | 1.626476 |
| Si7 | O44 | 1.613048 |
| Si7 | O96 | 1.612589 |
| Si8 | O41 | 1.639514 |
| Si8 | O33 | 1.629865 |
| Si8 | O39 | 1.628586 |
| Si8 | O67 | 1.593057 |
| Si9 | O69 | 1.638444 |
| Si9 | O53 | 1.621622 |
| Si9 | O44 | 1.620300 |
| Si9 | O48 | 1.605612 |
| Si10 | O47 | 1.653218 |
| Si10 | O43 | 1.620370 |
| Si10 | O34 | 1.614554 |
| Si10 | O50 | 1.607890 |
| Si11 | O68 | 1.625258 |
| Si11 | O51 | 1.623565 |
| Si11 | O38 | 1.619472 |
| Si11 | O28 | 1.616665 |
| Si12 | O52 | 1.637707 |
| Si12 | O96 | 1.632833 |
| Si12 | O29 | 1.622605 |
| Si12 | O27 | 1.600834 |
| Si13 | O63 | 1.627096 |
| Si13 | O57 | 1.616475 |
| Si13 | O68 | 1.613199 |
| Si13 | O55 | 1.612921 |
| Si14 | O61 | 1.631491 |
| Si14 | O66 | 1.614304 |
| Si14 | O54 | 1.605809 |
| Si14 | O74 | 1.602303 |
| Si15 | O30 | 1.642552 |
| Si15 | O59 | 1.623243 |
| Si15 | O57 | 1.618500 |
| Si15 | O60 | 1.607770 |
| Si16 | O70 | 1.621410 |
| Si16 | O63 | 1.618271 |
| Si16 | O64 | 1.614619 |
| Si16 | O72 | 1.607015 |
| Si17 | O61 | 1.625015 |
| Si17 | O75 | 1.620789 |
| Si17 | O71 | 1.614816 |
| Si17 | O94 | 1.600097 |
| Si18 | O62 | 1.648914 |
| Si18 | O58 | 1.614001 |
| Si18 | O70 | 1.613614 |
| Si18 | O69 | 1.605616 |
| Si19 | O78 | 1.631997 |
| Si19 | O55 | 1.629754 |
| Si19 | O89 | 1.618187 |
| Si19 | O92 | 1.610053 |
| Si20 | O83 | 1.636129 |
| Si20 | O76 | 1.627678 |
| Si20 | O59 | 1.620228 |
| Si20 | O81 | 1.610870 |
| Si21 | O85 | 1.639671 |
| Si21 | O86 | 1.637214 |
| Si21 | O84 | 1.604920 |
| Si21 | O65 | 1.598440 |
| Si22 | O80 | 1.652329 |
| Si22 | O88 | 1.619069 |
| Si22 | O36 | 1.613895 |
| Si22 | O87 | 1.605724 |
| Si23 | O82 | 1.640623 |
| Si23 | O89 | 1.628822 |
| Si23 | O28 | 1.625612 |
| Si23 | O77 | 1.602000 |
| Si24 | O60 | 1.636471 |
| Si24 | O90 | 1.625553 |
| Si24 | O92 | 1.625258 |
| Si24 | O85 | 1.604202 |
| Si25 | O93 | 1.644576 |
| Si25 | O79 | 1.630118 |
| Si25 | O76 | 1.626609 |
| Si25 | O56 | 1.587989 |
| Si26 | O91 | 1.640358 |
| Si26 | O88 | 1.627854 |
| Si26 | O66 | 1.621493 |
| Si26 | O93 | 1.587810 |
| O27 | H107 | 0.978371 |
| O30 | Zn100 | 2.078004 |
| O30 | Al97 | 1.792551 |
| O31 | H108 | 0.964396 |
| O32 | H109 | 0.972583 |
| O33 | H110 | 0.972603 |
| O37 | H111 | 0.981674 |
| O38 | H112 | 0.979252 |
| O40 | H113 | 0.963668 |
| O42 | H114 | 0.965452 |
| O45 | H115 | 0.977396 |
| O46 | H116 | 0.961002 |
| O47 | H117 | 0.958518 |
| O49 | H118 | 0.971866 |
| O50 | H119 | 0.976531 |
| O52 | H120 | 0.959869 |
| O53 | H121 | 0.976315 |
| O56 | Al97 | 1.703309 |
| O62 | Co99 | 1.871583 |
| O62 | Al98 | 1.805616 |
| O65 | Al97 | 1.677661 |
| O67 | Al98 | 1.700256 |
| O73 | Al98 | 1.684557 |
| O74 | Zn100 | 2.165921 |
| O74 | Al97 | 1.753700 |
| O77 | H122 | 0.981160 |
| O78 | H123 | 0.975176 |
| O79 | H124 | 0.969776 |
| O80 | H125 | 0.956846 |
| O81 | H126 | 0.971572 |
| O82 | H127 | 0.960920 |
| O83 | H128 | 0.967092 |
| O84 | H129 | 0.962954 |
| O86 | H130 | 0.960379 |
| O87 | H131 | 0.971271 |
| O90 | H132 | 0.980744 |
| O91 | H133 | 0.962891 |
| O94 | Al98 | 1.740456 |
| O95 | H134 | 0.986184 |
| Al98 | Co99 | 2.677514 |
| Co99 | Zn100 | 2.430653 |
| Co99 | O101 | 1.614259 |
| Zn100 | O101 | 1.783177 |
| C102 | H104 | 1.103161 |
| C102 | H103 | 1.081308 |
| C102 | H105 | 1.080831 |
| C102 | H106 | 1.080367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16560.27194616 | Eh |
| Nuclear Repulsion | 45065.74577459 | Eh |
| Electronic Energy | -61626.01772075 | Eh |
| One Electron Energy | -112671.43063663 | Eh |
| Two Electron Energy | 51045.41291588 | Eh |
| Potential Energy | -33051.71488595 | Eh |
| Kinetic Energy | 16491.44293979 | Eh |
| Virial Ratio | 2.00417362 | |
| Dispersion correction | -0.265558420 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.72819 | 10.24583 | -2.48236 |
| y | -0.10229 | -0.91404 | -1.01633 |
| z | 9.37140 | -7.53686 | 1.83454 |
| μ [Debye] | 8.26009 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16560.27194616 | Eh |
| Nuclear Repulsion | 45065.74577459 | Eh |
| <S^2> | 3.771 | (expected value: 3.75) |
| Dispersion correction | -0.265558420 | Eh |
Report data
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