GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_wto2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303710 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoNiO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636484 |
| Si1 | O46 | 1.635314 |
| Si1 | O40 | 1.605317 |
| Si1 | O73 | 1.599390 |
| Si2 | O42 | 1.635424 |
| Si2 | O39 | 1.626905 |
| Si2 | O58 | 1.619121 |
| Si2 | O49 | 1.611174 |
| Si3 | O36 | 1.627557 |
| Si3 | O35 | 1.622760 |
| Si3 | O54 | 1.620411 |
| Si3 | O37 | 1.614379 |
| Si4 | O31 | 1.640676 |
| Si4 | O43 | 1.627540 |
| Si4 | O75 | 1.618657 |
| Si4 | O41 | 1.591450 |
| Si5 | O72 | 1.627836 |
| Si5 | O51 | 1.620121 |
| Si5 | O45 | 1.619285 |
| Si5 | O29 | 1.616709 |
| Si6 | O34 | 1.628277 |
| Si6 | O71 | 1.623367 |
| Si6 | O35 | 1.620809 |
| Si6 | O95 | 1.614913 |
| Si7 | O64 | 1.631678 |
| Si7 | O32 | 1.629599 |
| Si7 | O96 | 1.617388 |
| Si7 | O44 | 1.610132 |
| Si8 | O41 | 1.638808 |
| Si8 | O33 | 1.629663 |
| Si8 | O39 | 1.625581 |
| Si8 | O67 | 1.591993 |
| Si9 | O69 | 1.635407 |
| Si9 | O53 | 1.624236 |
| Si9 | O44 | 1.623474 |
| Si9 | O48 | 1.604638 |
| Si10 | O47 | 1.653061 |
| Si10 | O43 | 1.620749 |
| Si10 | O34 | 1.614225 |
| Si10 | O50 | 1.607509 |
| Si11 | O68 | 1.627168 |
| Si11 | O51 | 1.620816 |
| Si11 | O38 | 1.619110 |
| Si11 | O28 | 1.616262 |
| Si12 | O52 | 1.639441 |
| Si12 | O96 | 1.630015 |
| Si12 | O29 | 1.625507 |
| Si12 | O27 | 1.602202 |
| Si13 | O63 | 1.633256 |
| Si13 | O57 | 1.615613 |
| Si13 | O68 | 1.611064 |
| Si13 | O55 | 1.609578 |
| Si14 | O66 | 1.618230 |
| Si14 | O61 | 1.618147 |
| Si14 | O54 | 1.614904 |
| Si14 | O74 | 1.604714 |
| Si15 | O57 | 1.624711 |
| Si15 | O59 | 1.622630 |
| Si15 | O30 | 1.622467 |
| Si15 | O60 | 1.609424 |
| Si16 | O63 | 1.630805 |
| Si16 | O70 | 1.617782 |
| Si16 | O72 | 1.610981 |
| Si16 | O64 | 1.610359 |
| Si17 | O75 | 1.617922 |
| Si17 | O71 | 1.614068 |
| Si17 | O61 | 1.612390 |
| Si17 | O94 | 1.612189 |
| Si18 | O62 | 1.630147 |
| Si18 | O58 | 1.621836 |
| Si18 | O70 | 1.620071 |
| Si18 | O69 | 1.608974 |
| Si19 | O55 | 1.632174 |
| Si19 | O78 | 1.629720 |
| Si19 | O89 | 1.617660 |
| Si19 | O92 | 1.608171 |
| Si20 | O83 | 1.635168 |
| Si20 | O76 | 1.625323 |
| Si20 | O59 | 1.618171 |
| Si20 | O81 | 1.612191 |
| Si21 | O85 | 1.638419 |
| Si21 | O86 | 1.637089 |
| Si21 | O84 | 1.606474 |
| Si21 | O65 | 1.597213 |
| Si22 | O80 | 1.653448 |
| Si22 | O88 | 1.619952 |
| Si22 | O36 | 1.614404 |
| Si22 | O87 | 1.607490 |
| Si23 | O82 | 1.639709 |
| Si23 | O89 | 1.628971 |
