GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_o2_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303820 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2Cd2O72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.633965 |
| Si1 | O46 | 1.632228 |
| Si1 | O40 | 1.604266 |
| Si1 | O73 | 1.603529 |
| Si2 | O42 | 1.632284 |
| Si2 | O58 | 1.625980 |
| Si2 | O39 | 1.619857 |
| Si2 | O49 | 1.608403 |
| Si3 | O36 | 1.628415 |
| Si3 | O35 | 1.622112 |
| Si3 | O54 | 1.621556 |
| Si3 | O37 | 1.616155 |
| Si4 | O31 | 1.640043 |
| Si4 | O43 | 1.628563 |
| Si4 | O75 | 1.619131 |
| Si4 | O41 | 1.594720 |
| Si5 | O72 | 1.633757 |
| Si5 | O51 | 1.620475 |
| Si5 | O45 | 1.620235 |
| Si5 | O29 | 1.619778 |
| Si6 | O34 | 1.628440 |
| Si6 | O35 | 1.622187 |
| Si6 | O71 | 1.621557 |
| Si6 | O95 | 1.616184 |
| Si7 | O64 | 1.628318 |
| Si7 | O32 | 1.627063 |
| Si7 | O96 | 1.614172 |
| Si7 | O44 | 1.612950 |
| Si8 | O41 | 1.636420 |
| Si8 | O33 | 1.631460 |
| Si8 | O39 | 1.629396 |
| Si8 | O67 | 1.592678 |
| Si9 | O69 | 1.639678 |
| Si9 | O53 | 1.619513 |
| Si9 | O44 | 1.616106 |
| Si9 | O48 | 1.606551 |
| Si10 | O47 | 1.653285 |
| Si10 | O43 | 1.620953 |
| Si10 | O34 | 1.614551 |
| Si10 | O50 | 1.608199 |
| Si11 | O68 | 1.633674 |
| Si11 | O51 | 1.620502 |
| Si11 | O38 | 1.620223 |
| Si11 | O28 | 1.619821 |
| Si12 | O52 | 1.639816 |
| Si12 | O96 | 1.631751 |
| Si12 | O29 | 1.626915 |
| Si12 | O27 | 1.602012 |
| Si13 | O57 | 1.627432 |
| Si13 | O63 | 1.620295 |
| Si13 | O68 | 1.614778 |
| Si13 | O55 | 1.614697 |
| Si14 | O66 | 1.622614 |
| Si14 | O61 | 1.622534 |
| Si14 | O54 | 1.616147 |
| Si14 | O74 | 1.608965 |
| Si15 | O30 | 1.635572 |
| Si15 | O57 | 1.627151 |
| Si15 | O59 | 1.616540 |
| Si15 | O60 | 1.605770 |
| Si16 | O70 | 1.627543 |
| Si16 | O63 | 1.620237 |
| Si16 | O72 | 1.614743 |
| Si16 | O64 | 1.614676 |
| Si17 | O75 | 1.622648 |
| Si17 | O61 | 1.622522 |
| Si17 | O71 | 1.616253 |
| Si17 | O94 | 1.608913 |
| Si18 | O62 | 1.635510 |
| Si18 | O70 | 1.627273 |
| Si18 | O58 | 1.616370 |
| Si18 | O69 | 1.605775 |
| Si19 | O55 | 1.628289 |
| Si19 | O78 | 1.627068 |
| Si19 | O89 | 1.614181 |
| Si19 | O92 | 1.612939 |
| Si20 | O83 | 1.632311 |
| Si20 | O59 | 1.625934 |
| Si20 | O76 | 1.619899 |
| Si20 | O81 | 1.608397 |
| Si21 | O85 | 1.633981 |
| Si21 | O86 | 1.632221 |
| Si21 | O84 | 1.604273 |
| Si21 | O65 | 1.603545 |
| Si22 | O80 | 1.653286 |
| Si22 | O88 | 1.620922 |
| Si22 | O36 | 1.614532 |
| Si22 | O87 | 1.608160 |
