GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_fa0_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303804 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636299 |
| Si1 | O46 | 1.634329 |
| Si1 | O40 | 1.608613 |
| Si1 | O73 | 1.598490 |
| Si2 | O42 | 1.634287 |
| Si2 | O39 | 1.622572 |
| Si2 | O58 | 1.621517 |
| Si2 | O49 | 1.608993 |
| Si3 | O36 | 1.624728 |
| Si3 | O54 | 1.621110 |
| Si3 | O35 | 1.620163 |
| Si3 | O37 | 1.615402 |
| Si4 | O31 | 1.640746 |
| Si4 | O43 | 1.629624 |
| Si4 | O75 | 1.618942 |
| Si4 | O41 | 1.592321 |
| Si5 | O72 | 1.628007 |
| Si5 | O51 | 1.620385 |
| Si5 | O45 | 1.618344 |
| Si5 | O29 | 1.617388 |
| Si6 | O34 | 1.625889 |
| Si6 | O35 | 1.623929 |
| Si6 | O71 | 1.619901 |
| Si6 | O95 | 1.616688 |
| Si7 | O32 | 1.630554 |
| Si7 | O64 | 1.630041 |
| Si7 | O96 | 1.615527 |
| Si7 | O44 | 1.609425 |
| Si8 | O41 | 1.639163 |
| Si8 | O33 | 1.631924 |
| Si8 | O39 | 1.626420 |
| Si8 | O67 | 1.591956 |
| Si9 | O69 | 1.635109 |
| Si9 | O53 | 1.622614 |
| Si9 | O44 | 1.622234 |
| Si9 | O48 | 1.605992 |
| Si10 | O47 | 1.653892 |
| Si10 | O43 | 1.618820 |
| Si10 | O34 | 1.614807 |
| Si10 | O50 | 1.607950 |
| Si11 | O68 | 1.630800 |
| Si11 | O51 | 1.620568 |
| Si11 | O38 | 1.619392 |
| Si11 | O28 | 1.618010 |
| Si12 | O52 | 1.639191 |
| Si12 | O96 | 1.630615 |
| Si12 | O29 | 1.625071 |
| Si12 | O27 | 1.601554 |
| Si13 | O63 | 1.629129 |
| Si13 | O57 | 1.619090 |
| Si13 | O55 | 1.613093 |
| Si13 | O68 | 1.611409 |
| Si14 | O61 | 1.630862 |
| Si14 | O66 | 1.618872 |
| Si14 | O54 | 1.612948 |
| Si14 | O74 | 1.604751 |
| Si15 | O30 | 1.631471 |
| Si15 | O57 | 1.626328 |
| Si15 | O59 | 1.620269 |
| Si15 | O60 | 1.608088 |
| Si16 | O63 | 1.628280 |
| Si16 | O70 | 1.616752 |
| Si16 | O64 | 1.612860 |
| Si16 | O72 | 1.609754 |
| Si17 | O61 | 1.628350 |
| Si17 | O71 | 1.619736 |
| Si17 | O75 | 1.619354 |
| Si17 | O94 | 1.601301 |
| Si18 | O62 | 1.636296 |
| Si18 | O70 | 1.618855 |
| Si18 | O58 | 1.614372 |
| Si18 | O69 | 1.610313 |
| Si19 | O55 | 1.630632 |
| Si19 | O78 | 1.629911 |
| Si19 | O89 | 1.615187 |
| Si19 | O92 | 1.609106 |
| Si20 | O83 | 1.634080 |
| Si20 | O76 | 1.623977 |
| Si20 | O59 | 1.621362 |
| Si20 | O81 | 1.609807 |
| Si21 | O85 | 1.636880 |
| Si21 | O86 | 1.634981 |
| Si21 | O84 | 1.608352 |
| Si21 | O65 | 1.598845 |
| Si22 | O80 | 1.652539 |
| Si22 | O88 | 1.619320 |
| Si22 | O36 | 1.614331 |
| Si22 | O87 | 1.606863 |
| Si23 | O82 | 1.639783 |
| Si23 | O89 | 1.630371 |
| Si23 | O28 | 1.625540 |
| Si23 | O77 | 1.601760 |
