GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_rc2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303783 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639367 |
| Si1 | O46 | 1.634169 |
| Si1 | O40 | 1.602880 |
| Si1 | O73 | 1.600324 |
| Si2 | O42 | 1.635209 |
| Si2 | O58 | 1.625062 |
| Si2 | O39 | 1.623527 |
| Si2 | O49 | 1.608244 |
| Si3 | O36 | 1.628646 |
| Si3 | O35 | 1.625964 |
| Si3 | O37 | 1.616043 |
| Si3 | O54 | 1.614651 |
| Si4 | O31 | 1.640949 |
| Si4 | O43 | 1.626517 |
| Si4 | O75 | 1.614429 |
| Si4 | O41 | 1.596410 |
| Si5 | O72 | 1.632537 |
| Si5 | O45 | 1.620051 |
| Si5 | O51 | 1.619649 |
| Si5 | O29 | 1.616922 |
| Si6 | O34 | 1.629922 |
| Si6 | O71 | 1.620519 |
| Si6 | O35 | 1.618150 |
| Si6 | O95 | 1.615859 |
| Si7 | O64 | 1.631616 |
| Si7 | O32 | 1.629565 |
| Si7 | O96 | 1.614326 |
| Si7 | O44 | 1.610496 |
| Si8 | O41 | 1.632523 |
| Si8 | O39 | 1.629067 |
| Si8 | O33 | 1.629050 |
| Si8 | O67 | 1.594206 |
| Si9 | O69 | 1.637458 |
| Si9 | O53 | 1.621845 |
| Si9 | O44 | 1.621555 |
| Si9 | O48 | 1.604412 |
| Si10 | O47 | 1.652443 |
| Si10 | O43 | 1.621680 |
| Si10 | O34 | 1.612008 |
| Si10 | O50 | 1.608121 |
| Si11 | O68 | 1.628822 |
| Si11 | O51 | 1.621561 |
| Si11 | O38 | 1.618278 |
| Si11 | O28 | 1.615042 |
| Si12 | O52 | 1.638878 |
| Si12 | O96 | 1.632094 |
| Si12 | O29 | 1.626030 |
| Si12 | O27 | 1.601551 |
| Si13 | O63 | 1.641640 |
| Si13 | O55 | 1.615046 |
| Si13 | O57 | 1.610824 |
| Si13 | O68 | 1.607114 |
| Si14 | O61 | 1.627310 |
| Si14 | O66 | 1.624677 |
| Si14 | O54 | 1.619239 |
| Si14 | O74 | 1.589053 |
| Si15 | O57 | 1.631793 |
| Si15 | O30 | 1.619466 |
| Si15 | O59 | 1.616582 |
| Si15 | O60 | 1.610349 |
| Si16 | O63 | 1.630357 |
| Si16 | O70 | 1.622192 |
| Si16 | O64 | 1.614731 |
| Si16 | O72 | 1.608621 |
| Si17 | O75 | 1.622705 |
| Si17 | O71 | 1.612612 |
| Si17 | O61 | 1.608302 |
| Si17 | O94 | 1.606833 |
| Si18 | O62 | 1.643170 |
| Si18 | O70 | 1.619817 |
| Si18 | O58 | 1.613747 |
| Si18 | O69 | 1.607771 |
| Si19 | O55 | 1.634705 |
| Si19 | O78 | 1.631163 |
| Si19 | O89 | 1.614232 |
| Si19 | O92 | 1.605599 |
| Si20 | O83 | 1.635515 |
| Si20 | O59 | 1.621591 |
| Si20 | O76 | 1.620833 |
| Si20 | O81 | 1.611058 |
| Si21 | O85 | 1.646576 |
| Si21 | O86 | 1.634137 |
| Si21 | O84 | 1.609678 |
| Si21 | O65 | 1.594058 |
| Si22 | O80 | 1.655301 |
| Si22 | O88 | 1.618483 |
| Si22 | O36 | 1.613781 |
| Si22 | O87 | 1.609085 |
| Si23 | O82 | 1.639274 |
| Si23 | O89 | 1.630375 |
| Si23 | O28 | 1.625630 |
| Si23 | O77 | 1.600463 |
| Si24 | O60 | 1.633083 |
| Si24 | O92 | 1.628937 |
| Si24 | O90 | 1.622713 |
| Si24 | O85 | 1.602920 |
| Si25 | O93 | 1.642106 |
| Si25 | O79 | 1.632445 |
| Si25 | O76 | 1.631840 |
| Si25 | O56 | 1.587557 |
| Si26 | O91 | 1.644297 |
| Si26 | O88 | 1.631243 |
| Si26 | O66 | 1.615257 |
| Si26 | O93 | 1.593889 |
| O27 | H107 | 0.983278 |
| O30 | Cd100 | 2.326554 |
| O30 | Al97 | 1.767266 |
| O31 | H108 | 0.963526 |
| O32 | H109 | 0.973084 |
| O33 | H110 | 0.969037 |
| O37 | H111 | 0.983578 |
| O38 | H112 | 0.980144 |
| O40 | H113 | 0.964136 |
| O42 | H114 | 0.966188 |
| O45 | H115 | 0.982527 |
| O46 | H116 | 0.958891 |
| O47 | H117 | 0.957567 |
| O49 | H118 | 0.970314 |
| O50 | H119 | 0.973696 |
| O52 | H120 | 0.961619 |
| O53 | H121 | 0.977875 |
| O56 | Al97 | 1.712208 |
| O62 | Co99 | 1.891197 |
| O62 | Al98 | 1.817990 |
| O65 | Al97 | 1.695733 |
| O67 | Al98 | 1.688511 |
| O73 | Al98 | 1.685022 |
| O74 | Al97 | 1.730709 |
| O77 | H122 | 0.980667 |
| O78 | H123 | 0.972036 |
| O79 | H124 | 0.972030 |
| O80 | H125 | 0.957532 |
| O81 | H126 | 0.969560 |
| O82 | H127 | 0.960711 |
| O83 | H128 | 0.963590 |
| O84 | H129 | 0.965431 |
| O86 | H130 | 0.959959 |
| O87 | H131 | 0.975781 |
| O90 | H132 | 0.976133 |
| O91 | H133 | 0.965078 |
| O94 | Al98 | 1.735814 |
| O95 | H134 | 0.983373 |
| Al98 | Co99 | 2.554062 |
| Co99 | Cd100 | 2.415112 |
| Co99 | O101 | 1.576061 |
| Cd100 | O101 | 2.207139 |
| C102 | H104 | 1.099801 |
| C102 | H103 | 1.094538 |
| C102 | H105 | 1.088197 |
| C102 | H106 | 1.085104 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14949.10742601 | Eh |
| Nuclear Repulsion | 44023.46566511 | Eh |
| Electronic Energy | -58972.57309112 | Eh |
| One Electron Energy | -108406.25648287 | Eh |
| Two Electron Energy | 49433.68339175 | Eh |
| Potential Energy | -29729.11523800 | Eh |
| Kinetic Energy | 14780.00781199 | Eh |
| Virial Ratio | 2.01144110 | |
| Dispersion correction | -0.269893152 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.62770 | -12.31668 | -3.68897 |
| y | 52.80617 | -54.23058 | -1.42441 |
| z | 24.08046 | -20.77573 | 3.30473 |
| μ [Debye] | 13.09920 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14949.10742601 | Eh |
| Nuclear Repulsion | 44023.46566511 | Eh |
| <S^2> | 3.779 | (expected value: 3.75) |
| Dispersion correction | -0.269893152 | Eh |
Report data
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