GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_fa2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303800 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639900 |
| Si1 | O46 | 1.635096 |
| Si1 | O40 | 1.610278 |
| Si1 | O73 | 1.598257 |
| Si2 | O42 | 1.632680 |
| Si2 | O39 | 1.622678 |
| Si2 | O58 | 1.621362 |
| Si2 | O49 | 1.609041 |
| Si3 | O36 | 1.622943 |
| Si3 | O35 | 1.620592 |
| Si3 | O54 | 1.615076 |
| Si3 | O37 | 1.611900 |
| Si4 | O31 | 1.642523 |
| Si4 | O43 | 1.628612 |
| Si4 | O75 | 1.622578 |
| Si4 | O41 | 1.592750 |
| Si5 | O72 | 1.625957 |
| Si5 | O51 | 1.618168 |
| Si5 | O29 | 1.615857 |
| Si5 | O45 | 1.615580 |
| Si6 | O34 | 1.626184 |
| Si6 | O35 | 1.622175 |
| Si6 | O71 | 1.617267 |
| Si6 | O95 | 1.615071 |
| Si7 | O32 | 1.629527 |
| Si7 | O64 | 1.629224 |
| Si7 | O96 | 1.614717 |
| Si7 | O44 | 1.609334 |
| Si8 | O41 | 1.644455 |
| Si8 | O33 | 1.632442 |
| Si8 | O39 | 1.629939 |
| Si8 | O67 | 1.588646 |
| Si9 | O69 | 1.640389 |
| Si9 | O53 | 1.621597 |
| Si9 | O44 | 1.620305 |
| Si9 | O48 | 1.602611 |
| Si10 | O47 | 1.652600 |
| Si10 | O43 | 1.619636 |
| Si10 | O34 | 1.613967 |
| Si10 | O50 | 1.607739 |
| Si11 | O68 | 1.627286 |
| Si11 | O51 | 1.621837 |
| Si11 | O38 | 1.617326 |
| Si11 | O28 | 1.616427 |
| Si12 | O52 | 1.637895 |
| Si12 | O96 | 1.630787 |
| Si12 | O29 | 1.623308 |
| Si12 | O27 | 1.600513 |
| Si13 | O63 | 1.630195 |
| Si13 | O55 | 1.614169 |
| Si13 | O57 | 1.614055 |
| Si13 | O68 | 1.609569 |
| Si14 | O61 | 1.629190 |
| Si14 | O66 | 1.620168 |
| Si14 | O54 | 1.608687 |
| Si14 | O74 | 1.599014 |
| Si15 | O57 | 1.628721 |
| Si15 | O30 | 1.627741 |
| Si15 | O59 | 1.622057 |
| Si15 | O60 | 1.611778 |
| Si16 | O63 | 1.626006 |
| Si16 | O70 | 1.619166 |
| Si16 | O64 | 1.612343 |
| Si16 | O72 | 1.604487 |
| Si17 | O75 | 1.625372 |
| Si17 | O61 | 1.624210 |
| Si17 | O71 | 1.614883 |
| Si17 | O94 | 1.591131 |
| Si18 | O62 | 1.641511 |
| Si18 | O70 | 1.619312 |
| Si18 | O58 | 1.616400 |
| Si18 | O69 | 1.601654 |
| Si19 | O55 | 1.631318 |
| Si19 | O78 | 1.630849 |
| Si19 | O89 | 1.616573 |
| Si19 | O92 | 1.607809 |
| Si20 | O83 | 1.636376 |
| Si20 | O76 | 1.626070 |
| Si20 | O59 | 1.620160 |
| Si20 | O81 | 1.610318 |
| Si21 | O85 | 1.637783 |
| Si21 | O86 | 1.636145 |
| Si21 | O84 | 1.608266 |
| Si21 | O65 | 1.597601 |
| Si22 | O80 | 1.651879 |
| Si22 | O88 | 1.617856 |
| Si22 | O36 | 1.613456 |
| Si22 | O87 | 1.606228 |
| Si23 | O82 | 1.639947 |
| Si23 | O89 | 1.629042 |
| Si23 | O28 | 1.625142 |
| Si23 | O77 | 1.601303 |
