GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wt_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303661 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639709 |
| Si1 | O46 | 1.636554 |
| Si1 | O40 | 1.604932 |
| Si1 | O73 | 1.598913 |
| Si2 | O42 | 1.634518 |
| Si2 | O39 | 1.625817 |
| Si2 | O58 | 1.620836 |
| Si2 | O49 | 1.612197 |
| Si3 | O35 | 1.626415 |
| Si3 | O36 | 1.624353 |
| Si3 | O54 | 1.614309 |
| Si3 | O37 | 1.613533 |
| Si4 | O31 | 1.639386 |
| Si4 | O43 | 1.625511 |
| Si4 | O75 | 1.619707 |
| Si4 | O41 | 1.590900 |
| Si5 | O72 | 1.630747 |
| Si5 | O45 | 1.618056 |
| Si5 | O51 | 1.617734 |
| Si5 | O29 | 1.615090 |
| Si6 | O71 | 1.629088 |
| Si6 | O34 | 1.626145 |
| Si6 | O35 | 1.617329 |
| Si6 | O95 | 1.613938 |
| Si7 | O64 | 1.634174 |
| Si7 | O32 | 1.628658 |
| Si7 | O96 | 1.615298 |
| Si7 | O44 | 1.608233 |
| Si8 | O41 | 1.643699 |
| Si8 | O33 | 1.627905 |
| Si8 | O39 | 1.626521 |
| Si8 | O67 | 1.590520 |
| Si9 | O69 | 1.636895 |
| Si9 | O44 | 1.624674 |
| Si9 | O53 | 1.623427 |
| Si9 | O48 | 1.602622 |
| Si10 | O47 | 1.652102 |
| Si10 | O43 | 1.621090 |
| Si10 | O34 | 1.613474 |
| Si10 | O50 | 1.606421 |
| Si11 | O68 | 1.626546 |
| Si11 | O51 | 1.622926 |
| Si11 | O38 | 1.617901 |
| Si11 | O28 | 1.614238 |
| Si12 | O52 | 1.638122 |
| Si12 | O96 | 1.630143 |
| Si12 | O29 | 1.625094 |
| Si12 | O27 | 1.600804 |
| Si13 | O63 | 1.648213 |
| Si13 | O68 | 1.609410 |
| Si13 | O55 | 1.608654 |
| Si13 | O57 | 1.608206 |
| Si14 | O61 | 1.633144 |
| Si14 | O66 | 1.615328 |
| Si14 | O54 | 1.614870 |
| Si14 | O74 | 1.587953 |
| Si15 | O57 | 1.638110 |
| Si15 | O59 | 1.626152 |
| Si15 | O30 | 1.614968 |
| Si15 | O60 | 1.612865 |
| Si16 | O63 | 1.637990 |
| Si16 | O70 | 1.621178 |
| Si16 | O64 | 1.607114 |
| Si16 | O72 | 1.605505 |
| Si17 | O94 | 1.628338 |
| Si17 | O61 | 1.618272 |
| Si17 | O75 | 1.615467 |
| Si17 | O71 | 1.606958 |
| Si18 | O70 | 1.628650 |
| Si18 | O62 | 1.628082 |
| Si18 | O58 | 1.624184 |
| Si18 | O69 | 1.604386 |
| Si19 | O55 | 1.635236 |
| Si19 | O78 | 1.630364 |
| Si19 | O89 | 1.617838 |
| Si19 | O92 | 1.604555 |
| Si20 | O83 | 1.637453 |
| Si20 | O76 | 1.627093 |
| Si20 | O59 | 1.617302 |
| Si20 | O81 | 1.613948 |
| Si21 | O85 | 1.641464 |
| Si21 | O86 | 1.637658 |
| Si21 | O84 | 1.608664 |
| Si21 | O65 | 1.596587 |
| Si22 | O80 | 1.653723 |
| Si22 | O88 | 1.617607 |
| Si22 | O36 | 1.614458 |
| Si22 | O87 | 1.606447 |
| Si23 | O82 | 1.639956 |
| Si23 | O89 | 1.627700 |
| Si23 | O28 | 1.626195 |
| Si23 | O77 | 1.600998 |
| Si24 | O92 | 1.630212 |
| Si24 | O60 | 1.629923 |
| Si24 | O90 | 1.625396 |
| Si24 | O85 | 1.603387 |
| Si25 | O93 | 1.646370 |
| Si25 | O79 | 1.631885 |
| Si25 | O76 | 1.627518 |
| Si25 | O56 | 1.586487 |
| Si26 | O91 | 1.642786 |
| Si26 | O88 | 1.630590 |
| Si26 | O66 | 1.618039 |
| Si26 | O93 | 1.586835 |
| O27 | H104 | 0.979156 |
| O30 | Al97 | 1.767107 |
| O31 | H105 | 0.962840 |
| O32 | H106 | 0.973514 |
| O33 | H107 | 0.970575 |
| O37 | H108 | 0.982835 |
| O38 | H109 | 0.976934 |
| O40 | H110 | 0.964040 |
| O42 | H111 | 0.966569 |
| O45 | H112 | 0.976451 |
| O46 | H113 | 0.960766 |
| O47 | H114 | 0.958291 |
| O49 | H115 | 0.972082 |
| O50 | H116 | 0.973330 |
| O52 | H117 | 0.960197 |
| O53 | H118 | 0.977911 |
| O56 | Al97 | 1.709262 |
| O62 | Co99 | 2.095183 |
| O62 | Al98 | 1.774661 |
| O65 | Al97 | 1.694343 |
| O67 | Al98 | 1.706387 |
| O73 | Al98 | 1.678900 |
| O74 | Al97 | 1.750675 |
| O77 | H119 | 0.979781 |
| O78 | H120 | 0.973326 |
| O79 | H121 | 0.969516 |
| O80 | H122 | 0.955913 |
| O81 | H123 | 0.972708 |
| O82 | H124 | 0.960246 |
| O83 | H125 | 0.967250 |
| O84 | H126 | 0.964969 |
| O86 | H127 | 0.961552 |
| O87 | H128 | 0.971394 |
| O90 | H129 | 0.978247 |
| O91 | H130 | 0.962936 |
| O94 | Co99 | 1.973691 |
| O94 | Al98 | 1.778898 |
| O95 | H131 | 0.983384 |
| Co99 | Zn100 | 2.323402 |
| Co99 | O101 | 1.953235 |
| O101 | H103 | 1.003039 |
| O101 | H102 | 0.969033 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16521.04579350 | Eh |
| Nuclear Repulsion | 44373.79854574 | Eh |
| Electronic Energy | -60894.84433924 | Eh |
| One Electron Energy | -111242.68271052 | Eh |
| Two Electron Energy | 50347.83837128 | Eh |
| Potential Energy | -32973.53516334 | Eh |
| Kinetic Energy | 16452.48936984 | Eh |
| Virial Ratio | 2.00416693 | |
| Dispersion correction | -0.260839066 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.21084 | -6.12301 | -2.91217 |
| y | 2.99634 | -4.27477 | -1.27843 |
| z | 15.23630 | -12.61257 | 2.62373 |
| μ [Debye] | 10.47982 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16521.0457935 | Eh |
| Nuclear Repulsion | 44373.79854574 | Eh |
| <S^2> | 0.883 | (expected value: 0.75) |
| Dispersion correction | -0.260839066 | Eh |
Report data
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