GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_o1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303721 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoNiO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635904 |
| Si1 | O48 | 1.633346 |
| Si1 | O40 | 1.605976 |
| Si1 | O73 | 1.603448 |
| Si2 | O42 | 1.633051 |
| Si2 | O39 | 1.628109 |
| Si2 | O58 | 1.616930 |
| Si2 | O49 | 1.608931 |
| Si3 | O35 | 1.622337 |
| Si3 | O36 | 1.621462 |
| Si3 | O54 | 1.620946 |
| Si3 | O37 | 1.611233 |
| Si4 | O31 | 1.637769 |
| Si4 | O43 | 1.626675 |
| Si4 | O75 | 1.625733 |
| Si4 | O41 | 1.588765 |
| Si5 | O72 | 1.623882 |
| Si5 | O29 | 1.619457 |
| Si5 | O45 | 1.619328 |
| Si5 | O51 | 1.618121 |
| Si6 | O71 | 1.631632 |
| Si6 | O34 | 1.625450 |
| Si6 | O35 | 1.620443 |
| Si6 | O95 | 1.614733 |
| Si7 | O32 | 1.631510 |
| Si7 | O64 | 1.623522 |
| Si7 | O96 | 1.615712 |
| Si7 | O44 | 1.615496 |
| Si8 | O41 | 1.643811 |
| Si8 | O33 | 1.629142 |
| Si8 | O39 | 1.621947 |
| Si8 | O67 | 1.592296 |
| Si9 | O69 | 1.639369 |
| Si9 | O53 | 1.622540 |
| Si9 | O44 | 1.617253 |
| Si9 | O48 | 1.607109 |
| Si10 | O47 | 1.652643 |
| Si10 | O43 | 1.620788 |
| Si10 | O34 | 1.616323 |
| Si10 | O50 | 1.606222 |
| Si11 | O51 | 1.622947 |
| Si11 | O68 | 1.620509 |
| Si11 | O38 | 1.619413 |
| Si11 | O28 | 1.618422 |
| Si12 | O52 | 1.638886 |
| Si12 | O96 | 1.631803 |
| Si12 | O29 | 1.622227 |
| Si12 | O27 | 1.602349 |
| Si13 | O55 | 1.616996 |
| Si13 | O68 | 1.615919 |
| Si13 | O63 | 1.614794 |
| Si13 | O57 | 1.613682 |
| Si14 | O61 | 1.638481 |
| Si14 | O66 | 1.610852 |
| Si14 | O54 | 1.606834 |
| Si14 | O74 | 1.598590 |
| Si15 | O59 | 1.626659 |
| Si15 | O30 | 1.625359 |
| Si15 | O57 | 1.612701 |
| Si15 | O60 | 1.612670 |
| Si16 | O70 | 1.623720 |
| Si16 | O64 | 1.616828 |
| Si16 | O72 | 1.611902 |
| Si16 | O63 | 1.606201 |
| Si17 | O61 | 1.623702 |
| Si17 | O94 | 1.618245 |
| Si17 | O75 | 1.614686 |
| Si17 | O71 | 1.612052 |
| Si18 | O62 | 1.644757 |
| Si18 | O58 | 1.620002 |
| Si18 | O69 | 1.606458 |
| Si18 | O70 | 1.604629 |
| Si19 | O78 | 1.633673 |
| Si19 | O55 | 1.625317 |
| Si19 | O89 | 1.618681 |
| Si19 | O92 | 1.611511 |
| Si20 | O83 | 1.635369 |
| Si20 | O76 | 1.630792 |
| Si20 | O59 | 1.612587 |
| Si20 | O81 | 1.611745 |
| Si21 | O86 | 1.637398 |
| Si21 | O85 | 1.634319 |
| Si21 | O84 | 1.608607 |
| Si21 | O65 | 1.598627 |
| Si22 | O80 | 1.652001 |
| Si22 | O88 | 1.618351 |
| Si22 | O36 | 1.615999 |
| Si22 | O87 | 1.605158 |
| Si23 | O82 | 1.640612 |
| Si23 | O89 | 1.629034 |
| Si23 | O28 | 1.623633 |
| Si23 | O77 | 1.602736 |
| Si24 | O60 | 1.632357 |
| Si24 | O90 | 1.625727 |
| Si24 | O92 | 1.623472 |
| Si24 | O85 | 1.607269 |
| Si25 | O93 | 1.650117 |
| Si25 | O79 | 1.631513 |
| Si25 | O76 | 1.621677 |
| Si25 | O56 | 1.587253 |
| Si26 | O91 | 1.639248 |
| Si26 | O88 | 1.629191 |
| Si26 | O66 | 1.625027 |
| Si26 | O93 | 1.583718 |
| O27 | H102 | 0.978474 |
| O30 | Ni100 | 2.114164 |
| O30 | Al97 | 1.762458 |
| O31 | H103 | 0.961992 |
| O32 | H104 | 0.973488 |
| O33 | H105 | 0.971035 |
| O37 | H106 | 0.980596 |
| O38 | H107 | 0.976608 |
| O40 | H108 | 0.962629 |
| O42 | H109 | 0.962405 |
| O45 | H110 | 0.976154 |
| O46 | H111 | 0.960821 |
| O47 | H112 | 0.959303 |
| O49 | H113 | 0.970545 |
| O50 | H114 | 0.976498 |
| O52 | H115 | 0.959521 |
| O53 | H116 | 0.974965 |
| O56 | Al97 | 1.709433 |
| O62 | Co99 | 1.939784 |
| O62 | Al98 | 1.768889 |
| O65 | Al97 | 1.680190 |
| O67 | Al98 | 1.701424 |
| O73 | Al98 | 1.676159 |
| O74 | Ni100 | 2.044491 |
| O74 | Al97 | 1.761014 |
| O77 | H117 | 0.979490 |
| O78 | H118 | 0.974448 |
| O79 | H119 | 0.970176 |
| O80 | H120 | 0.956173 |
| O81 | H121 | 0.970990 |
| O82 | H122 | 0.959638 |
| O83 | H123 | 0.963648 |
| O84 | H124 | 0.962860 |
| O86 | H125 | 0.959985 |
| O87 | H126 | 0.972067 |
| O90 | H127 | 0.977066 |
| O91 | H128 | 0.962350 |
| O94 | Co99 | 2.064541 |
| O94 | Al98 | 1.774159 |
| O95 | H129 | 0.987027 |
| Al98 | Co99 | 2.670734 |
| Co99 | Ni100 | 2.415898 |
| Co99 | O101 | 1.569582 |
| Ni100 | O101 | 1.693469 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16248.87777921 | Eh |
| Nuclear Repulsion | 44034.96223622 | Eh |
| Electronic Energy | -60283.84001543 | Eh |
| One Electron Energy | -110174.04556954 | Eh |
| Two Electron Energy | 49890.20555411 | Eh |
| Potential Energy | -32430.57850876 | Eh |
| Kinetic Energy | 16181.70072955 | Eh |
| Virial Ratio | 2.00415142 | |
| Dispersion correction | -0.255948023 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.98485 | -3.38609 | -2.40125 |
| y | -2.77109 | 2.39243 | -0.37866 |
| z | 8.30374 | -7.67063 | 0.63311 |
| μ [Debye] | 6.38502 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16248.87777921 | Eh |
| Nuclear Repulsion | 44034.96223622 | Eh |
| <S^2> | 3.901 | (expected value: 3.75) |
| Dispersion correction | -0.255948023 | Eh |
Report data
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