GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_o1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303790 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdCoO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636772 |
| Si1 | O46 | 1.633883 |
| Si1 | O40 | 1.602593 |
| Si1 | O73 | 1.602419 |
| Si2 | O42 | 1.634628 |
| Si2 | O58 | 1.624871 |
| Si2 | O39 | 1.624794 |
| Si2 | O49 | 1.608262 |
| Si3 | O35 | 1.628040 |
| Si3 | O36 | 1.626981 |
| Si3 | O37 | 1.615273 |
| Si3 | O54 | 1.614586 |
| Si4 | O31 | 1.638465 |
| Si4 | O43 | 1.624130 |
| Si4 | O75 | 1.615455 |
| Si4 | O41 | 1.595164 |
| Si5 | O72 | 1.633558 |
| Si5 | O45 | 1.620294 |
| Si5 | O51 | 1.618908 |
| Si5 | O29 | 1.617505 |
| Si6 | O34 | 1.630435 |
| Si6 | O71 | 1.628876 |
| Si6 | O95 | 1.617007 |
| Si6 | O35 | 1.616317 |
| Si7 | O64 | 1.631998 |
| Si7 | O32 | 1.628486 |
| Si7 | O96 | 1.615277 |
| Si7 | O44 | 1.613399 |
| Si8 | O41 | 1.632076 |
| Si8 | O33 | 1.627006 |
| Si8 | O39 | 1.626711 |
| Si8 | O67 | 1.595493 |
| Si9 | O69 | 1.640707 |
| Si9 | O53 | 1.622316 |
| Si9 | O44 | 1.619588 |
| Si9 | O48 | 1.604871 |
| Si10 | O47 | 1.652139 |
| Si10 | O43 | 1.622955 |
| Si10 | O34 | 1.612844 |
| Si10 | O50 | 1.607609 |
| Si11 | O68 | 1.628050 |
| Si11 | O51 | 1.622301 |
| Si11 | O38 | 1.618186 |
| Si11 | O28 | 1.614309 |
| Si12 | O52 | 1.638709 |
| Si12 | O96 | 1.632760 |
| Si12 | O29 | 1.626483 |
| Si12 | O27 | 1.602266 |
| Si13 | O63 | 1.642713 |
| Si13 | O57 | 1.614914 |
| Si13 | O55 | 1.610355 |
| Si13 | O68 | 1.609011 |
| Si14 | O61 | 1.632937 |
| Si14 | O66 | 1.623370 |
| Si14 | O54 | 1.618464 |
| Si14 | O74 | 1.582979 |
| Si15 | O57 | 1.634510 |
| Si15 | O30 | 1.622401 |
| Si15 | O59 | 1.619178 |
| Si15 | O60 | 1.606398 |
| Si16 | O70 | 1.628201 |
| Si16 | O63 | 1.627463 |
| Si16 | O64 | 1.612853 |
| Si16 | O72 | 1.609794 |
| Si17 | O94 | 1.623153 |
| Si17 | O75 | 1.619109 |
| Si17 | O71 | 1.612967 |
| Si17 | O61 | 1.605035 |
| Si18 | O62 | 1.651949 |
| Si18 | O58 | 1.616013 |
| Si18 | O70 | 1.614472 |
| Si18 | O69 | 1.605286 |
| Si19 | O55 | 1.634530 |
| Si19 | O78 | 1.628655 |
| Si19 | O89 | 1.616697 |
| Si19 | O92 | 1.604930 |
| Si20 | O83 | 1.634721 |
| Si20 | O76 | 1.621406 |
| Si20 | O59 | 1.620733 |
| Si20 | O81 | 1.611674 |
| Si21 | O85 | 1.644479 |
| Si21 | O86 | 1.637806 |
| Si21 | O84 | 1.606916 |
| Si21 | O65 | 1.593355 |
| Si22 | O80 | 1.655036 |
| Si22 | O88 | 1.618338 |
| Si22 | O36 | 1.615210 |
| Si22 | O87 | 1.608313 |
| Si23 | O82 | 1.639691 |
| Si23 | O89 | 1.627874 |
| Si23 | O28 | 1.627003 |
| Si23 | O77 | 1.601176 |
| Si24 | O60 | 1.637404 |
| Si24 | O92 | 1.626908 |
| Si24 | O90 | 1.623792 |
| Si24 | O85 | 1.599262 |
| Si25 | O93 | 1.644919 |
| Si25 | O79 | 1.632547 |
| Si25 | O76 | 1.632474 |
| Si25 | O56 | 1.585665 |
| Si26 | O91 | 1.644874 |
| Si26 | O88 | 1.632115 |
| Si26 | O66 | 1.616169 |
| Si26 | O93 | 1.591049 |
| O27 | H102 | 0.984116 |
| O30 | Cd100 | 2.320884 |
| O30 | Al97 | 1.766049 |
| O31 | H103 | 0.962029 |
| O32 | H104 | 0.973953 |
| O33 | H105 | 0.966817 |
| O37 | H106 | 0.984382 |
| O38 | H107 | 0.979082 |
| O40 | H108 | 0.963020 |
| O42 | H109 | 0.966716 |
| O45 | H110 | 0.982085 |
| O46 | H111 | 0.958385 |
| O47 | H112 | 0.959127 |
| O49 | H113 | 0.971829 |
| O50 | H114 | 0.975024 |
| O52 | H115 | 0.962033 |
| O53 | H116 | 0.979089 |
| O56 | Al97 | 1.719119 |
| O62 | Co99 | 1.896271 |
| O62 | Al98 | 1.800854 |
| O65 | Al97 | 1.689928 |
| O67 | Al98 | 1.685800 |
| O73 | Al98 | 1.679549 |
| O74 | Al97 | 1.732385 |
| O77 | H117 | 0.981313 |
| O78 | H118 | 0.971943 |
| O79 | H119 | 0.971562 |
| O80 | H120 | 0.956904 |
| O81 | H121 | 0.969065 |
| O82 | H122 | 0.960643 |
| O83 | H123 | 0.962880 |
| O84 | H124 | 0.964480 |
| O86 | H125 | 0.961053 |
| O87 | H126 | 0.975315 |
| O90 | H127 | 0.976290 |
| O91 | H128 | 0.964709 |
| O94 | Co99 | 2.147378 |
| O94 | Al98 | 1.750825 |
| O95 | H129 | 0.986994 |
| Al98 | Co99 | 2.596914 |
| Co99 | Cd100 | 2.382219 |
| Co99 | O101 | 1.501576 |
| Cd100 | O101 | 2.257430 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14908.66901367 | Eh |
| Nuclear Repulsion | 43195.60206534 | Eh |
| Electronic Energy | -58104.27107901 | Eh |
| One Electron Energy | -106700.25451188 | Eh |
| Two Electron Energy | 48595.98343287 | Eh |
| Potential Energy | -29648.87888241 | Eh |
| Kinetic Energy | 14740.20986874 | Eh |
| Virial Ratio | 2.01142854 | |
| Dispersion correction | -0.258868800 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.71347 | 11.30158 | -3.41189 |
| y | 39.17597 | -39.70147 | -0.52550 |
| z | 6.53615 | -3.52921 | 3.00694 |
| μ [Debye] | 11.63655 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14908.66901367 | Eh |
| Nuclear Repulsion | 43195.60206534 | Eh |
| <S^2> | 1.123 | (expected value: 0.75) |
| Dispersion correction | -0.258868800 | Eh |
Report data
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