GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_wto2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303688 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO73Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.638584 |
| Si1 | O48 | 1.634464 |
| Si1 | O73 | 1.612093 |
| Si1 | O40 | 1.602560 |
| Si2 | O42 | 1.634409 |
| Si2 | O58 | 1.623486 |
| Si2 | O39 | 1.622562 |
| Si2 | O49 | 1.611231 |
| Si3 | O36 | 1.630680 |
| Si3 | O35 | 1.621434 |
| Si3 | O37 | 1.616723 |
| Si3 | O54 | 1.614971 |
| Si4 | O31 | 1.644588 |
| Si4 | O43 | 1.628502 |
| Si4 | O75 | 1.612957 |
| Si4 | O41 | 1.598405 |
| Si5 | O72 | 1.631087 |
| Si5 | O51 | 1.620897 |
| Si5 | O45 | 1.617940 |
| Si5 | O29 | 1.615434 |
| Si6 | O34 | 1.631323 |
| Si6 | O35 | 1.622158 |
| Si6 | O95 | 1.616345 |
| Si6 | O71 | 1.614856 |
| Si7 | O64 | 1.631097 |
| Si7 | O32 | 1.626017 |
| Si7 | O96 | 1.616415 |
| Si7 | O44 | 1.607823 |
| Si8 | O33 | 1.632086 |
| Si8 | O41 | 1.631905 |
| Si8 | O39 | 1.628396 |
| Si8 | O67 | 1.596485 |
| Si9 | O69 | 1.633068 |
| Si9 | O53 | 1.621716 |
| Si9 | O44 | 1.619626 |
| Si9 | O48 | 1.607952 |
| Si10 | O47 | 1.653726 |
| Si10 | O43 | 1.620788 |
| Si10 | O34 | 1.611751 |
| Si10 | O50 | 1.609057 |
| Si11 | O68 | 1.629981 |
| Si11 | O51 | 1.619463 |
| Si11 | O38 | 1.618094 |
| Si11 | O28 | 1.617147 |
| Si12 | O52 | 1.639237 |
| Si12 | O96 | 1.629104 |
| Si12 | O29 | 1.626076 |
| Si12 | O27 | 1.600617 |
| Si13 | O63 | 1.638381 |
| Si13 | O55 | 1.617157 |
| Si13 | O57 | 1.612874 |
| Si13 | O68 | 1.607705 |
| Si14 | O66 | 1.624545 |
| Si14 | O54 | 1.619014 |
| Si14 | O61 | 1.617505 |
| Si14 | O74 | 1.602103 |
| Si15 | O57 | 1.630591 |
| Si15 | O60 | 1.618351 |
| Si15 | O30 | 1.614230 |
| Si15 | O59 | 1.614213 |
| Si16 | O63 | 1.637207 |
| Si16 | O70 | 1.618214 |
| Si16 | O64 | 1.609607 |
| Si16 | O72 | 1.609036 |
| Si17 | O75 | 1.630123 |
| Si17 | O71 | 1.618767 |
| Si17 | O61 | 1.614072 |
| Si17 | O94 | 1.596492 |
| Si18 | O70 | 1.628186 |
| Si18 | O62 | 1.621040 |
| Si18 | O58 | 1.617419 |
| Si18 | O69 | 1.612267 |
| Si19 | O55 | 1.631900 |
| Si19 | O78 | 1.629525 |
| Si19 | O89 | 1.613928 |
| Si19 | O92 | 1.609663 |
| Si20 | O83 | 1.635434 |
| Si20 | O59 | 1.620524 |
| Si20 | O76 | 1.620475 |
| Si20 | O81 | 1.611370 |
| Si21 | O85 | 1.636900 |
| Si21 | O86 | 1.629529 |
| Si21 | O84 | 1.615371 |
| Si21 | O65 | 1.608724 |
| Si22 | O80 | 1.653722 |
| Si22 | O88 | 1.620170 |
| Si22 | O36 | 1.612183 |
| Si22 | O87 | 1.609189 |
| Si23 | O82 | 1.638136 |
| Si23 | O89 | 1.632346 |
| Si23 | O28 | 1.625159 |
| Si23 | O77 | 1.601501 |
| Si24 | O60 | 1.625422 |
| Si24 | O92 | 1.623433 |
| Si24 | O90 | 1.621283 |
| Si24 | O85 | 1.613416 |
| Si25 | O93 | 1.635333 |
| Si25 | O79 | 1.633476 |
| Si25 | O76 | 1.627743 |
| Si25 | O56 | 1.591999 |
| Si26 | O91 | 1.644311 |
| Si26 | O88 | 1.629158 |
| Si26 | O66 | 1.614619 |
| Si26 | O93 | 1.595867 |
| O27 | H106 | 0.979958 |
| O30 | Al97 | 1.761054 |
| O31 | H107 | 0.966101 |
| O32 | H108 | 0.969731 |
| O33 | H109 | 0.969888 |
| O37 | H110 | 0.981416 |
| O38 | H111 | 0.979783 |
| O40 | H112 | 0.964784 |
| O42 | H113 | 0.963528 |
| O45 | H114 | 0.978581 |
| O46 | H115 | 0.969470 |
| O47 | H116 | 0.957279 |
| O49 | H117 | 0.972095 |
| O50 | H118 | 0.974316 |
| O52 | H119 | 0.960886 |
| O53 | H120 | 0.974738 |
| O56 | Al97 | 1.690373 |
| O62 | Co99 | 2.056724 |
| O62 | Al98 | 1.780213 |
| O65 | Al97 | 1.731048 |
| O67 | Al98 | 1.684812 |
| O73 | Al98 | 1.721632 |
| O74 | Al97 | 1.736769 |
| O77 | H121 | 0.982758 |
| O78 | H122 | 0.971474 |
| O79 | H123 | 0.970141 |
| O80 | H124 | 0.957209 |
| O81 | H125 | 0.970561 |
| O82 | H126 | 0.960076 |
| O83 | H127 | 0.962386 |
| O84 | H128 | 0.970306 |
| O86 | H129 | 0.964541 |
| O87 | H130 | 0.974640 |
| O90 | H131 | 0.974660 |
| O91 | H132 | 0.966676 |
| O94 | Al98 | 1.723910 |
| O95 | H133 | 0.981901 |
| Al98 | Co99 | 2.492591 |
| Co99 | O105 | 1.968824 |
| Co99 | O104 | 1.923098 |
| Sn100 | O104 | 2.348415 |
| O101 | H103 | 0.983489 |
| O101 | H102 | 0.961736 |
| O104 | O105 | 1.445523 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15106.63720265 | Eh |
| Nuclear Repulsion | 44862.18008621 | Eh |
| Electronic Energy | -59968.81728886 | Eh |
| One Electron Energy | -110317.77798030 | Eh |
| Two Electron Energy | 50348.96069144 | Eh |
| Potential Energy | -30015.08564983 | Eh |
| Kinetic Energy | 14908.44844719 | Eh |
| Virial Ratio | 2.01329372 | |
| Dispersion correction | -0.269295485 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.30575 | -69.03138 | -3.72563 |
| y | 148.55808 | -150.56568 | -2.00760 |
| z | 70.77613 | -67.57439 | 3.20174 |
| μ [Debye] | 13.48877 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15106.63720265 | Eh |
| Nuclear Repulsion | 44862.18008621 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Dispersion correction | -0.269295485 | Eh |
Report data
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