GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_ma2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303696 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641422 |
| Si1 | O46 | 1.630931 |
| Si1 | O40 | 1.620468 |
| Si1 | O73 | 1.592440 |
| Si2 | O42 | 1.637218 |
| Si2 | O39 | 1.622079 |
| Si2 | O58 | 1.621417 |
| Si2 | O49 | 1.611080 |
| Si3 | O36 | 1.628308 |
| Si3 | O35 | 1.622185 |
| Si3 | O37 | 1.620267 |
| Si3 | O54 | 1.616339 |
| Si4 | O31 | 1.646327 |
| Si4 | O43 | 1.631223 |
| Si4 | O75 | 1.616066 |
| Si4 | O41 | 1.592869 |
| Si5 | O72 | 1.628119 |
| Si5 | O51 | 1.621154 |
| Si5 | O45 | 1.620118 |
| Si5 | O29 | 1.615943 |
| Si6 | O34 | 1.628212 |
| Si6 | O35 | 1.622368 |
| Si6 | O95 | 1.620395 |
| Si6 | O71 | 1.614106 |
| Si7 | O64 | 1.632819 |
| Si7 | O32 | 1.632633 |
| Si7 | O96 | 1.617666 |
| Si7 | O44 | 1.608584 |
| Si8 | O41 | 1.644032 |
| Si8 | O33 | 1.634604 |
| Si8 | O39 | 1.633148 |
| Si8 | O67 | 1.588681 |
| Si9 | O69 | 1.632238 |
| Si9 | O44 | 1.625857 |
| Si9 | O53 | 1.624933 |
| Si9 | O48 | 1.607783 |
| Si10 | O47 | 1.654908 |
| Si10 | O43 | 1.617899 |
| Si10 | O34 | 1.613304 |
| Si10 | O50 | 1.609837 |
| Si11 | O68 | 1.631116 |
| Si11 | O38 | 1.621103 |
| Si11 | O51 | 1.620541 |
| Si11 | O28 | 1.616857 |
| Si12 | O52 | 1.639923 |
| Si12 | O96 | 1.631191 |
| Si12 | O29 | 1.625746 |
| Si12 | O27 | 1.602664 |
| Si13 | O63 | 1.643693 |
| Si13 | O55 | 1.613486 |
| Si13 | O57 | 1.610113 |
| Si13 | O68 | 1.608586 |
| Si14 | O61 | 1.634992 |
| Si14 | O66 | 1.620624 |
| Si14 | O54 | 1.616798 |
| Si14 | O74 | 1.587128 |
| Si15 | O57 | 1.630387 |
| Si15 | O30 | 1.626853 |
| Si15 | O59 | 1.620630 |
| Si15 | O60 | 1.607483 |
| Si16 | O63 | 1.647155 |
| Si16 | O64 | 1.612821 |
| Si16 | O70 | 1.610674 |
| Si16 | O72 | 1.608502 |
| Si17 | O61 | 1.636119 |
| Si17 | O75 | 1.620601 |
| Si17 | O71 | 1.617332 |
| Si17 | O94 | 1.578135 |
| Si18 | O62 | 1.633974 |
| Si18 | O70 | 1.628419 |
| Si18 | O58 | 1.616229 |
| Si18 | O69 | 1.612962 |
| Si19 | O55 | 1.634429 |
| Si19 | O78 | 1.634119 |
| Si19 | O89 | 1.615620 |
| Si19 | O92 | 1.606753 |
| Si20 | O83 | 1.637565 |
| Si20 | O76 | 1.624511 |
| Si20 | O59 | 1.619455 |
| Si20 | O81 | 1.612283 |
| Si21 | O85 | 1.642376 |
| Si21 | O86 | 1.636132 |
| Si21 | O84 | 1.612459 |
| Si21 | O65 | 1.593471 |
| Si22 | O80 | 1.655268 |
| Si22 | O88 | 1.617819 |
| Si22 | O36 | 1.613107 |
| Si22 | O87 | 1.609691 |
| Si23 | O82 | 1.640180 |
| Si23 | O89 | 1.630603 |
| Si23 | O28 | 1.625643 |
| Si23 | O77 | 1.602734 |
| Si24 | O60 | 1.629150 |
| Si24 | O92 | 1.628622 |
| Si24 | O90 | 1.625554 |
| Si24 | O85 | 1.603988 |
| Si25 | O93 | 1.642704 |
| Si25 | O79 | 1.633532 |
| Si25 | O76 | 1.630472 |
| Si25 | O56 | 1.588867 |
| Si26 | O91 | 1.645016 |
| Si26 | O88 | 1.630621 |
| Si26 | O66 | 1.615961 |
| Si26 | O93 | 1.593076 |
| O27 | H107 | 0.984582 |
| O30 | Al97 | 1.794424 |
| O31 | H108 | 0.967016 |
| O32 | H109 | 0.974258 |
| O33 | H110 | 0.976282 |
| O37 | H111 | 0.985752 |
| O38 | H112 | 0.982686 |
| O40 | H113 | 0.967501 |
| O42 | H114 | 0.966915 |
| O45 | H115 | 0.980945 |
| O46 | H116 | 0.958964 |
| O47 | H117 | 0.957857 |
| O49 | H118 | 0.970826 |
| O50 | H119 | 0.976146 |
| O52 | H120 | 0.961032 |
| O53 | H121 | 0.979536 |
| O56 | Al97 | 1.713110 |
| O62 | Co99 | 1.952588 |
| O62 | Al98 | 1.805608 |
| O65 | Al97 | 1.692741 |
| O67 | Al98 | 1.722069 |
| O73 | Al98 | 1.706846 |
| O74 | Al97 | 1.737203 |
| O77 | H122 | 0.984770 |
| O78 | H123 | 0.974360 |
| O79 | H124 | 0.973896 |
| O80 | H125 | 0.958520 |
| O81 | H126 | 0.972172 |
| O82 | H127 | 0.961940 |
| O83 | H128 | 0.966463 |
| O84 | H129 | 0.965669 |
| O86 | H130 | 0.962052 |
| O87 | H131 | 0.976313 |
| O90 | H132 | 0.980972 |
| O91 | H133 | 0.965585 |
| O94 | Al98 | 1.722945 |
| O95 | H134 | 0.985366 |
| Al98 | Co99 | 2.631550 |
| Co99 | Sn100 | 2.844264 |
| Co99 | O101 | 1.842917 |
| O101 | C102 | 1.430382 |
| O101 | H104 | 0.979087 |
| C102 | H105 | 1.115396 |
| C102 | H106 | 1.111118 |
| C102 | H103 | 1.094958 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14995.66979499 | Eh |
| Nuclear Repulsion | 44190.26720348 | Eh |
| Electronic Energy | -59185.93699847 | Eh |
| One Electron Energy | -108824.38918208 | Eh |
| Two Electron Energy | 49638.45218361 | Eh |
| Potential Energy | -29793.41635845 | Eh |
| Kinetic Energy | 14797.74656346 | Eh |
| Virial Ratio | 2.01337523 | |
| Dispersion correction | -0.272118966 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.12966 | 1.32531 | -5.80434 |
| y | 7.43729 | -8.48934 | -1.05205 |
| z | 14.29233 | -11.68885 | 2.60348 |
| μ [Debye] | 16.38925 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14995.66979499 | Eh |
| Nuclear Repulsion | 44190.26720348 | Eh |
| <S^2> | 1.195 | (expected value: 0.75) |
| Dispersion correction | -0.272118966 | Eh |
Report data
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