GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_wt_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303714 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoNiO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640696 |
| Si1 | O46 | 1.636574 |
| Si1 | O40 | 1.606242 |
| Si1 | O73 | 1.597798 |
| Si2 | O42 | 1.634614 |
| Si2 | O39 | 1.623831 |
| Si2 | O58 | 1.620790 |
| Si2 | O49 | 1.612076 |
| Si3 | O35 | 1.623270 |
| Si3 | O36 | 1.621894 |
| Si3 | O54 | 1.612945 |
| Si3 | O37 | 1.611230 |
| Si4 | O31 | 1.640808 |
| Si4 | O43 | 1.628174 |
| Si4 | O75 | 1.621334 |
| Si4 | O41 | 1.590771 |
| Si5 | O72 | 1.629490 |
| Si5 | O51 | 1.618351 |
| Si5 | O45 | 1.617443 |
| Si5 | O29 | 1.614557 |
| Si6 | O71 | 1.627748 |
| Si6 | O34 | 1.626320 |
| Si6 | O35 | 1.620573 |
| Si6 | O95 | 1.615178 |
| Si7 | O64 | 1.634493 |
| Si7 | O32 | 1.628140 |
| Si7 | O96 | 1.615755 |
| Si7 | O44 | 1.606033 |
| Si8 | O41 | 1.644344 |
| Si8 | O33 | 1.630636 |
| Si8 | O39 | 1.627206 |
| Si8 | O67 | 1.588566 |
| Si9 | O69 | 1.636640 |
| Si9 | O44 | 1.625556 |
| Si9 | O53 | 1.623128 |
| Si9 | O48 | 1.601201 |
| Si10 | O47 | 1.653454 |
| Si10 | O43 | 1.620031 |
| Si10 | O34 | 1.614022 |
| Si10 | O50 | 1.607201 |
| Si11 | O68 | 1.627866 |
| Si11 | O51 | 1.622024 |
| Si11 | O38 | 1.617936 |
| Si11 | O28 | 1.614126 |
| Si12 | O52 | 1.638302 |
| Si12 | O96 | 1.629096 |
| Si12 | O29 | 1.625018 |
| Si12 | O27 | 1.600651 |
| Si13 | O63 | 1.648915 |
| Si13 | O57 | 1.609935 |
| Si13 | O68 | 1.608774 |
| Si13 | O55 | 1.606377 |
| Si14 | O61 | 1.643967 |
| Si14 | O66 | 1.616583 |
| Si14 | O54 | 1.606950 |
| Si14 | O74 | 1.587163 |
| Si15 | O57 | 1.643547 |
| Si15 | O59 | 1.629115 |
| Si15 | O60 | 1.610629 |
| Si15 | O30 | 1.609540 |
| Si16 | O63 | 1.641058 |
| Si16 | O70 | 1.617313 |
| Si16 | O64 | 1.606611 |
| Si16 | O72 | 1.605247 |
| Si17 | O61 | 1.626274 |
| Si17 | O75 | 1.619971 |
| Si17 | O94 | 1.615738 |
| Si17 | O71 | 1.611727 |
| Si18 | O70 | 1.630225 |
| Si18 | O62 | 1.623847 |
| Si18 | O58 | 1.622429 |
| Si18 | O69 | 1.605478 |
| Si19 | O55 | 1.635944 |
| Si19 | O78 | 1.629950 |
| Si19 | O89 | 1.617824 |
| Si19 | O92 | 1.602800 |
| Si20 | O83 | 1.637467 |
| Si20 | O76 | 1.625965 |
| Si20 | O59 | 1.617610 |
| Si20 | O81 | 1.614916 |
| Si21 | O85 | 1.642891 |
| Si21 | O86 | 1.637729 |
| Si21 | O84 | 1.608532 |
| Si21 | O65 | 1.592229 |
| Si22 | O80 | 1.652453 |
| Si22 | O88 | 1.617300 |
| Si22 | O36 | 1.613307 |
| Si22 | O87 | 1.605917 |
| Si23 | O82 | 1.639815 |
| Si23 | O89 | 1.626920 |
| Si23 | O28 | 1.626277 |
| Si23 | O77 | 1.601132 |
| Si24 | O92 | 1.631670 |
| Si24 | O60 | 1.630198 |
| Si24 | O90 | 1.625781 |
| Si24 | O85 | 1.601288 |
| Si25 | O93 | 1.649328 |
| Si25 | O79 | 1.632879 |
| Si25 | O76 | 1.628795 |
| Si25 | O56 | 1.583084 |
| Si26 | O91 | 1.643133 |
| Si26 | O88 | 1.630728 |
| Si26 | O66 | 1.618629 |
| Si26 | O93 | 1.586022 |
| O27 | H104 | 0.978320 |
| O30 | Al97 | 1.767137 |
| O31 | H105 | 0.962554 |
| O32 | H106 | 0.971921 |
| O33 | H107 | 0.972637 |
| O37 | H108 | 0.977623 |
| O38 | H109 | 0.976503 |
| O40 | H110 | 0.963933 |
| O42 | H111 | 0.964875 |
| O45 | H112 | 0.975657 |
| O46 | H113 | 0.960826 |
| O47 | H114 | 0.958722 |
| O49 | H115 | 0.970790 |
| O50 | H116 | 0.974446 |
| O52 | H117 | 0.959701 |
| O53 | H118 | 0.976234 |
| O56 | Al97 | 1.721192 |
| O62 | Co99 | 1.998776 |
| O62 | Al98 | 1.771724 |
| O65 | Al97 | 1.688766 |
| O67 | Al98 | 1.710108 |
| O73 | Al98 | 1.681731 |
| O74 | Al97 | 1.740183 |
| O77 | H119 | 0.979171 |
| O78 | H120 | 0.973235 |
| O79 | H121 | 0.971257 |
| O80 | H122 | 0.954802 |
| O81 | H123 | 0.971529 |
| O82 | H124 | 0.960285 |
| O83 | H125 | 0.967584 |
| O84 | H126 | 0.964735 |
| O86 | H127 | 0.960055 |
| O87 | H128 | 0.968963 |
| O90 | H129 | 0.978516 |
| O91 | H130 | 0.963172 |
| O94 | Co99 | 2.035225 |
| O94 | Al98 | 1.767040 |
| O95 | H131 | 0.984883 |
| Al98 | Co99 | 2.667166 |
| Co99 | Ni100 | 2.167277 |
| Co99 | O101 | 1.980227 |
| O101 | H103 | 1.008643 |
| O101 | H102 | 0.963724 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16250.05834662 | Eh |
| Nuclear Repulsion | 44237.20100894 | Eh |
| Electronic Energy | -60487.25935557 | Eh |
| One Electron Energy | -110583.91831618 | Eh |
| Two Electron Energy | 50096.65896061 | Eh |
| Potential Energy | -32432.70586911 | Eh |
| Kinetic Energy | 16182.64752249 | Eh |
| Virial Ratio | 2.00416562 | |
| Dispersion correction | -0.262155078 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.13588 | -2.86968 | -2.73380 |
| y | -3.86455 | 2.93829 | -0.92627 |
| z | 11.63572 | -8.72330 | 2.91242 |
| μ [Debye] | 10.42255 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16250.05834662 | Eh |
| Nuclear Repulsion | 44237.20100894 | Eh |
| <S^2> | 1.654 | (expected value: 0.75) |
| Dispersion correction | -0.262155078 | Eh |
Report data
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