GENERAL INFO
| Title: | /Single-point FeOHOH-2H2O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500985 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H38Fe2N17O4 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N87 | 1.972303 |
| Fe1 | N59 | 1.969233 |
| Fe1 | N5 | 1.974077 |
| Fe1 | O117 | 1.880481 |
| Fe1 | N111 | 1.666959 |
| Fe1 | N31 | 1.970079 |
| Fe2 | N88 | 1.958103 |
| Fe2 | N60 | 1.957234 |
| Fe2 | N111 | 1.595353 |
| Fe2 | N32 | 1.956545 |
| Fe2 | N6 | 1.955592 |
| C3 | N5 | 1.370125 |
| C3 | C25 | 1.461439 |
| C3 | N109 | 1.317011 |
| C4 | N6 | 1.380204 |
| C4 | N110 | 1.314888 |
| C4 | C26 | 1.455383 |
| N5 | C7 | 1.367318 |
| N6 | C8 | 1.379863 |
| C7 | C9 | 1.461654 |
| C7 | N27 | 1.318934 |
| C8 | N28 | 1.315020 |
| C8 | C10 | 1.455274 |
| C9 | C11 | 1.395458 |
| C9 | C25 | 1.408921 |
| C10 | C12 | 1.396896 |
| C10 | C26 | 1.407602 |
| C11 | H13 | 1.090940 |
| C11 | C15 | 1.397620 |
| C12 | H14 | 1.090731 |
| C12 | C16 | 1.395984 |
| C15 | H17 | 1.092987 |
| C15 | C19 | 1.409390 |
| C16 | H18 | 1.092822 |
| C16 | C20 | 1.410968 |
| C19 | C21 | 1.397606 |
| C19 | H112 | 1.092995 |
| C20 | C22 | 1.395987 |
| C20 | H113 | 1.092821 |
| C21 | C25 | 1.395507 |
| C21 | H23 | 1.090948 |
| C22 | C26 | 1.396860 |
| C22 | H24 | 1.090684 |
| N27 | C29 | 1.319336 |
| N28 | C30 | 1.315074 |
| C29 | C53 | 1.462442 |
| C29 | N31 | 1.365664 |
| C30 | C54 | 1.455383 |
| C30 | N32 | 1.379582 |
| N31 | C33 | 1.369048 |
| N32 | C34 | 1.379943 |
| C33 | C35 | 1.461180 |
| C33 | N55 | 1.315380 |
| C34 | C36 | 1.455440 |
| C34 | N56 | 1.314833 |
| C35 | C53 | 1.408147 |
| C35 | C37 | 1.394706 |
| C36 | C38 | 1.396733 |
| C36 | C54 | 1.407550 |
| C37 | C41 | 1.398062 |
| C37 | H39 | 1.090852 |
| C38 | H40 | 1.090678 |
| C38 | C42 | 1.396038 |
| C41 | C45 | 1.408880 |
| C41 | H43 | 1.093001 |
| C42 | H44 | 1.092802 |
| C42 | C46 | 1.410849 |
| C45 | H47 | 1.093003 |
| C45 | C49 | 1.398113 |
| C46 | H48 | 1.092818 |
| C46 | C50 | 1.396048 |
| C49 | C53 | 1.394885 |
| C49 | H51 | 1.090968 |
| C50 | H52 | 1.090736 |
| C50 | C54 | 1.396788 |
| N55 | C57 | 1.318388 |
| N56 | C58 | 1.315052 |
| C57 | C81 | 1.460013 |
| C57 | N59 | 1.368476 |
| C58 | N60 | 1.379744 |
| C58 | C82 | 1.455332 |
| N59 | C61 | 1.369938 |
| N60 | C62 | 1.379963 |
| C61 | C63 | 1.458808 |
| C61 | N83 | 1.319506 |
| C62 | N84 | 1.315004 |
| C62 | C64 | 1.455378 |
| C63 | C81 | 1.410981 |
| C63 | C65 | 1.396357 |
| C64 | C66 | 1.396867 |
| C64 | C82 | 1.407655 |
| C65 | C69 | 1.396988 |
| C65 | H67 | 1.090949 |
| C66 | H68 | 1.090689 |
| C66 | C70 | 1.395971 |
| C69 | C73 | 1.410156 |
| C69 | H71 | 1.092878 |
| C70 | H72 | 1.092823 |
| C70 | C74 | 1.410931 |
| C73 | C77 | 1.397159 |
| C73 | H75 | 1.092842 |
| C74 | H76 | 1.092808 |
| C74 | C78 | 1.395966 |
| C77 | C81 | 1.397185 |
| C77 | H79 | 1.090943 |
| C78 | H80 | 1.090687 |
| C78 | C82 | 1.396848 |
| N83 | C85 | 1.319637 |
| N84 | C86 | 1.315055 |
| C85 | N87 | 1.370832 |
| C85 | C107 | 1.458891 |
| C86 | N88 | 1.379622 |
| C86 | C108 | 1.455499 |
| N87 | C89 | 1.369698 |
| N88 | C90 | 1.379314 |
| C89 | C91 | 1.459327 |
| C89 | N109 | 1.319611 |
| C90 | N110 | 1.315232 |
| C90 | C92 | 1.455492 |
| C91 | C107 | 1.409960 |
| C91 | C93 | 1.396278 |
| C92 | C94 | 1.396821 |
| C92 | C108 | 1.407715 |
| C93 | C97 | 1.396743 |
| C93 | H95 | 1.090909 |
| C94 | H96 | 1.090679 |
| C94 | C98 | 1.396020 |
| C97 | C101 | 1.410190 |
| C97 | H99 | 1.092957 |
| C98 | H100 | 1.092817 |
| C98 | C102 | 1.410877 |
| C101 | C103 | 1.396727 |
| C101 | H114 | 1.092968 |
| C102 | H115 | 1.092822 |
| C102 | C104 | 1.396028 |
| C103 | C107 | 1.396635 |
| C103 | H105 | 1.090987 |
| C104 | C108 | 1.396818 |
| C104 | H106 | 1.090688 |
| O116 | H118 | 0.968136 |
| O117 | H119 | 0.982637 |
| O120 | H122 | 0.962729 |
| O120 | H121 | 0.984890 |
| O123 | H125 | 0.991504 |
| O123 | H124 | 0.962919 |
Solvation input
| CPCM Dielectric | -0.08753066584251Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 1.9400 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
| O | 1.5200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6220.14554856895484 | Eh |
| Nuclear Repulsion | 19845.94307864510847 | Eh |
| Electronic Energy | -26066.01263274405210 | Eh |
| One Electron Energy | -48111.68459902596805 | Eh |
| Two Electron Energy | 22045.67196628191596 | Eh |
| Potential Energy | -12419.20658370722958 | Eh |
| Kinetic Energy | 6199.06103513827566 | Eh |
| Virial Ratio | 2.00340124307716 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.200458615 | 6.776153794 | -0.424304821 |
| y | 5.376633900 | -5.860739462 | -0.484105562 |
| z | 18.251166526 | -23.142095154 | -4.890928628 |
| μ [Debye] | 12.538969478 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6220.14554857 | Eh |
| Dispersion correction | -0.46800332 | Eh |
| Final Single Point Energy | -6220.61355189 | Eh |
| CPCM Dielectric | -0.08753067 | Eh |
| Nuclear Repulsion | 19845.94307865 | Eh |
| <S^2> | 1.504 | (expected value: 0.75) |
Report data
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