GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_rc1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303718 |
| 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 | O46 | 1.637173 |
| Si1 | O48 | 1.636805 |
| Si1 | O40 | 1.604775 |
| Si1 | O73 | 1.603649 |
| Si2 | O42 | 1.636322 |
| Si2 | O39 | 1.628129 |
| Si2 | O58 | 1.621118 |
| Si2 | O49 | 1.609391 |
| Si3 | O36 | 1.626176 |
| Si3 | O35 | 1.623007 |
| Si3 | O54 | 1.620802 |
| Si3 | O37 | 1.614473 |
| Si4 | O31 | 1.640350 |
| Si4 | O43 | 1.627546 |
| Si4 | O75 | 1.613247 |
| Si4 | O41 | 1.591852 |
| Si5 | O72 | 1.622030 |
| Si5 | O51 | 1.619467 |
| Si5 | O29 | 1.619308 |
| Si5 | O45 | 1.618394 |
| Si6 | O34 | 1.627102 |
| Si6 | O71 | 1.623718 |
| Si6 | O35 | 1.620216 |
| Si6 | O95 | 1.614688 |
| Si7 | O32 | 1.633240 |
| Si7 | O64 | 1.624631 |
| Si7 | O44 | 1.616483 |
| Si7 | O96 | 1.616425 |
| Si8 | O41 | 1.638158 |
| Si8 | O33 | 1.628083 |
| Si8 | O39 | 1.625978 |
| Si8 | O67 | 1.593417 |
| Si9 | O69 | 1.638520 |
| Si9 | O53 | 1.625024 |
| Si9 | O44 | 1.619696 |
| Si9 | O48 | 1.608265 |
| Si10 | O47 | 1.652504 |
| Si10 | O43 | 1.620810 |
| Si10 | O34 | 1.614510 |
| Si10 | O50 | 1.606688 |
| Si11 | O51 | 1.621148 |
| Si11 | O68 | 1.619688 |
| Si11 | O28 | 1.618682 |
| Si11 | O38 | 1.617927 |
| Si12 | O52 | 1.638985 |
| Si12 | O96 | 1.632628 |
| Si12 | O29 | 1.622218 |
| Si12 | O27 | 1.602444 |
| Si13 | O55 | 1.616663 |
| Si13 | O57 | 1.614520 |
| Si13 | O68 | 1.613316 |
| Si13 | O63 | 1.608876 |
| Si14 | O66 | 1.616003 |
| Si14 | O61 | 1.615485 |
| Si14 | O54 | 1.613212 |
| Si14 | O74 | 1.605560 |
| Si15 | O30 | 1.636391 |
| Si15 | O59 | 1.623751 |
| Si15 | O60 | 1.612449 |
| Si15 | O57 | 1.610186 |
| Si16 | O70 | 1.622724 |
| Si16 | O64 | 1.615568 |
| Si16 | O72 | 1.612988 |
| Si16 | O63 | 1.603671 |
| Si17 | O75 | 1.617208 |
| Si17 | O71 | 1.610342 |
| Si17 | O94 | 1.608754 |
| Si17 | O61 | 1.607359 |
| Si18 | O62 | 1.656975 |
| Si18 | O58 | 1.620963 |
| Si18 | O69 | 1.607348 |
| Si18 | O70 | 1.603739 |
| Si19 | O78 | 1.634354 |
| Si19 | O55 | 1.625640 |
| Si19 | O89 | 1.617527 |
| Si19 | O92 | 1.614621 |
| Si20 | O83 | 1.637729 |
| Si20 | O76 | 1.628575 |
| Si20 | O59 | 1.616864 |
| Si20 | O81 | 1.611081 |
| Si21 | O85 | 1.640391 |
| Si21 | O86 | 1.634912 |
| Si21 | O84 | 1.608552 |
| Si21 | O65 | 1.599591 |
| Si22 | O80 | 1.653603 |
| Si22 | O88 | 1.618812 |
| Si22 | O36 | 1.615094 |
| Si22 | O87 | 1.607116 |
| Si23 | O82 | 1.639254 |
| Si23 | O89 | 1.632395 |
| Si23 | O28 | 1.622659 |
| Si23 | O77 | 1.602569 |
