GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303731 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638591 |
| Si1 | O46 | 1.636969 |
| Si1 | O40 | 1.606761 |
| Si1 | O73 | 1.600625 |
| Si2 | O42 | 1.635010 |
| Si2 | O39 | 1.626549 |
| Si2 | O58 | 1.619535 |
| Si2 | O49 | 1.609763 |
| Si3 | O36 | 1.623920 |
| Si3 | O35 | 1.620972 |
| Si3 | O54 | 1.615940 |
| Si3 | O37 | 1.611495 |
| Si4 | O31 | 1.640972 |
| Si4 | O43 | 1.627779 |
| Si4 | O75 | 1.624787 |
| Si4 | O41 | 1.590692 |
| Si5 | O72 | 1.625511 |
| Si5 | O51 | 1.618861 |
| Si5 | O45 | 1.616177 |
| Si5 | O29 | 1.616150 |
| Si6 | O34 | 1.627943 |
| Si6 | O71 | 1.624316 |
| Si6 | O35 | 1.620221 |
| Si6 | O95 | 1.613876 |
| Si7 | O32 | 1.630341 |
| Si7 | O64 | 1.629695 |
| Si7 | O96 | 1.616466 |
| Si7 | O44 | 1.610497 |
| Si8 | O41 | 1.644536 |
| Si8 | O33 | 1.631674 |
| Si8 | O39 | 1.626646 |
| Si8 | O67 | 1.589589 |
| Si9 | O69 | 1.638726 |
| Si9 | O53 | 1.623531 |
| Si9 | O44 | 1.622234 |
| Si9 | O48 | 1.602518 |
| Si10 | O47 | 1.652515 |
| Si10 | O43 | 1.620702 |
| Si10 | O34 | 1.614641 |
| Si10 | O50 | 1.607123 |
| Si11 | O68 | 1.623311 |
| Si11 | O51 | 1.621441 |
| Si11 | O28 | 1.616618 |
| Si11 | O38 | 1.616335 |
| Si12 | O52 | 1.638467 |
| Si12 | O96 | 1.630484 |
| Si12 | O29 | 1.623386 |
| Si12 | O27 | 1.601214 |
| Si13 | O63 | 1.628194 |
| Si13 | O55 | 1.615000 |
| Si13 | O68 | 1.609117 |
| Si13 | O57 | 1.608882 |
| Si14 | O61 | 1.622797 |
| Si14 | O66 | 1.618794 |
| Si14 | O54 | 1.608979 |
| Si14 | O74 | 1.591582 |
| Si15 | O57 | 1.624426 |
| Si15 | O59 | 1.622757 |
| Si15 | O60 | 1.618067 |
| Si15 | O30 | 1.613525 |
| Si16 | O63 | 1.623549 |
| Si16 | O70 | 1.619779 |
| Si16 | O64 | 1.612247 |
| Si16 | O72 | 1.606639 |
| Si17 | O75 | 1.623242 |
| Si17 | O61 | 1.611429 |
| Si17 | O71 | 1.611249 |
| Si17 | O94 | 1.606263 |
| Si18 | O62 | 1.637077 |
| Si18 | O58 | 1.620809 |
| Si18 | O70 | 1.616997 |
| Si18 | O69 | 1.604043 |
| Si19 | O78 | 1.633202 |
| Si19 | O55 | 1.629060 |
| Si19 | O89 | 1.616957 |
| Si19 | O92 | 1.610358 |
| Si20 | O83 | 1.638452 |
| Si20 | O76 | 1.627282 |
| Si20 | O59 | 1.615842 |
| Si20 | O81 | 1.611635 |
| Si21 | O85 | 1.634653 |
| Si21 | O86 | 1.632012 |
| Si21 | O84 | 1.615419 |
| Si21 | O65 | 1.598736 |
| Si22 | O80 | 1.652065 |
| Si22 | O88 | 1.618086 |
| Si22 | O36 | 1.614759 |
| Si22 | O87 | 1.606973 |
| Si23 | O82 | 1.639087 |
| Si23 | O89 | 1.630365 |
| Si23 | O28 | 1.623707 |
| Si23 | O77 | 1.601666 |
