GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_ma2o2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303791 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.644174 |
| Si1 | O46 | 1.634384 |
| Si1 | O40 | 1.607645 |
| Si1 | O73 | 1.596166 |
| Si2 | O42 | 1.633960 |
| Si2 | O58 | 1.623268 |
| Si2 | O39 | 1.619829 |
| Si2 | O49 | 1.606753 |
| Si3 | O36 | 1.623336 |
| Si3 | O35 | 1.618721 |
| Si3 | O54 | 1.618423 |
| Si3 | O37 | 1.612789 |
| Si4 | O31 | 1.639625 |
| Si4 | O43 | 1.633301 |
| Si4 | O75 | 1.618574 |
| Si4 | O41 | 1.594823 |
| Si5 | O72 | 1.629632 |
| Si5 | O51 | 1.618585 |
| Si5 | O45 | 1.616490 |
| Si5 | O29 | 1.616023 |
| Si6 | O34 | 1.625220 |
| Si6 | O35 | 1.624156 |
| Si6 | O71 | 1.617437 |
| Si6 | O95 | 1.614998 |
| Si7 | O64 | 1.632730 |
| Si7 | O32 | 1.629766 |
| Si7 | O96 | 1.611954 |
| Si7 | O44 | 1.607462 |
| Si8 | O41 | 1.640133 |
| Si8 | O33 | 1.633017 |
| Si8 | O39 | 1.630516 |
| Si8 | O67 | 1.590010 |
| Si9 | O69 | 1.639522 |
| Si9 | O44 | 1.623196 |
| Si9 | O53 | 1.620330 |
| Si9 | O48 | 1.600382 |
| Si10 | O47 | 1.653584 |
| Si10 | O43 | 1.619136 |
| Si10 | O34 | 1.614865 |
| Si10 | O50 | 1.608358 |
| Si11 | O68 | 1.630612 |
| Si11 | O51 | 1.621833 |
| Si11 | O38 | 1.617798 |
| Si11 | O28 | 1.616298 |
| Si12 | O52 | 1.638031 |
| Si12 | O96 | 1.631224 |
| Si12 | O29 | 1.624204 |
| Si12 | O27 | 1.600202 |
| Si13 | O63 | 1.637837 |
| Si13 | O55 | 1.614887 |
| Si13 | O57 | 1.611957 |
| Si13 | O68 | 1.607726 |
| Si14 | O61 | 1.629121 |
| Si14 | O66 | 1.618748 |
| Si14 | O54 | 1.606523 |
| Si14 | O74 | 1.606139 |
| Si15 | O30 | 1.632946 |
| Si15 | O57 | 1.626743 |
| Si15 | O59 | 1.618167 |
| Si15 | O60 | 1.608419 |
| Si16 | O63 | 1.632274 |
| Si16 | O64 | 1.615611 |
| Si16 | O70 | 1.614196 |
| Si16 | O72 | 1.602631 |
| Si17 | O61 | 1.627575 |
| Si17 | O75 | 1.620265 |
| Si17 | O71 | 1.615747 |
| Si17 | O94 | 1.593887 |
| Si18 | O62 | 1.635202 |
| Si18 | O70 | 1.621880 |
| Si18 | O58 | 1.615061 |
| Si18 | O69 | 1.600998 |
| Si19 | O55 | 1.633711 |
| Si19 | O78 | 1.631147 |
| Si19 | O89 | 1.614646 |
| Si19 | O92 | 1.607281 |
| Si20 | O83 | 1.636663 |
| Si20 | O76 | 1.624065 |
| Si20 | O59 | 1.621158 |
| Si20 | O81 | 1.607340 |
| Si21 | O85 | 1.639751 |
| Si21 | O86 | 1.634405 |
| Si21 | O84 | 1.607264 |
| Si21 | O65 | 1.596063 |
| Si22 | O80 | 1.651709 |
| Si22 | O88 | 1.618076 |
| Si22 | O36 | 1.613719 |
| Si22 | O87 | 1.606842 |
| Si23 | O82 | 1.639904 |
| Si23 | O89 | 1.629836 |
| Si23 | O28 | 1.625836 |
| Si23 | O77 | 1.600971 |
