GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa0_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303736 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636375 |
| Si1 | O46 | 1.635925 |
| Si1 | O40 | 1.606943 |
| Si1 | O73 | 1.599647 |
| Si2 | O42 | 1.635716 |
| Si2 | O39 | 1.625497 |
| Si2 | O58 | 1.620282 |
| Si2 | O49 | 1.609817 |
| Si3 | O35 | 1.623264 |
| Si3 | O36 | 1.623178 |
| Si3 | O54 | 1.620765 |
| Si3 | O37 | 1.614578 |
| Si4 | O31 | 1.639418 |
| Si4 | O43 | 1.628301 |
| Si4 | O75 | 1.618353 |
| Si4 | O41 | 1.590332 |
| Si5 | O72 | 1.628383 |
| Si5 | O51 | 1.619032 |
| Si5 | O45 | 1.618425 |
| Si5 | O29 | 1.617043 |
| Si6 | O34 | 1.624697 |
| Si6 | O71 | 1.623450 |
| Si6 | O35 | 1.620854 |
| Si6 | O95 | 1.615683 |
| Si7 | O32 | 1.630720 |
| Si7 | O64 | 1.628425 |
| Si7 | O96 | 1.616039 |
| Si7 | O44 | 1.610661 |
| Si8 | O41 | 1.641092 |
| Si8 | O33 | 1.629987 |
| Si8 | O39 | 1.625410 |
| Si8 | O67 | 1.590964 |
| Si9 | O69 | 1.634950 |
| Si9 | O53 | 1.623827 |
| Si9 | O44 | 1.622637 |
| Si9 | O48 | 1.606604 |
| Si10 | O47 | 1.652720 |
| Si10 | O43 | 1.619137 |
| Si10 | O34 | 1.615153 |
| Si10 | O50 | 1.606853 |
| Si11 | O68 | 1.625436 |
| Si11 | O51 | 1.621853 |
| Si11 | O38 | 1.617924 |
| Si11 | O28 | 1.615938 |
| Si12 | O52 | 1.638883 |
| Si12 | O96 | 1.630684 |
| Si12 | O29 | 1.624386 |
| Si12 | O27 | 1.601506 |
| Si13 | O63 | 1.630612 |
| Si13 | O55 | 1.611397 |
| Si13 | O57 | 1.610871 |
| Si13 | O68 | 1.609375 |
| Si14 | O61 | 1.629296 |
| Si14 | O66 | 1.614667 |
| Si14 | O54 | 1.614210 |
| Si14 | O74 | 1.598993 |
| Si15 | O57 | 1.624049 |
| Si15 | O59 | 1.623243 |
| Si15 | O30 | 1.622285 |
| Si15 | O60 | 1.611384 |
| Si16 | O63 | 1.624799 |
| Si16 | O70 | 1.618370 |
| Si16 | O64 | 1.612043 |
| Si16 | O72 | 1.608105 |
| Si17 | O61 | 1.619706 |
| Si17 | O75 | 1.614954 |
| Si17 | O71 | 1.614423 |
| Si17 | O94 | 1.608708 |
| Si18 | O62 | 1.638545 |
| Si18 | O58 | 1.619904 |
| Si18 | O70 | 1.616642 |
| Si18 | O69 | 1.609118 |
| Si19 | O78 | 1.631225 |
| Si19 | O55 | 1.629497 |
| Si19 | O89 | 1.617735 |
| Si19 | O92 | 1.607041 |
| Si20 | O83 | 1.636494 |
| Si20 | O76 | 1.626101 |
| Si20 | O59 | 1.617080 |
| Si20 | O81 | 1.611609 |
| Si21 | O85 | 1.638476 |
| Si21 | O86 | 1.637671 |
| Si21 | O84 | 1.608647 |
| Si21 | O65 | 1.596431 |
| Si22 | O80 | 1.653476 |
| Si22 | O88 | 1.617692 |
| Si22 | O36 | 1.615721 |
| Si22 | O87 | 1.606626 |
| Si23 | O82 | 1.639758 |
| Si23 | O89 | 1.628548 |
| Si23 | O28 | 1.625118 |
| Si23 | O77 | 1.601511 |
| Si24 | O60 | 1.631442 |
