GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa0_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303683 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635548 |
| Si1 | O46 | 1.634214 |
| Si1 | O40 | 1.607039 |
| Si1 | O73 | 1.598411 |
| Si2 | O42 | 1.635235 |
| Si2 | O39 | 1.625642 |
| Si2 | O58 | 1.620279 |
| Si2 | O49 | 1.609201 |
| Si3 | O36 | 1.625232 |
| Si3 | O54 | 1.624500 |
| Si3 | O35 | 1.622039 |
| Si3 | O37 | 1.616116 |
| Si4 | O31 | 1.638846 |
| Si4 | O43 | 1.628523 |
| Si4 | O75 | 1.617693 |
| Si4 | O41 | 1.590915 |
| Si5 | O72 | 1.627881 |
| Si5 | O51 | 1.620509 |
| Si5 | O45 | 1.618291 |
| Si5 | O29 | 1.617434 |
| Si6 | O34 | 1.624207 |
| Si6 | O35 | 1.621491 |
| Si6 | O71 | 1.620798 |
| Si6 | O95 | 1.614229 |
| Si7 | O32 | 1.631229 |
| Si7 | O64 | 1.630194 |
| Si7 | O96 | 1.615889 |
| Si7 | O44 | 1.610631 |
| Si8 | O41 | 1.639775 |
| Si8 | O33 | 1.630039 |
| Si8 | O39 | 1.624737 |
| Si8 | O67 | 1.592508 |
| Si9 | O69 | 1.634975 |
| Si9 | O53 | 1.623747 |
| Si9 | O44 | 1.623067 |
| Si9 | O48 | 1.606727 |
| Si10 | O47 | 1.652511 |
| Si10 | O43 | 1.619069 |
| Si10 | O34 | 1.614691 |
| Si10 | O50 | 1.606746 |
| Si11 | O68 | 1.626762 |
| Si11 | O51 | 1.620545 |
| Si11 | O38 | 1.617930 |
| Si11 | O28 | 1.617039 |
| Si12 | O52 | 1.639334 |
| Si12 | O96 | 1.630569 |
| Si12 | O29 | 1.624624 |
| Si12 | O27 | 1.601646 |
| Si13 | O63 | 1.627783 |
| Si13 | O57 | 1.618183 |
| Si13 | O55 | 1.612850 |
| Si13 | O68 | 1.608615 |
| Si14 | O61 | 1.620487 |
| Si14 | O54 | 1.616875 |
| Si14 | O66 | 1.615551 |
| Si14 | O74 | 1.610172 |
| Si15 | O30 | 1.640330 |
| Si15 | O57 | 1.617733 |
| Si15 | O59 | 1.617477 |
| Si15 | O60 | 1.608403 |
| Si16 | O63 | 1.628553 |
| Si16 | O70 | 1.617542 |
| Si16 | O64 | 1.612987 |
| Si16 | O72 | 1.609713 |
| Si17 | O61 | 1.622295 |
| Si17 | O75 | 1.614698 |
| Si17 | O71 | 1.613863 |
| Si17 | O94 | 1.609967 |
| Si18 | O62 | 1.639230 |
| Si18 | O58 | 1.618264 |
| Si18 | O70 | 1.617995 |
| Si18 | O69 | 1.610340 |
| Si19 | O78 | 1.630346 |
| Si19 | O55 | 1.630198 |
| Si19 | O89 | 1.615642 |
| Si19 | O92 | 1.609870 |
| Si20 | O83 | 1.634572 |
| Si20 | O76 | 1.625685 |
| Si20 | O59 | 1.621059 |
| Si20 | O81 | 1.609205 |
| Si21 | O85 | 1.636523 |
| Si21 | O86 | 1.634442 |
| Si21 | O84 | 1.607671 |
| Si21 | O65 | 1.600889 |
| Si22 | O80 | 1.653305 |
| Si22 | O88 | 1.619053 |
| Si22 | O36 | 1.615538 |
| Si22 | O87 | 1.606897 |
| Si23 | O82 | 1.639249 |
| Si23 | O89 | 1.630316 |
| Si23 | O28 | 1.624443 |
| Si23 | O77 | 1.601460 |
| Si24 | O60 | 1.635768 |