| Si24 | O60 | 1.634581 |
| Si24 | O92 | 1.626276 |
| Si24 | O90 | 1.622550 |
| Si24 | O85 | 1.602389 |
| Si25 | O93 | 1.642345 |
| Si25 | O79 | 1.632080 |
| Si25 | O76 | 1.626526 |
| Si25 | O56 | 1.590342 |
| Si26 | O91 | 1.638129 |
| Si26 | O88 | 1.629687 |
| Si26 | O66 | 1.620897 |
| Si26 | O93 | 1.591384 |
| O27 | H109 | 0.979021 |
| O30 | Cd100 | 2.113519 |
| O30 | Al97 | 1.774136 |
| O31 | H110 | 0.964469 |
| O32 | H111 | 0.971048 |
| O33 | H112 | 0.974907 |
| O37 | H113 | 0.978598 |
| O38 | H114 | 0.979786 |
| O40 | H115 | 0.964032 |
| O42 | H116 | 0.961248 |
| O45 | H117 | 0.977496 |
| O46 | H118 | 0.962628 |
| O47 | H119 | 0.957831 |
| O49 | H120 | 0.967239 |
| O50 | H121 | 0.975095 |
| O52 | H122 | 0.959916 |
| O53 | H123 | 0.974309 |
| O56 | Al97 | 1.709205 |
| O62 | Co99 | 1.868206 |
| O62 | Al98 | 1.782347 |
| O65 | Al97 | 1.679485 |
| O67 | Al98 | 1.716014 |
| O73 | Al98 | 1.685083 |
| O74 | Cd100 | 2.329433 |
| O74 | Al97 | 1.747081 |
| O77 | H124 | 0.981126 |
| O78 | H125 | 0.972886 |
| O79 | H126 | 0.972104 |
| O80 | H127 | 0.956417 |
| O81 | H128 | 0.968581 |
| O82 | H129 | 0.961308 |
| O83 | H130 | 0.965249 |
| O84 | H131 | 0.962382 |
| O86 | H132 | 0.960852 |
| O87 | H133 | 0.972009 |
| O90 | H134 | 0.977335 |
| O91 | H135 | 0.963289 |
| O94 | Al98 | 1.733314 |
| O95 | H136 | 0.981371 |
| Al97 | Cd100 | 2.884154 |
| Co99 | Cd100 | 2.929329 |
| Co99 | O107 | 2.164824 |
| Co99 | O108 | 1.726474 |
| Cd100 | O101 | 2.254767 |
| Cd100 | O107 | 1.956458 |
| O101 | C102 | 1.446104 |
| O101 | H104 | 0.987831 |
| C102 | H103 | 1.094492 |
| C102 | H106 | 1.094481 |
| C102 | H105 | 1.091946 |
| O107 | O108 | 1.438278 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15099.22608728 | Eh |
| Nuclear Repulsion | 45703.10219685 | Eh |
| Electronic Energy | -60802.32828413 | Eh |
| One Electron Energy | -111967.43153661 | Eh |
| Two Electron Energy | 51165.10325247 | Eh |
| Potential Energy | -30029.14415065 | Eh |
| Kinetic Energy | 14929.91806337 | Eh |
| Virial Ratio | 2.01134018 | |
| Dispersion correction | -0.279242919 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -86.62248 | 83.07856 | -3.54392 |
| y | 34.21167 | -36.16641 | -1.95474 |
| z | 45.58764 | -42.65798 | 2.92966 |
| μ [Debye] | 12.69966 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15099.22608728 | Eh |
| Nuclear Repulsion | 45703.10219685 | Eh |
| <S^2> | 3.758 | (expected value: 3.75) |
| Dispersion correction | -0.279242919 | Eh |
Report data
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