GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_rc1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303717 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.636731 |
| Si1 | O48 | 1.635067 |
| Si1 | O40 | 1.605034 |
| Si1 | O73 | 1.603635 |
| Si2 | O42 | 1.635819 |
| Si2 | O39 | 1.628808 |
| Si2 | O58 | 1.618462 |
| Si2 | O49 | 1.609363 |
| Si3 | O36 | 1.626092 |
| Si3 | O35 | 1.623719 |
| Si3 | O54 | 1.619781 |
| Si3 | O37 | 1.614180 |
| Si4 | O31 | 1.639341 |
| Si4 | O43 | 1.627099 |
| Si4 | O75 | 1.614056 |
| Si4 | O41 | 1.591571 |
| Si5 | O72 | 1.622016 |
| Si5 | O51 | 1.619865 |
| Si5 | O29 | 1.619278 |
| Si5 | O45 | 1.618798 |
| Si6 | O34 | 1.626806 |
| Si6 | O71 | 1.625069 |
| Si6 | O35 | 1.619292 |
| Si6 | O95 | 1.614284 |
| Si7 | O32 | 1.633204 |
| Si7 | O64 | 1.624582 |
| Si7 | O96 | 1.616571 |
| Si7 | O44 | 1.615413 |
| Si8 | O41 | 1.638729 |
| Si8 | O33 | 1.627901 |
| Si8 | O39 | 1.624211 |
| Si8 | O67 | 1.593792 |
| Si9 | O69 | 1.635906 |
| Si9 | O53 | 1.624947 |
| Si9 | O44 | 1.620017 |
| Si9 | O48 | 1.609199 |
| Si10 | O47 | 1.652281 |
| Si10 | O43 | 1.620957 |
| Si10 | O34 | 1.614635 |
| Si10 | O50 | 1.606680 |
| Si11 | O51 | 1.621030 |
| Si11 | O68 | 1.620433 |
| Si11 | O28 | 1.619025 |
| Si11 | O38 | 1.618466 |
| Si12 | O52 | 1.639194 |
| Si12 | O96 | 1.632145 |
| Si12 | O29 | 1.622352 |
| Si12 | O27 | 1.602431 |
| Si13 | O55 | 1.617097 |
| Si13 | O57 | 1.614716 |
| Si13 | O68 | 1.613251 |
| Si13 | O63 | 1.610421 |
| Si14 | O66 | 1.616774 |
| Si14 | O61 | 1.616457 |
| Si14 | O54 | 1.613808 |
| Si14 | O74 | 1.604134 |
| Si15 | O30 | 1.632835 |
| Si15 | O59 | 1.623166 |
| Si15 | O60 | 1.613128 |
| Si15 | O57 | 1.611186 |
| Si16 | O70 | 1.620995 |
| Si16 | O64 | 1.615952 |
| Si16 | O72 | 1.613368 |
| Si16 | O63 | 1.606486 |
| Si17 | O94 | 1.617524 |
| Si17 | O75 | 1.616263 |
| Si17 | O71 | 1.609499 |
| Si17 | O61 | 1.606700 |
| Si18 | O62 | 1.646916 |
| Si18 | O58 | 1.621351 |
| Si18 | O69 | 1.609568 |
| Si18 | O70 | 1.604913 |
| Si19 | O78 | 1.634102 |
| Si19 | O55 | 1.625678 |
| Si19 | O89 | 1.617143 |
| Si19 | O92 | 1.614164 |
| Si20 | O83 | 1.637326 |
| Si20 | O76 | 1.628651 |
| Si20 | O59 | 1.616249 |
| Si20 | O81 | 1.611045 |
| Si21 | O85 | 1.639401 |
| Si21 | O86 | 1.634563 |
| Si21 | O84 | 1.608763 |
| Si21 | O65 | 1.599629 |
| Si22 | O80 | 1.653523 |
| Si22 | O88 | 1.619055 |
| Si22 | O36 | 1.615163 |
| Si22 | O87 | 1.607102 |
| Si23 | O82 | 1.639369 |
| Si23 | O89 | 1.632456 |
| Si23 | O28 | 1.622618 |
| Si23 | O77 | 1.602593 |
