GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coco_ba_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303776 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2Co2O70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641307 |
| Si1 | O46 | 1.636387 |
| Si1 | O40 | 1.607185 |
| Si1 | O73 | 1.596257 |
| Si2 | O42 | 1.635819 |
| Si2 | O39 | 1.624467 |
| Si2 | O58 | 1.620912 |
| Si2 | O49 | 1.611122 |
| Si3 | O36 | 1.627479 |
| Si3 | O35 | 1.624207 |
| Si3 | O37 | 1.615481 |
| Si3 | O54 | 1.612514 |
| Si4 | O31 | 1.642563 |
| Si4 | O43 | 1.628441 |
| Si4 | O75 | 1.614700 |
| Si4 | O41 | 1.592783 |
| Si5 | O72 | 1.627344 |
| Si5 | O51 | 1.621270 |
| Si5 | O45 | 1.618061 |
| Si5 | O29 | 1.615761 |
| Si6 | O34 | 1.627257 |
| Si6 | O35 | 1.619238 |
| Si6 | O71 | 1.618369 |
| Si6 | O95 | 1.615123 |
| Si7 | O32 | 1.631705 |
| Si7 | O64 | 1.630832 |
| Si7 | O96 | 1.616612 |
| Si7 | O44 | 1.609030 |
| Si8 | O41 | 1.640991 |
| Si8 | O33 | 1.630565 |
| Si8 | O39 | 1.629454 |
| Si8 | O67 | 1.589004 |
| Si9 | O69 | 1.636126 |
| Si9 | O44 | 1.624617 |
| Si9 | O53 | 1.624081 |
| Si9 | O48 | 1.603243 |
| Si10 | O47 | 1.652785 |
| Si10 | O43 | 1.619760 |
| Si10 | O34 | 1.611758 |
| Si10 | O50 | 1.607450 |
| Si11 | O68 | 1.627004 |
| Si11 | O51 | 1.618904 |
| Si11 | O38 | 1.616832 |
| Si11 | O28 | 1.615093 |
| Si12 | O52 | 1.639336 |
| Si12 | O96 | 1.629630 |
| Si12 | O29 | 1.625437 |
| Si12 | O27 | 1.601429 |
| Si13 | O63 | 1.625445 |
| Si13 | O57 | 1.617593 |
| Si13 | O55 | 1.614495 |
| Si13 | O68 | 1.605134 |
| Si14 | O66 | 1.624185 |
| Si14 | O61 | 1.623869 |
| Si14 | O54 | 1.616610 |
| Si14 | O74 | 1.582474 |
| Si15 | O30 | 1.641641 |
| Si15 | O57 | 1.624263 |
| Si15 | O59 | 1.614951 |
| Si15 | O60 | 1.605228 |
| Si16 | O63 | 1.627931 |
| Si16 | O70 | 1.616020 |
| Si16 | O64 | 1.614670 |
| Si16 | O72 | 1.609628 |
| Si17 | O75 | 1.621250 |
| Si17 | O61 | 1.618821 |
| Si17 | O71 | 1.611174 |
| Si17 | O94 | 1.597723 |
| Si18 | O62 | 1.632195 |
| Si18 | O70 | 1.623319 |
| Si18 | O58 | 1.621343 |
| Si18 | O69 | 1.606745 |
| Si19 | O78 | 1.630678 |
| Si19 | O55 | 1.629793 |
| Si19 | O89 | 1.614706 |
| Si19 | O92 | 1.608583 |
| Si20 | O83 | 1.635649 |
| Si20 | O59 | 1.623804 |
| Si20 | O76 | 1.621794 |
| Si20 | O81 | 1.610071 |
| Si21 | O85 | 1.645207 |
| Si21 | O86 | 1.635874 |
| Si21 | O84 | 1.607495 |
| Si21 | O65 | 1.595551 |
| Si22 | O80 | 1.653669 |
| Si22 | O88 | 1.619278 |
| Si22 | O36 | 1.612503 |
| Si22 | O87 | 1.608083 |
| Si23 | O82 | 1.638299 |
| Si23 | O89 | 1.629808 |
| Si23 | O28 | 1.624148 |
| Si23 | O77 | 1.600643 |
| Si24 | O60 | 1.638584 |
| Si24 | O92 | 1.623449 |
| Si24 | O90 | 1.622226 |
| Si24 | O85 | 1.602079 |
| Si25 | O93 | 1.639929 |
| Si25 | O76 | 1.633502 |
| Si25 | O79 | 1.632316 |
| Si25 | O56 | 1.589487 |
| Si26 | O91 | 1.645414 |
| Si26 | O88 | 1.631150 |
| Si26 | O66 | 1.613335 |
| Si26 | O93 | 1.594337 |
| O27 | H101 | 0.980137 |
| O30 | Co100 | 1.983406 |
| O30 | Al97 | 1.803589 |
| O31 | H102 | 0.963669 |
| O32 | H103 | 0.973820 |
| O33 | H104 | 0.970817 |
| O37 | H105 | 0.980889 |
| O38 | H106 | 0.975133 |
| O40 | H107 | 0.964643 |
| O42 | H108 | 0.966172 |
| O45 | H109 | 0.976998 |
| O46 | H110 | 0.961062 |
| O47 | H111 | 0.956760 |
| O49 | H112 | 0.971805 |
| O50 | H113 | 0.970836 |
| O52 | H114 | 0.960213 |
| O53 | H115 | 0.978744 |
| O56 | Al97 | 1.715086 |
| O62 | Co99 | 2.104843 |
| O62 | Al98 | 1.784943 |
| O65 | Al97 | 1.692847 |
| O67 | Al98 | 1.710675 |
| O73 | Al98 | 1.687160 |
| O74 | Al97 | 1.722251 |
| O77 | H116 | 0.977867 |
| O78 | H117 | 0.973099 |
| O79 | H118 | 0.973323 |
| O80 | H119 | 0.956077 |
| O81 | H120 | 0.971004 |
| O82 | H121 | 0.959345 |
| O83 | H122 | 0.965675 |
| O84 | H123 | 0.965562 |
| O86 | H124 | 0.961960 |
| O87 | H125 | 0.971992 |
| O90 | H126 | 0.976856 |
| O91 | H127 | 0.965639 |
| O94 | Al98 | 1.738764 |
| O95 | H128 | 0.980424 |
| Co99 | Co100 | 1.952265 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16048.09811786 | Eh |
| Nuclear Repulsion | 43119.77199055 | Eh |
| Electronic Energy | -59167.87010841 | Eh |
| One Electron Energy | -108065.45046326 | Eh |
| Two Electron Energy | 48897.58035485 | Eh |
| Potential Energy | -32029.35775739 | Eh |
| Kinetic Energy | 15981.25963953 | Eh |
| Virial Ratio | 2.00418230 | |
| Dispersion correction | -0.254394282 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.49568 | -4.61721 | -3.12154 |
| y | 0.89984 | -2.47435 | -1.57451 |
| z | 5.99314 | -3.15553 | 2.83761 |
| μ [Debye] | 11.44519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16048.09811786 | Eh |
| Nuclear Repulsion | 43119.77199055 | Eh |
| Dispersion correction | -0.254394282 | Eh |
Report data
This HTML file
