GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coag_ba_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303810 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70Si26Ag |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.645120 |
| Si1 | O46 | 1.633750 |
| Si1 | O40 | 1.603528 |
| Si1 | O73 | 1.600422 |
| Si2 | O58 | 1.632444 |
| Si2 | O42 | 1.632134 |
| Si2 | O39 | 1.619663 |
| Si2 | O49 | 1.605929 |
| Si3 | O36 | 1.625007 |
| Si3 | O35 | 1.623639 |
| Si3 | O37 | 1.614542 |
| Si3 | O54 | 1.609513 |
| Si4 | O31 | 1.644022 |
| Si4 | O43 | 1.627766 |
| Si4 | O75 | 1.616041 |
| Si4 | O41 | 1.596917 |
| Si5 | O72 | 1.629676 |
| Si5 | O45 | 1.615386 |
| Si5 | O51 | 1.615284 |
| Si5 | O29 | 1.614862 |
| Si6 | O34 | 1.627047 |
| Si6 | O35 | 1.619837 |
| Si6 | O71 | 1.616181 |
| Si6 | O95 | 1.614873 |
| Si7 | O64 | 1.628724 |
| Si7 | O32 | 1.628271 |
| Si7 | O44 | 1.613896 |
| Si7 | O96 | 1.612874 |
| Si8 | O41 | 1.636474 |
| Si8 | O39 | 1.635281 |
| Si8 | O33 | 1.630267 |
| Si8 | O67 | 1.593793 |
| Si9 | O69 | 1.653830 |
| Si9 | O53 | 1.619372 |
| Si9 | O44 | 1.616174 |
| Si9 | O48 | 1.600394 |
| Si10 | O47 | 1.652441 |
| Si10 | O43 | 1.621276 |
| Si10 | O34 | 1.610713 |
| Si10 | O50 | 1.607220 |
| Si11 | O68 | 1.627400 |
| Si11 | O51 | 1.625146 |
| Si11 | O38 | 1.618637 |
| Si11 | O28 | 1.615401 |
| Si12 | O52 | 1.636181 |
| Si12 | O96 | 1.632724 |
| Si12 | O29 | 1.623151 |
| Si12 | O27 | 1.599599 |
| Si13 | O63 | 1.634245 |
| Si13 | O55 | 1.614465 |
| Si13 | O68 | 1.613744 |
| Si13 | O57 | 1.612142 |
| Si14 | O61 | 1.639340 |
| Si14 | O66 | 1.621793 |
| Si14 | O54 | 1.609939 |
| Si14 | O74 | 1.583956 |
| Si15 | O57 | 1.630307 |
| Si15 | O59 | 1.625097 |
| Si15 | O30 | 1.617401 |
| Si15 | O60 | 1.608479 |
| Si16 | O70 | 1.632465 |
| Si16 | O63 | 1.618933 |
| Si16 | O64 | 1.613233 |
| Si16 | O72 | 1.601588 |
| Si17 | O61 | 1.629862 |
| Si17 | O75 | 1.624529 |
| Si17 | O71 | 1.610484 |
| Si17 | O94 | 1.589268 |
| Si18 | O62 | 1.698409 |
| Si18 | O70 | 1.609028 |
| Si18 | O58 | 1.604757 |
| Si18 | O69 | 1.595502 |
| Si19 | O78 | 1.632243 |
| Si19 | O55 | 1.632212 |
| Si19 | O89 | 1.618536 |
| Si19 | O92 | 1.606007 |
| Si20 | O83 | 1.636076 |
| Si20 | O76 | 1.624511 |
| Si20 | O59 | 1.617124 |
| Si20 | O81 | 1.613440 |
| Si21 | O85 | 1.641173 |
| Si21 | O86 | 1.636769 |
| Si21 | O84 | 1.609415 |
| Si21 | O65 | 1.592036 |
| Si22 | O80 | 1.653678 |
| Si22 | O88 | 1.615999 |
| Si22 | O36 | 1.611380 |
| Si22 | O87 | 1.607412 |
| Si23 | O82 | 1.640708 |
| Si23 | O89 | 1.627636 |
| Si23 | O28 | 1.626985 |
| Si23 | O77 | 1.601478 |
| Si24 | O60 | 1.631998 |
| Si24 | O92 | 1.628116 |
| Si24 | O90 | 1.625122 |
| Si24 | O85 | 1.601965 |
| Si25 | O93 | 1.645578 |
| Si25 | O79 | 1.632446 |
| Si25 | O76 | 1.629141 |
| Si25 | O56 | 1.583454 |
| Si26 | O91 | 1.644129 |
| Si26 | O88 | 1.628534 |
| Si26 | O66 | 1.614601 |
| Si26 | O93 | 1.589412 |
| O27 | H101 | 0.976146 |
| O30 | Ag100 | 2.302442 |
| O30 | Al97 | 1.773692 |
| O31 | H102 | 0.965301 |
| O32 | H103 | 0.972870 |
| O33 | H104 | 0.975806 |
| O37 | H105 | 0.979382 |
| O38 | H106 | 0.978613 |
| O40 | H107 | 0.963397 |
| O42 | H108 | 0.964039 |
| O45 | H109 | 0.973484 |
| O46 | H110 | 0.960993 |
| O47 | H111 | 0.956532 |
| O49 | H112 | 0.969828 |
| O50 | H113 | 0.971361 |
| O52 | H114 | 0.958499 |
| O53 | H115 | 0.975376 |
| O56 | Al97 | 1.716072 |
| O62 | Al98 | 1.864378 |
| O62 | Co99 | 1.686479 |
| O65 | Al97 | 1.689485 |
| O67 | Al98 | 1.707514 |
| O73 | Al98 | 1.682154 |
| O74 | Al97 | 1.745888 |
| O77 | H116 | 0.980413 |
| O78 | H117 | 0.973662 |
| O79 | H118 | 0.971129 |
| O80 | H119 | 0.955901 |
| O81 | H120 | 0.971279 |
| O82 | H121 | 0.961189 |
| O83 | H122 | 0.964745 |
| O84 | H123 | 0.964535 |
| O86 | H124 | 0.959206 |
| O87 | H125 | 0.970844 |
| O90 | H126 | 0.977712 |
| O91 | H127 | 0.963082 |
| O94 | Al98 | 1.719563 |
| O95 | H128 | 0.980543 |
| Co99 | Ag100 | 2.318213 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14812.70576913 | Eh |
| Nuclear Repulsion | 42283.26491529 | Eh |
| Electronic Energy | -57095.97068442 | Eh |
| One Electron Energy | -104740.77094981 | Eh |
| Two Electron Energy | 47644.80026539 | Eh |
| Potential Energy | -29470.29079481 | Eh |
| Kinetic Energy | 14657.58502568 | Eh |
| Virial Ratio | 2.01058297 | |
| Dispersion correction | -0.256040550 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.64707 | 41.90578 | -3.74129 |
| y | 36.36247 | -36.50702 | -0.14455 |
| z | 53.57676 | -50.77192 | 2.80484 |
| μ [Debye] | 11.89096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -14812.70576913 | Eh |
| Nuclear Repulsion | 42283.26491529 | Eh |
| Dispersion correction | -0.256040550 | Eh |
Report data
This HTML file