| Si24 | O92 | 1.626578 |
| Si24 | O90 | 1.624976 |
| Si24 | O85 | 1.604336 |
| Si25 | O93 | 1.646439 |
| Si25 | O79 | 1.631812 |
| Si25 | O76 | 1.625135 |
| Si25 | O56 | 1.586880 |
| Si26 | O91 | 1.640538 |
| Si26 | O88 | 1.630582 |
| Si26 | O66 | 1.619599 |
| Si26 | O93 | 1.587283 |
| O27 | H108 | 0.979146 |
| O30 | Ni100 | 2.059813 |
| O30 | Al97 | 1.761387 |
| O31 | H109 | 0.962890 |
| O32 | H110 | 0.974242 |
| O33 | H111 | 0.969206 |
| O37 | H112 | 0.982423 |
| O38 | H113 | 0.976958 |
| O40 | H114 | 0.963352 |
| O42 | H115 | 0.965377 |
| O45 | H116 | 0.977480 |
| O46 | H117 | 0.961277 |
| O47 | H118 | 0.957926 |
| O49 | H119 | 0.970919 |
| O50 | H120 | 0.974136 |
| O52 | H121 | 0.960243 |
| O53 | H122 | 0.978217 |
| O56 | Al97 | 1.709958 |
| O62 | Co99 | 1.973498 |
| O62 | Al98 | 1.776708 |
| O65 | Al97 | 1.683871 |
| O67 | Al98 | 1.702187 |
| O73 | Al98 | 1.680723 |
| O74 | Ni100 | 2.099743 |
| O74 | Al97 | 1.750875 |
| O77 | H123 | 0.978673 |
| O78 | H124 | 0.973358 |
| O79 | H125 | 0.970490 |
| O80 | H126 | 0.957341 |
| O81 | H127 | 0.970835 |
| O82 | H128 | 0.959831 |
| O83 | H129 | 0.964962 |
| O84 | H130 | 0.963775 |
| O86 | H131 | 0.961218 |
| O87 | H132 | 0.973337 |
| O90 | H133 | 0.977204 |
| O91 | H134 | 0.962765 |
| O94 | Co99 | 2.131415 |
| O94 | Al98 | 1.752090 |
| O95 | H135 | 0.983271 |
| Al97 | Ni100 | 2.677433 |
| Al98 | Co99 | 2.662483 |
| Co99 | Ni100 | 2.326599 |
| Co99 | O101 | 1.778521 |
| Co99 | O102 | 1.767013 |
| Ni100 | O101 | 2.096889 |
| Ni100 | O102 | 1.853651 |
| O101 | C103 | 1.410491 |
| O102 | H105 | 0.976624 |
| C103 | H107 | 1.095533 |
| C103 | H104 | 1.094544 |
| C103 | H106 | 1.091939 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16364.43087353 | Eh |
| Nuclear Repulsion | 45801.77121304 | Eh |
| Electronic Energy | -62166.20208657 | Eh |
| One Electron Energy | -113860.75057268 | Eh |
| Two Electron Energy | 51694.54848611 | Eh |
| Potential Energy | -32660.17242321 | Eh |
| Kinetic Energy | 16295.74154968 | Eh |
| Virial Ratio | 2.00421517 | |
| Dispersion correction | -0.270882520 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.79712 | 0.71035 | -3.08678 |
| y | -4.06315 | 2.81775 | -1.24539 |
| z | 2.21384 | -0.50356 | 1.71029 |
| μ [Debye] | 9.51199 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16364.43087353 | Eh |
| Nuclear Repulsion | 45801.77121304 | Eh |
| <S^2> | 1.259 | (expected value: 0.75) |
| Dispersion correction | -0.270882520 | Eh |
Report data
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