| Si24 | O60 | 1.631903 |
| Si24 | O90 | 1.625670 |
| Si24 | O92 | 1.624012 |
| Si24 | O85 | 1.610088 |
| Si25 | O93 | 1.642512 |
| Si25 | O79 | 1.629259 |
| Si25 | O76 | 1.624729 |
| Si25 | O56 | 1.590563 |
| Si26 | O91 | 1.640849 |
| Si26 | O88 | 1.629052 |
| Si26 | O66 | 1.612431 |
| Si26 | O93 | 1.590793 |
| O27 | H108 | 0.979677 |
| O30 | Ni100 | 1.988796 |
| O30 | Al97 | 1.768326 |
| O31 | H109 | 0.963652 |
| O32 | H110 | 0.976373 |
| O33 | H111 | 0.968085 |
| O37 | H112 | 0.982899 |
| O38 | H113 | 0.974705 |
| O40 | H114 | 0.964177 |
| O42 | H115 | 0.968466 |
| O45 | H116 | 0.975194 |
| O46 | H117 | 0.962599 |
| O47 | H118 | 0.957697 |
| O49 | H119 | 0.973208 |
| O50 | H120 | 0.973468 |
| O52 | H121 | 0.959315 |
| O53 | H122 | 0.981590 |
| O56 | Al97 | 1.699864 |
| O62 | Co99 | 1.900611 |
| O62 | Al98 | 1.796300 |
| O65 | Al97 | 1.686641 |
| O67 | Al98 | 1.697534 |
| O73 | Al98 | 1.678910 |
| O74 | Ni100 | 2.090288 |
| O74 | Al97 | 1.749361 |
| O77 | H123 | 0.979679 |
| O78 | H124 | 0.976136 |
| O79 | H125 | 0.968553 |
| O80 | H126 | 0.957528 |
| O81 | H127 | 0.973500 |
| O82 | H128 | 0.958751 |
| O83 | H129 | 0.967720 |
| O84 | H130 | 0.965745 |
| O86 | H131 | 0.959853 |
| O87 | H132 | 0.974393 |
| O90 | H133 | 0.980904 |
| O91 | H134 | 0.964075 |
| O94 | Co99 | 2.147599 |
| O94 | Al98 | 1.741304 |
| O95 | H135 | 0.984203 |
| Al97 | Ni100 | 2.652090 |
| Al98 | Co99 | 2.664889 |
| Co99 | Ni100 | 2.260706 |
| Co99 | O102 | 1.626228 |
| Co99 | O101 | 1.563017 |
| Ni100 | O102 | 1.786437 |
| Ni100 | O101 | 1.737531 |
| C103 | H105 | 1.101869 |
| C103 | H106 | 1.093449 |
| C103 | H104 | 1.083242 |
| C103 | H107 | 1.082081 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16364.34288157 | Eh |
| Nuclear Repulsion | 45852.31655476 | Eh |
| Electronic Energy | -62216.65943633 | Eh |
| One Electron Energy | -113957.22321774 | Eh |
| Two Electron Energy | 51740.56378141 | Eh |
| Potential Energy | -32660.51368277 | Eh |
| Kinetic Energy | 16296.17080120 | Eh |
| Virial Ratio | 2.00418332 | |
| Dispersion correction | -0.271562132 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.82285 | 0.17873 | -2.64412 |
| y | -11.83678 | 10.13293 | -1.70386 |
| z | 7.34364 | -5.96023 | 1.38341 |
| μ [Debye] | 8.73444 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16364.34288157 | Eh |
| Nuclear Repulsion | 45852.31655476 | Eh |
| <S^2> | 1.681 | (expected value: 0.75) |
| Dispersion correction | -0.271562132 | Eh |
Report data
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