GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_ma1_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303757 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoGaO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638779 |
| Si1 | O46 | 1.631875 |
| Si1 | O40 | 1.608414 |
| Si1 | O73 | 1.598578 |
| Si2 | O42 | 1.633935 |
| Si2 | O39 | 1.623336 |
| Si2 | O58 | 1.621997 |
| Si2 | O49 | 1.607513 |
| Si3 | O35 | 1.627245 |
| Si3 | O36 | 1.625440 |
| Si3 | O37 | 1.615415 |
| Si3 | O54 | 1.614279 |
| Si4 | O31 | 1.638574 |
| Si4 | O43 | 1.626663 |
| Si4 | O75 | 1.619747 |
| Si4 | O41 | 1.593089 |
| Si5 | O72 | 1.631219 |
| Si5 | O29 | 1.619143 |
| Si5 | O45 | 1.618737 |
| Si5 | O51 | 1.616393 |
| Si6 | O71 | 1.628376 |
| Si6 | O34 | 1.627531 |
| Si6 | O35 | 1.616342 |
| Si6 | O95 | 1.616231 |
| Si7 | O32 | 1.633505 |
| Si7 | O64 | 1.628640 |
| Si7 | O44 | 1.614623 |
| Si7 | O96 | 1.610697 |
| Si8 | O41 | 1.638727 |
| Si8 | O33 | 1.629770 |
| Si8 | O39 | 1.625889 |
| Si8 | O67 | 1.593196 |
| Si9 | O69 | 1.636254 |
| Si9 | O44 | 1.622741 |
| Si9 | O53 | 1.620011 |
| Si9 | O48 | 1.606650 |
| Si10 | O47 | 1.652115 |
| Si10 | O43 | 1.621548 |
| Si10 | O34 | 1.614074 |
| Si10 | O50 | 1.607467 |
| Si11 | O51 | 1.625379 |
| Si11 | O68 | 1.623000 |
| Si11 | O38 | 1.618403 |
| Si11 | O28 | 1.616282 |
| Si12 | O52 | 1.637565 |
| Si12 | O96 | 1.635215 |
| Si12 | O29 | 1.622747 |
| Si12 | O27 | 1.601289 |
| Si13 | O63 | 1.632235 |
| Si13 | O55 | 1.618280 |
| Si13 | O68 | 1.613031 |
| Si13 | O57 | 1.606360 |
| Si14 | O61 | 1.637023 |
| Si14 | O54 | 1.619392 |
| Si14 | O66 | 1.617487 |
| Si14 | O74 | 1.585861 |
| Si15 | O57 | 1.623763 |
| Si15 | O30 | 1.621990 |
| Si15 | O59 | 1.617210 |
| Si15 | O60 | 1.614445 |
| Si16 | O64 | 1.625266 |
| Si16 | O70 | 1.621305 |
| Si16 | O63 | 1.615171 |
| Si16 | O72 | 1.605379 |
| Si17 | O94 | 1.620195 |
| Si17 | O75 | 1.618737 |
| Si17 | O61 | 1.613391 |
| Si17 | O71 | 1.609995 |
| Si18 | O62 | 1.642708 |
| Si18 | O58 | 1.614675 |
| Si18 | O70 | 1.610465 |
| Si18 | O69 | 1.608219 |
| Si19 | O78 | 1.633824 |
| Si19 | O55 | 1.628800 |
| Si19 | O89 | 1.617056 |
| Si19 | O92 | 1.605620 |
| Si20 | O83 | 1.635737 |
| Si20 | O76 | 1.623505 |
| Si20 | O59 | 1.616782 |
| Si20 | O81 | 1.610825 |
| Si21 | O85 | 1.639470 |
| Si21 | O86 | 1.636272 |
| Si21 | O84 | 1.610317 |
| Si21 | O65 | 1.594607 |
| Si22 | O80 | 1.654845 |
| Si22 | O88 | 1.617192 |
| Si22 | O36 | 1.615458 |
| Si22 | O87 | 1.607844 |
| Si23 | O82 | 1.640908 |