| Si24 | O92 | 1.626492 |
| Si24 | O60 | 1.625593 |
| Si24 | O90 | 1.624745 |
| Si24 | O85 | 1.612669 |
| Si25 | O93 | 1.648860 |
| Si25 | O79 | 1.634156 |
| Si25 | O76 | 1.624848 |
| Si25 | O56 | 1.587848 |
| Si26 | O91 | 1.641766 |
| Si26 | O88 | 1.630448 |
| Si26 | O66 | 1.623258 |
| Si26 | O93 | 1.587654 |
| O27 | H109 | 0.977868 |
| O30 | Al97 | 1.744573 |
| O31 | H110 | 0.962812 |
| O32 | H111 | 0.972378 |
| O33 | H112 | 0.973872 |
| O37 | H113 | 0.975782 |
| O38 | H114 | 0.974077 |
| O40 | H115 | 0.963395 |
| O42 | H116 | 0.964690 |
| O45 | H117 | 0.973448 |
| O46 | H118 | 0.961919 |
| O47 | H119 | 0.957759 |
| O49 | H120 | 0.970990 |
| O50 | H121 | 0.973775 |
| O52 | H122 | 0.959116 |
| O53 | H123 | 0.976280 |
| O56 | Al97 | 1.709513 |
| O62 | Co99 | 1.965865 |
| O62 | Al98 | 1.766367 |
| O65 | Al97 | 1.700031 |
| O67 | Al98 | 1.709628 |
| O73 | Al98 | 1.681566 |
| O74 | Ni100 | 2.151288 |
| O74 | Al97 | 1.737947 |
| O77 | H124 | 0.978565 |
| O78 | H125 | 0.973130 |
| O79 | H126 | 0.972900 |
| O80 | H127 | 0.954677 |
| O81 | H128 | 0.971853 |
| O82 | H129 | 0.959119 |
| O83 | H130 | 0.965445 |
| O84 | H131 | 0.964009 |
| O86 | H132 | 0.960489 |
| O87 | H133 | 0.972493 |
| O90 | H134 | 0.978437 |
| O91 | H135 | 0.964517 |
| O94 | Al98 | 1.759057 |
| O95 | H136 | 0.982377 |
| Co99 | Ni100 | 2.410491 |
| Co99 | O108 | 1.797757 |
| Co99 | O107 | 1.760038 |
| Ni100 | O108 | 2.089020 |
| Ni100 | O101 | 2.044437 |
| Ni100 | O107 | 2.023030 |
| O101 | C102 | 1.217286 |
| C102 | H103 | 1.096071 |
| C102 | H105 | 1.095600 |
| H104 | O107 | 0.971847 |
| H106 | O108 | 0.957398 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16439.52381416 | Eh |
| Nuclear Repulsion | 46527.36195886 | Eh |
| Electronic Energy | -62966.88577302 | Eh |
| One Electron Energy | -115413.43478864 | Eh |
| Two Electron Energy | 52446.54901562 | Eh |
| Potential Energy | -32810.09420007 | Eh |
| Kinetic Energy | 16370.57038591 | Eh |
| Virial Ratio | 2.00421204 | |
| Dispersion correction | -0.275396446 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.69603 | -1.36728 | -3.06330 |
| y | -9.35536 | 7.02286 | -2.33250 |
| z | 4.69034 | -3.18716 | 1.50318 |
| μ [Debye] | 10.50594 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16439.52381416 | Eh |
| Nuclear Repulsion | 46527.36195886 | Eh |
| <S^2> | 3.816 | (expected value: 3.75) |
| Dispersion correction | -0.275396446 | Eh |
Report data
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