GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303685 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641157 |
| Si1 | O46 | 1.634867 |
| Si1 | O40 | 1.603872 |
| Si1 | O73 | 1.599233 |
| Si2 | O42 | 1.637289 |
| Si2 | O39 | 1.627300 |
| Si2 | O58 | 1.626737 |
| Si2 | O49 | 1.608817 |
| Si3 | O35 | 1.631375 |
| Si3 | O36 | 1.626579 |
| Si3 | O37 | 1.618787 |
| Si3 | O54 | 1.618606 |
| Si4 | O31 | 1.639948 |
| Si4 | O43 | 1.625403 |
| Si4 | O75 | 1.622811 |
| Si4 | O41 | 1.590509 |
| Si5 | O72 | 1.635344 |
| Si5 | O45 | 1.620525 |
| Si5 | O51 | 1.619857 |
| Si5 | O29 | 1.616689 |
| Si6 | O71 | 1.625229 |
| Si6 | O34 | 1.623963 |
| Si6 | O35 | 1.614074 |
| Si6 | O95 | 1.613845 |
| Si7 | O64 | 1.636103 |
| Si7 | O32 | 1.631686 |
| Si7 | O96 | 1.615800 |
| Si7 | O44 | 1.612732 |
| Si8 | O41 | 1.641167 |
| Si8 | O33 | 1.630175 |
| Si8 | O39 | 1.628305 |
| Si8 | O67 | 1.591528 |
| Si9 | O69 | 1.641258 |
| Si9 | O44 | 1.626059 |
| Si9 | O53 | 1.625967 |
| Si9 | O48 | 1.603829 |
| Si10 | O47 | 1.650716 |
| Si10 | O43 | 1.621264 |
| Si10 | O34 | 1.612179 |
| Si10 | O50 | 1.606118 |
| Si11 | O68 | 1.627754 |
| Si11 | O51 | 1.621813 |
| Si11 | O38 | 1.617595 |
| Si11 | O28 | 1.613314 |
| Si12 | O52 | 1.639339 |
| Si12 | O96 | 1.631953 |
| Si12 | O29 | 1.627063 |
| Si12 | O27 | 1.602415 |
| Si13 | O63 | 1.650664 |
| Si13 | O57 | 1.609749 |
| Si13 | O55 | 1.609476 |
| Si13 | O68 | 1.605150 |
| Si14 | O61 | 1.667533 |
| Si14 | O66 | 1.626603 |
| Si14 | O54 | 1.625700 |
| Si14 | O74 | 1.572644 |
| Si15 | O57 | 1.636113 |
| Si15 | O30 | 1.627032 |
| Si15 | O59 | 1.618803 |
| Si15 | O60 | 1.606322 |
| Si16 | O63 | 1.639986 |
| Si16 | O70 | 1.623751 |
| Si16 | O64 | 1.613332 |
| Si16 | O72 | 1.608913 |
| Si17 | O61 | 1.650390 |
| Si17 | O75 | 1.616448 |
| Si17 | O94 | 1.601581 |
| Si17 | O71 | 1.600074 |
| Si18 | O62 | 1.662838 |
| Si18 | O58 | 1.621710 |
| Si18 | O70 | 1.617308 |
| Si18 | O69 | 1.604843 |
| Si19 | O55 | 1.635807 |
| Si19 | O78 | 1.629965 |
| Si19 | O89 | 1.615723 |
| Si19 | O92 | 1.603448 |
| Si20 | O83 | 1.636589 |
| Si20 | O76 | 1.623182 |
| Si20 | O59 | 1.620153 |
| Si20 | O81 | 1.611607 |
| Si21 | O85 | 1.647495 |
| Si21 | O86 | 1.638275 |
| Si21 | O84 | 1.607979 |
| Si21 | O65 | 1.593324 |
| Si22 | O80 | 1.656677 |
| Si22 | O88 | 1.617160 |
| Si22 | O36 | 1.616172 |
| Si22 | O87 | 1.610263 |
| Si23 | O82 | 1.639417 |
| Si23 | O89 | 1.627886 |
| Si23 | O28 | 1.626131 |
| Si23 | O77 | 1.600676 |
| Si24 | O60 | 1.634844 |
| Si24 | O92 | 1.629148 |
| Si24 | O90 | 1.624219 |
| Si24 | O85 | 1.600451 |
| Si25 | O93 | 1.648587 |
| Si25 | O79 | 1.635452 |
| Si25 | O76 | 1.632607 |
| Si25 | O56 | 1.585186 |
| Si26 | O91 | 1.646445 |
| Si26 | O88 | 1.633375 |
| Si26 | O66 | 1.623800 |
| Si26 | O93 | 1.592023 |
| O27 | H101 | 0.985224 |
| O30 | Zn100 | 2.245803 |
| O30 | Al97 | 1.782682 |
| O31 | H102 | 0.963555 |
| O32 | H103 | 0.978206 |
| O33 | H104 | 0.972821 |
| O37 | H105 | 0.990323 |
| O38 | H106 | 0.978333 |
| O40 | H107 | 0.962319 |
| O42 | H108 | 0.971827 |
| O45 | H109 | 0.982926 |
| O46 | H110 | 0.960435 |
| O47 | H111 | 0.957305 |
| O49 | H112 | 0.972994 |
| O50 | H113 | 0.970701 |
| O52 | H114 | 0.962511 |
| O53 | H115 | 0.986814 |
| O56 | Al97 | 1.722178 |
| O62 | Co99 | 1.887379 |
| O62 | Al98 | 1.831586 |
| O65 | Al97 | 1.694049 |
| O67 | Al98 | 1.703529 |
| O73 | Al98 | 1.675709 |
| O74 | Al97 | 1.737184 |
| O77 | H116 | 0.979857 |
| O78 | H117 | 0.972857 |
| O79 | H118 | 0.979255 |
| O80 | H119 | 0.959114 |
| O81 | H120 | 0.970618 |
| O82 | H121 | 0.960572 |
| O83 | H122 | 0.965377 |
| O84 | H123 | 0.965291 |
| O86 | H124 | 0.962450 |
| O87 | H125 | 0.981817 |
| O90 | H126 | 0.977880 |
| O91 | H127 | 0.965825 |
| O94 | Al98 | 1.735527 |
| O95 | H128 | 0.981642 |
| Co99 | Zn100 | 2.258122 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16444.72944894 | Eh |
| Nuclear Repulsion | 43529.59397395 | Eh |
| Electronic Energy | -59974.32342289 | Eh |
| One Electron Energy | -109451.02392038 | Eh |
| Two Electron Energy | 49476.70049749 | Eh |
| Potential Energy | -32820.95673246 | Eh |
| Kinetic Energy | 16376.22728352 | Eh |
| Virial Ratio | 2.00418302 | |
| Dispersion correction | -0.255028956 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.34926 | -2.98403 | -3.33329 |
| y | -3.10593 | 2.42453 | -0.68140 |
| z | 4.67119 | -1.74245 | 2.92874 |
| μ [Debye] | 11.41057 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16444.72944894 | Eh |
| Nuclear Repulsion | 43529.59397395 | Eh |
| <S^2> | 1.111 | (expected value: 0.75) |
| Dispersion correction | -0.255028956 | Eh |
Report data
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