GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303737 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoNiO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.644911 |
| Si1 | O46 | 1.636368 |
| Si1 | O40 | 1.605885 |
| Si1 | O73 | 1.598030 |
| Si2 | O42 | 1.634835 |
| Si2 | O58 | 1.626423 |
| Si2 | O39 | 1.622483 |
| Si2 | O49 | 1.609339 |
| Si3 | O36 | 1.624538 |
| Si3 | O35 | 1.620705 |
| Si3 | O37 | 1.614573 |
| Si3 | O54 | 1.614377 |
| Si4 | O31 | 1.645457 |
| Si4 | O43 | 1.629977 |
| Si4 | O75 | 1.618028 |
| Si4 | O41 | 1.594552 |
| Si5 | O72 | 1.627013 |
| Si5 | O51 | 1.617496 |
| Si5 | O45 | 1.616560 |
| Si5 | O29 | 1.615219 |
| Si6 | O34 | 1.626519 |
| Si6 | O35 | 1.623441 |
| Si6 | O95 | 1.616024 |
| Si6 | O71 | 1.614955 |
| Si7 | O32 | 1.630317 |
| Si7 | O64 | 1.628904 |
| Si7 | O96 | 1.614558 |
| Si7 | O44 | 1.610948 |
| Si8 | O41 | 1.641339 |
| Si8 | O39 | 1.634053 |
| Si8 | O33 | 1.632638 |
| Si8 | O67 | 1.590241 |
| Si9 | O69 | 1.643952 |
| Si9 | O53 | 1.622104 |
| Si9 | O44 | 1.620867 |
| Si9 | O48 | 1.601728 |
| Si10 | O47 | 1.653702 |
| Si10 | O43 | 1.619391 |
| Si10 | O34 | 1.612147 |
| Si10 | O50 | 1.608171 |
| Si11 | O68 | 1.626425 |
| Si11 | O51 | 1.623143 |
| Si11 | O38 | 1.618669 |
| Si11 | O28 | 1.615975 |
| Si12 | O52 | 1.637585 |
| Si12 | O96 | 1.630794 |
| Si12 | O29 | 1.623461 |
| Si12 | O27 | 1.600484 |
| Si13 | O63 | 1.629844 |
| Si13 | O55 | 1.615191 |
| Si13 | O57 | 1.613619 |
| Si13 | O68 | 1.612076 |
| Si14 | O61 | 1.640919 |
| Si14 | O66 | 1.621467 |
| Si14 | O54 | 1.609510 |
| Si14 | O74 | 1.589285 |
| Si15 | O30 | 1.628496 |
| Si15 | O59 | 1.625680 |
| Si15 | O57 | 1.623870 |
| Si15 | O60 | 1.609678 |
| Si16 | O70 | 1.622525 |
| Si16 | O63 | 1.622312 |
| Si16 | O64 | 1.613553 |
| Si16 | O72 | 1.603986 |
| Si17 | O61 | 1.637217 |
| Si17 | O75 | 1.625551 |
| Si17 | O71 | 1.615078 |
| Si17 | O94 | 1.582373 |
| Si18 | O62 | 1.663250 |
| Si18 | O70 | 1.617149 |
| Si18 | O58 | 1.613731 |
| Si18 | O69 | 1.600811 |
| Si19 | O78 | 1.633112 |
| Si19 | O55 | 1.631114 |
| Si19 | O89 | 1.618184 |
| Si19 | O92 | 1.608671 |
| Si20 | O83 | 1.637358 |
| Si20 | O76 | 1.626347 |
| Si20 | O59 | 1.618378 |
| Si20 | O81 | 1.612181 |
| Si21 | O85 | 1.641211 |
| Si21 | O86 | 1.637778 |
| Si21 | O84 | 1.608331 |
| Si21 | O65 | 1.594522 |
| Si22 | O80 | 1.652777 |
| Si22 | O88 | 1.617788 |
| Si22 | O36 | 1.611641 |
| Si22 | O87 | 1.606916 |
| Si23 | O82 | 1.640198 |
| Si23 | O89 | 1.628570 |
| Si23 | O28 | 1.625930 |
| Si23 | O77 | 1.601891 |
| Si24 | O60 | 1.633149 |
| Si24 | O92 | 1.627195 |
| Si24 | O90 | 1.626201 |
| Si24 | O85 | 1.603942 |
| Si25 | O93 | 1.645482 |
| Si25 | O79 | 1.631955 |
| Si25 | O76 | 1.628436 |
| Si25 | O56 | 1.586152 |
| Si26 | O91 | 1.642998 |
| Si26 | O88 | 1.628403 |
| Si26 | O66 | 1.617035 |
| Si26 | O93 | 1.589770 |
| O27 | H101 | 0.977058 |
| O30 | Ni100 | 2.127406 |
| O30 | Al97 | 1.783996 |
| O31 | H102 | 0.965457 |
| O32 | H103 | 0.973536 |
| O33 | H104 | 0.977217 |
| O37 | H105 | 0.979429 |
| O38 | H106 | 0.977806 |
| O40 | H107 | 0.964803 |
| O42 | H108 | 0.966628 |
| O45 | H109 | 0.974202 |
| O46 | H110 | 0.963281 |
| O47 | H111 | 0.956968 |
| O49 | H112 | 0.971708 |
| O50 | H113 | 0.974133 |
| O52 | H114 | 0.958969 |
| O53 | H115 | 0.977520 |
| O56 | Al97 | 1.715636 |
| O62 | Co99 | 1.884347 |
| O62 | Al98 | 1.828827 |
| O65 | Al97 | 1.689087 |
| O67 | Al98 | 1.714158 |
| O73 | Al98 | 1.688732 |
| O74 | Al97 | 1.740570 |
| O77 | H116 | 0.980811 |
| O78 | H117 | 0.975524 |
| O79 | H118 | 0.972917 |
| O80 | H119 | 0.956264 |
| O81 | H120 | 0.972441 |
| O82 | H121 | 0.960685 |
| O83 | H122 | 0.968163 |
| O84 | H123 | 0.964505 |
| O86 | H124 | 0.961780 |
| O87 | H125 | 0.970914 |
| O90 | H126 | 0.981394 |
| O91 | H127 | 0.963411 |
| O94 | Al98 | 1.725492 |
| O95 | H128 | 0.982384 |
| Co99 | Ni100 | 2.033394 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16173.71333281 | Eh |
| Nuclear Repulsion | 43260.12440899 | Eh |
| Electronic Energy | -59433.83774180 | Eh |
| One Electron Energy | -108524.65722596 | Eh |
| Two Electron Energy | 49090.81948416 | Eh |
| Potential Energy | -32280.35324465 | Eh |
| Kinetic Energy | 16106.63991184 | Eh |
| Virial Ratio | 2.00416433 | |
| Dispersion correction | -0.255184879 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.97737 | -3.77487 | -2.79750 |
| y | -1.57660 | 0.23028 | -1.34633 |
| z | 5.55248 | -3.13602 | 2.41646 |
| μ [Debye] | 9.99992 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16173.71333281 | Eh |
| Nuclear Repulsion | 43260.12440899 | Eh |
| <S^2> | 4.109 | (expected value: 3.75) |
| Dispersion correction | -0.255184879 | Eh |
Report data
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