| Si23 | O82 | 1.639841 |
| Si23 | O89 | 1.631777 |
| Si23 | O28 | 1.626869 |
| Si23 | O77 | 1.602009 |
| Si24 | O60 | 1.639724 |
| Si24 | O90 | 1.619534 |
| Si24 | O92 | 1.616193 |
| Si24 | O85 | 1.606548 |
| Si25 | O93 | 1.636442 |
| Si25 | O79 | 1.631452 |
| Si25 | O76 | 1.629390 |
| Si25 | O56 | 1.592646 |
| Si26 | O91 | 1.640038 |
| Si26 | O88 | 1.628555 |
| Si26 | O66 | 1.619133 |
| Si26 | O93 | 1.594679 |
| O27 | H103 | 0.984439 |
| O30 | Cd100 | 2.019939 |
| O30 | Al97 | 1.761298 |
| O31 | H104 | 0.963487 |
| O32 | H105 | 0.970106 |
| O33 | H106 | 0.970418 |
| O37 | H107 | 0.986508 |
| O38 | H108 | 0.983749 |
| O40 | H109 | 0.964290 |
| O42 | H110 | 0.960433 |
| O45 | H111 | 0.983745 |
| O46 | H112 | 0.958609 |
| O47 | H113 | 0.958478 |
| O49 | H114 | 0.969994 |
| O50 | H115 | 0.976766 |
| O52 | H116 | 0.962460 |
| O53 | H117 | 0.972361 |
| O56 | Al97 | 1.703566 |
| O62 | Cd99 | 2.019661 |
| O62 | Al98 | 1.761326 |
| O65 | Al97 | 1.690787 |
| O67 | Al98 | 1.703503 |
| O73 | Al98 | 1.690835 |
| O74 | Cd100 | 2.371566 |
| O74 | Al97 | 1.743182 |
| O77 | H118 | 0.984460 |
| O78 | H119 | 0.970090 |
| O79 | H120 | 0.970377 |
| O80 | H121 | 0.958446 |
| O81 | H122 | 0.970001 |
| O82 | H123 | 0.962476 |
| O83 | H124 | 0.960443 |
| O84 | H125 | 0.964230 |
| O86 | H126 | 0.958544 |
| O87 | H127 | 0.976721 |
| O90 | H128 | 0.972395 |
| O91 | H129 | 0.963446 |
| O94 | Cd99 | 2.373670 |
| O94 | Al98 | 1.743180 |
| O95 | H130 | 0.986540 |
| Al97 | Cd100 | 2.787036 |
| Al98 | Cd99 | 2.787614 |
| Cd99 | Cd100 | 2.899649 |
| Cd99 | O102 | 1.975784 |
| Cd99 | O101 | 1.969639 |
| Cd100 | O102 | 1.975715 |
| Cd100 | O101 | 1.969887 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13768.97766435 | Eh |
| Nuclear Repulsion | 43251.78019565 | Eh |
| Electronic Energy | -57020.75786000 | Eh |
| One Electron Energy | -105298.31573526 | Eh |
| Two Electron Energy | 48277.55787526 | Eh |
| Potential Energy | -27268.32490575 | Eh |
| Kinetic Energy | 13499.34724140 | Eh |
| Virial Ratio | 2.01997359 | |
| Dispersion correction | -0.265997109 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.87413 | 12.81319 | -3.06094 |
| y | -9.16139 | 7.65464 | -1.50675 |
| z | 41.83921 | -39.04431 | 2.79490 |
| μ [Debye] | 11.21020 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13768.97766435 | Eh |
| Nuclear Repulsion | 43251.78019565 | Eh |
| <S^2> | 2.013 | (expected value: 2) |
| Dispersion correction | -0.265997109 | Eh |
Report data
This HTML file