| Si23 | O28 | 1.625666 |
| Si23 | O77 | 1.602110 |
| Si24 | O60 | 1.634188 |
| Si24 | O92 | 1.625047 |
| Si24 | O90 | 1.624643 |
| Si24 | O85 | 1.603512 |
| Si25 | O93 | 1.641054 |
| Si25 | O79 | 1.630534 |
| Si25 | O76 | 1.626607 |
| Si25 | O56 | 1.589179 |
| Si26 | O91 | 1.641609 |
| Si26 | O88 | 1.628665 |
| Si26 | O66 | 1.618148 |
| Si26 | O93 | 1.590328 |
| O27 | H106 | 0.981857 |
| O30 | Ni100 | 1.977209 |
| O30 | Al97 | 1.770846 |
| O31 | H107 | 0.962791 |
| O32 | H108 | 0.973396 |
| O33 | H109 | 0.968900 |
| O37 | H110 | 0.983472 |
| O38 | H111 | 0.977843 |
| O40 | H112 | 0.963408 |
| O42 | H113 | 0.966138 |
| O45 | H114 | 0.978120 |
| O46 | H115 | 0.957983 |
| O47 | H116 | 0.957732 |
| O49 | H117 | 0.971749 |
| O50 | H118 | 0.974742 |
| O52 | H119 | 0.960710 |
| O53 | H120 | 0.978546 |
| O56 | Al97 | 1.699088 |
| O62 | Co99 | 1.960649 |
| O62 | Al98 | 1.785949 |
| O65 | Al97 | 1.683514 |
| O67 | Al98 | 1.694432 |
| O73 | Al98 | 1.679313 |
| O74 | Ni100 | 2.046033 |
| O74 | Al97 | 1.753381 |
| O77 | H121 | 0.981279 |
| O78 | H122 | 0.973087 |
| O79 | H123 | 0.968900 |
| O80 | H124 | 0.957361 |
| O81 | H125 | 0.970879 |
| O82 | H126 | 0.960599 |
| O83 | H127 | 0.964952 |
| O84 | H128 | 0.964223 |
| O86 | H129 | 0.960072 |
| O87 | H130 | 0.974392 |
| O90 | H131 | 0.977851 |
| O91 | H132 | 0.963328 |
| O94 | Co99 | 2.029779 |
| O94 | Al98 | 1.759665 |
| O95 | H133 | 0.984459 |
| Al97 | Ni100 | 2.535321 |
| Al98 | Co99 | 2.543576 |
| Co99 | O105 | 1.831481 |
| Co99 | O104 | 1.694296 |
| Ni100 | O105 | 1.992376 |
| Ni100 | O104 | 1.745670 |
| O101 | H103 | 0.978445 |
| O101 | H102 | 0.959983 |
| O104 | O105 | 1.355657 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16400.21489205 | Eh |
| Nuclear Repulsion | 45828.94457872 | Eh |
| Electronic Energy | -62229.15947077 | Eh |
| One Electron Energy | -113966.25848263 | Eh |
| Two Electron Energy | 51737.09901186 | Eh |
| Potential Energy | -32732.50416304 | Eh |
| Kinetic Energy | 16332.28927099 | Eh |
| Virial Ratio | 2.00415898 | |
| Dispersion correction | -0.266813832 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.67233 | -9.31270 | -2.64037 |
| y | 0.16858 | -1.39416 | -1.22558 |
| z | 12.42517 | -10.05983 | 2.36534 |
| μ [Debye] | 9.53375 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16400.21489205 | Eh |
| Nuclear Repulsion | 45828.94457872 | Eh |
| <S^2> | 1.161 | (expected value: 0.75) |
| Dispersion correction | -0.266813832 | Eh |
Report data
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