| Si24 | O92 | 1.622592 |
| Si24 | O90 | 1.622360 |
| Si24 | O85 | 1.605545 |
| Si25 | O93 | 1.640581 |
| Si25 | O79 | 1.630535 |
| Si25 | O76 | 1.625410 |
| Si25 | O56 | 1.591225 |
| Si26 | O91 | 1.639373 |
| Si26 | O88 | 1.628923 |
| Si26 | O66 | 1.620870 |
| Si26 | O93 | 1.589719 |
| O27 | H108 | 0.980293 |
| O30 | Zn100 | 1.936135 |
| O30 | Al97 | 1.788497 |
| O31 | H109 | 0.963003 |
| O32 | H110 | 0.974359 |
| O33 | H111 | 0.968139 |
| O37 | H112 | 0.985781 |
| O38 | H113 | 0.977619 |
| O40 | H114 | 0.962842 |
| O42 | H115 | 0.963906 |
| O45 | H116 | 0.978088 |
| O46 | H117 | 0.958128 |
| O47 | H118 | 0.957226 |
| O49 | H119 | 0.970234 |
| O50 | H120 | 0.973863 |
| O52 | H121 | 0.960506 |
| O53 | H122 | 0.978091 |
| O56 | Al97 | 1.695678 |
| O62 | Co99 | 1.932436 |
| O62 | Al98 | 1.786262 |
| O65 | Al97 | 1.679802 |
| O67 | Al98 | 1.698002 |
| O73 | Al98 | 1.677091 |
| O74 | Zn100 | 2.115665 |
| O74 | Al97 | 1.768510 |
| O77 | H123 | 0.979630 |
| O78 | H124 | 0.972278 |
| O79 | H125 | 0.969477 |
| O80 | H126 | 0.958506 |
| O81 | H127 | 0.970474 |
| O82 | H128 | 0.960149 |
| O83 | H129 | 0.963222 |
| O84 | H130 | 0.962752 |
| O86 | H131 | 0.960055 |
| O87 | H132 | 0.974436 |
| O90 | H133 | 0.975356 |
| O91 | H134 | 0.962382 |
| O94 | Co99 | 2.095109 |
| O94 | Al98 | 1.756246 |
| O95 | H135 | 0.981293 |
| Al97 | Zn100 | 2.664258 |
| Al98 | Co99 | 2.597651 |
| Co99 | Zn100 | 2.626579 |
| Co99 | O102 | 1.972960 |
| Co99 | O101 | 1.820332 |
| Zn100 | O101 | 1.877289 |
| Zn100 | O102 | 1.824460 |
| O101 | C103 | 1.424303 |
| O102 | H105 | 0.970414 |
| C103 | H104 | 1.093717 |
| C103 | H107 | 1.093644 |
| C103 | H106 | 1.092442 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16635.42852976 | Eh |
| Nuclear Repulsion | 45942.46458286 | Eh |
| Electronic Energy | -62577.89311262 | Eh |
| One Electron Energy | -114528.71071445 | Eh |
| Two Electron Energy | 51950.81760183 | Eh |
| Potential Energy | -33201.60107320 | Eh |
| Kinetic Energy | 16566.17254344 | Eh |
| Virial Ratio | 2.00418057 | |
| Dispersion correction | -0.271004511 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.27936 | 1.47536 | -2.80399 |
| y | -1.58292 | -0.26750 | -1.85043 |
| z | 4.21446 | -2.47826 | 1.73620 |
| μ [Debye] | 9.61219 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16635.42852976 | Eh |
| Nuclear Repulsion | 45942.46458286 | Eh |
| <S^2> | 1.247 | (expected value: 0.75) |
| Dispersion correction | -0.271004511 | Eh |
Report data
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