| Si24 | O60 | 1.635751 |
| Si24 | O92 | 1.622697 |
| Si24 | O90 | 1.622152 |
| Si24 | O85 | 1.603629 |
| Si25 | O93 | 1.642002 |
| Si25 | O79 | 1.631644 |
| Si25 | O76 | 1.626824 |
| Si25 | O56 | 1.589753 |
| Si26 | O91 | 1.640304 |
| Si26 | O88 | 1.628262 |
| Si26 | O66 | 1.620637 |
| Si26 | O93 | 1.590445 |
| O27 | H108 | 0.980985 |
| O30 | Cd100 | 2.080046 |
| O30 | Al97 | 1.770305 |
| O31 | H109 | 0.963691 |
| O32 | H110 | 0.972543 |
| O33 | H111 | 0.970249 |
| O37 | H112 | 0.983122 |
| O38 | H113 | 0.980723 |
| O40 | H114 | 0.963521 |
| O42 | H115 | 0.961326 |
| O45 | H116 | 0.978934 |
| O46 | H117 | 0.960218 |
| O47 | H118 | 0.958265 |
| O49 | H119 | 0.969229 |
| O50 | H120 | 0.976286 |
| O52 | H121 | 0.960257 |
| O53 | H122 | 0.975212 |
| O56 | Al97 | 1.704905 |
| O62 | Co99 | 1.889174 |
| O62 | Al98 | 1.784215 |
| O65 | Al97 | 1.683439 |
| O67 | Al98 | 1.698964 |
| O73 | Al98 | 1.684404 |
| O74 | Cd100 | 2.315881 |
| O74 | Al97 | 1.754824 |
| O77 | H123 | 0.981533 |
| O78 | H124 | 0.971715 |
| O79 | H125 | 0.970244 |
| O80 | H126 | 0.957484 |
| O81 | H127 | 0.970062 |
| O82 | H128 | 0.961465 |
| O83 | H129 | 0.962918 |
| O84 | H130 | 0.963049 |
| O86 | H131 | 0.961080 |
| O87 | H132 | 0.973871 |
| O90 | H133 | 0.974904 |
| O91 | H134 | 0.963221 |
| O94 | Al98 | 1.748455 |
| O95 | H135 | 0.984052 |
| Al97 | Cd100 | 2.806392 |
| Al98 | Co99 | 2.611821 |
| Co99 | Cd100 | 2.685585 |
| Co99 | O102 | 2.010987 |
| Co99 | O101 | 1.785548 |
| Cd100 | O101 | 2.053243 |
| Cd100 | O102 | 1.959454 |
| O101 | C103 | 1.423356 |
| O102 | H105 | 0.968993 |
| C103 | H107 | 1.097805 |
| C103 | H104 | 1.096538 |
| C103 | H106 | 1.095750 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15024.22850638 | Eh |
| Nuclear Repulsion | 44893.85288991 | Eh |
| Electronic Energy | -59918.08139628 | Eh |
| One Electron Energy | -110249.84666365 | Eh |
| Two Electron Energy | 50331.76526737 | Eh |
| Potential Energy | -29879.26046054 | Eh |
| Kinetic Energy | 14855.03195416 | Eh |
| Virial Ratio | 2.01138985 | |
| Dispersion correction | -0.273684191 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.49462 | 44.47755 | -3.01707 |
| y | 60.64061 | -62.40937 | -1.76876 |
| z | 38.19268 | -36.19096 | 2.00172 |
| μ [Debye] | 10.24256 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15024.22850638 | Eh |
| Nuclear Repulsion | 44893.85288991 | Eh |
| <S^2> | 1.382 | (expected value: 0.75) |
| Dispersion correction | -0.273684191 | Eh |
Report data
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