| Si24 | O60 | 1.630978 |
| Si24 | O90 | 1.625013 |
| Si24 | O92 | 1.623512 |
| Si24 | O85 | 1.610220 |
| Si25 | O93 | 1.641628 |
| Si25 | O79 | 1.629349 |
| Si25 | O76 | 1.624665 |
| Si25 | O56 | 1.590493 |
| Si26 | O91 | 1.640945 |
| Si26 | O88 | 1.629277 |
| Si26 | O66 | 1.612507 |
| Si26 | O93 | 1.590386 |
| O27 | H108 | 0.979801 |
| O30 | Ni100 | 1.992145 |
| O30 | Al97 | 1.767227 |
| O31 | H109 | 0.963249 |
| O32 | H110 | 0.975691 |
| O33 | H111 | 0.967263 |
| O37 | H112 | 0.982651 |
| O38 | H113 | 0.975868 |
| O40 | H114 | 0.964133 |
| O42 | H115 | 0.966549 |
| O45 | H116 | 0.975884 |
| O46 | H117 | 0.961676 |
| O47 | H118 | 0.957761 |
| O49 | H119 | 0.971750 |
| O50 | H120 | 0.973690 |
| O52 | H121 | 0.959487 |
| O53 | H122 | 0.980251 |
| O56 | Al97 | 1.698188 |
| O62 | Co99 | 1.956832 |
| O62 | Al98 | 1.785979 |
| O65 | Al97 | 1.686351 |
| O67 | Al98 | 1.695401 |
| O73 | Al98 | 1.678314 |
| O74 | Ni100 | 2.094946 |
| O74 | Al97 | 1.747546 |
| O77 | H123 | 0.979797 |
| O78 | H124 | 0.975496 |
| O79 | H125 | 0.967773 |
| O80 | H126 | 0.957336 |
| O81 | H127 | 0.972800 |
| O82 | H128 | 0.959131 |
| O83 | H129 | 0.966788 |
| O84 | H130 | 0.965303 |
| O86 | H131 | 0.959301 |
| O87 | H132 | 0.974147 |
| O90 | H133 | 0.979507 |
| O91 | H134 | 0.963865 |
| O94 | Co99 | 2.027605 |
| O94 | Al98 | 1.758244 |
| O95 | H135 | 0.983457 |
| Al97 | Ni100 | 2.610688 |
| Al98 | Co99 | 2.608175 |
| Co99 | Ni100 | 2.414798 |
| Co99 | O101 | 1.649284 |
| Co99 | O102 | 1.628333 |
| Ni100 | O102 | 1.769045 |
| Ni100 | O101 | 1.691738 |
| C103 | H105 | 1.102378 |
| C103 | H106 | 1.092786 |
| C103 | H104 | 1.083157 |
| C103 | H107 | 1.081943 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16364.37206395 | Eh |
| Nuclear Repulsion | 45796.12376094 | Eh |
| Electronic Energy | -62160.49582489 | Eh |
| One Electron Energy | -113844.92642747 | Eh |
| Two Electron Energy | 51684.43060259 | Eh |
| Potential Energy | -32660.39758451 | Eh |
| Kinetic Energy | 16296.02552057 | Eh |
| Virial Ratio | 2.00419406 | |
| Dispersion correction | -0.269901530 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.74655 | 0.01499 | -2.73156 |
| y | -12.05502 | 10.51141 | -1.54360 |
| z | 8.01362 | -6.73558 | 1.27804 |
| μ [Debye] | 8.61122 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16364.37206395 | Eh |
| Nuclear Repulsion | 45796.12376094 | Eh |
| <S^2> | 3.777 | (expected value: 3.75) |
| Dispersion correction | -0.269901530 | Eh |
Report data
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