| Si24 | O60 | 1.632648 |
| Si24 | O92 | 1.625969 |
| Si24 | O90 | 1.623653 |
| Si24 | O85 | 1.603864 |
| Si25 | O93 | 1.645207 |
| Si25 | O79 | 1.632818 |
| Si25 | O76 | 1.625982 |
| Si25 | O56 | 1.588543 |
| Si26 | O91 | 1.641167 |
| Si26 | O88 | 1.628419 |
| Si26 | O66 | 1.623210 |
| Si26 | O93 | 1.588681 |
| O27 | H109 | 0.977188 |
| O30 | Cd100 | 2.144735 |
| O30 | Al97 | 1.768475 |
| O31 | H110 | 0.964356 |
| O32 | H111 | 0.971248 |
| O33 | H112 | 0.974837 |
| O37 | H113 | 0.976209 |
| O38 | H114 | 0.976579 |
| O40 | H115 | 0.963839 |
| O42 | H116 | 0.961011 |
| O45 | H117 | 0.973545 |
| O46 | H118 | 0.962886 |
| O47 | H119 | 0.956967 |
| O49 | H120 | 0.969332 |
| O50 | H121 | 0.974174 |
| O52 | H122 | 0.958734 |
| O53 | H123 | 0.973733 |
| O56 | Al97 | 1.704799 |
| O62 | Co99 | 1.854345 |
| O62 | Al98 | 1.777902 |
| O65 | Al97 | 1.684842 |
| O67 | Al98 | 1.716201 |
| O73 | Al98 | 1.688264 |
| O74 | Cd100 | 2.318736 |
| O74 | Al97 | 1.753084 |
| O77 | H124 | 0.979570 |
| O78 | H125 | 0.972498 |
| O79 | H126 | 0.971477 |
| O80 | H127 | 0.955230 |
| O81 | H128 | 0.971103 |
| O82 | H129 | 0.960464 |
| O83 | H130 | 0.965261 |
| O84 | H131 | 0.962901 |
| O86 | H132 | 0.961130 |
| O87 | H133 | 0.970708 |
| O90 | H134 | 0.977051 |
| O91 | H135 | 0.963073 |
| O94 | Al98 | 1.740170 |
| O95 | H136 | 0.980170 |
| Al97 | Cd100 | 2.813809 |
| Co99 | Cd100 | 2.628024 |
| Co99 | O108 | 1.834302 |
| Co99 | O107 | 1.829336 |
| Cd100 | O101 | 2.306494 |
| Cd100 | O108 | 2.101469 |
| Cd100 | O107 | 2.080806 |
| O101 | C102 | 1.206051 |
| C102 | H105 | 1.104493 |
| C102 | H103 | 1.104205 |
| H104 | O107 | 0.974788 |
| H106 | O108 | 0.962329 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15099.31327867 | Eh |
| Nuclear Repulsion | 45620.26201615 | Eh |
| Electronic Energy | -60719.57529482 | Eh |
| One Electron Energy | -111803.38005686 | Eh |
| Two Electron Energy | 51083.80476204 | Eh |
| Potential Energy | -30029.31330433 | Eh |
| Kinetic Energy | 14930.00002566 | Eh |
| Virial Ratio | 2.01134047 | |
| Dispersion correction | -0.277766382 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.73643 | 28.24764 | -3.48879 |
| y | 63.57179 | -64.82233 | -1.25053 |
| z | 49.65580 | -47.81017 | 1.84563 |
| μ [Debye] | 10.52373 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15099.31327867 | Eh |
| Nuclear Repulsion | 45620.26201615 | Eh |
| <S^2> | 1.428 | (expected value: 0.75) |
| Dispersion correction | -0.277766382 | Eh |
Report data
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