| Si23 | O89 | 1.628679 |
| Si23 | O28 | 1.625179 |
| Si23 | O77 | 1.601365 |
| Si24 | O60 | 1.630669 |
| Si24 | O92 | 1.627058 |
| Si24 | O90 | 1.624281 |
| Si24 | O85 | 1.603724 |
| Si25 | O93 | 1.645767 |
| Si25 | O79 | 1.634334 |
| Si25 | O76 | 1.627453 |
| Si25 | O56 | 1.587769 |
| Si26 | O91 | 1.642856 |
| Si26 | O88 | 1.632492 |
| Si26 | O66 | 1.619971 |
| Si26 | O93 | 1.588479 |
| O27 | H108 | 0.980809 |
| O30 | Ga100 | 2.245043 |
| O30 | Al97 | 1.765253 |
| O31 | H109 | 0.963385 |
| O32 | H110 | 0.973729 |
| O33 | H111 | 0.970557 |
| O37 | H112 | 0.983548 |
| O38 | H113 | 0.979409 |
| O40 | H114 | 0.962906 |
| O42 | H115 | 0.962239 |
| O45 | H116 | 0.979538 |
| O46 | H117 | 0.958864 |
| O47 | H118 | 0.959080 |
| O49 | H119 | 0.969678 |
| O50 | H120 | 0.974948 |
| O52 | H121 | 0.960608 |
| O53 | H122 | 0.975741 |
| O56 | Al97 | 1.711384 |
| O62 | Co99 | 1.899658 |
| O62 | Al98 | 1.779113 |
| O65 | Al97 | 1.689107 |
| O67 | Al98 | 1.703925 |
| O73 | Al98 | 1.677903 |
| O74 | Al97 | 1.743911 |
| O77 | H123 | 0.980161 |
| O78 | H124 | 0.972426 |
| O79 | H125 | 0.971272 |
| O80 | H126 | 0.956855 |
| O81 | H127 | 0.969088 |
| O82 | H128 | 0.960114 |
| O83 | H129 | 0.961396 |
| O84 | H130 | 0.964167 |
| O86 | H131 | 0.960226 |
| O87 | H132 | 0.975033 |
| O90 | H133 | 0.974572 |
| O91 | H134 | 0.964031 |
| O94 | Co99 | 2.081765 |
| O94 | Al98 | 1.752146 |
| O95 | H135 | 0.984438 |
| Al98 | Co99 | 2.670752 |
| Co99 | Ga100 | 2.540050 |
| Co99 | O102 | 1.571496 |
| Ga100 | O102 | 1.963412 |
| O101 | C103 | 1.440927 |
| O101 | H105 | 0.967065 |
| C103 | H104 | 1.091554 |
| C103 | H106 | 1.088143 |
| C103 | H107 | 1.087714 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16780.79429925 | Eh |
| Nuclear Repulsion | 45988.78127376 | Eh |
| Electronic Energy | -62769.57557301 | Eh |
| One Electron Energy | -114821.14109808 | Eh |
| Two Electron Energy | 52051.56552507 | Eh |
| Potential Energy | -33492.74298086 | Eh |
| Kinetic Energy | 16711.94868161 | Eh |
| Virial Ratio | 2.00411954 | |
| Dispersion correction | -0.271485957 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.46974 | 7.53237 | -3.93737 |
| y | 1.37494 | -2.50010 | -1.12516 |
| z | 9.60394 | -7.17131 | 2.43263 |
| μ [Debye] | 12.10669 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16780.79429925 | Eh |
| Nuclear Repulsion | 45988.78127376 | Eh |
| <S^2> | 2.572 | (expected value: 2) |
| Dispersion correction | -0.271485957 | Eh |
Report data
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