GENERAL INFO
| Title: | /Single-point FeH2O2-2H2O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500983 |
| 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 | N31 | 1.975093 |
| Fe1 | N111 | 1.696468 |
| Fe1 | N5 | 1.977885 |
| Fe1 | N87 | 1.979612 |
| Fe1 | N59 | 1.976703 |
| Fe2 | N88 | 1.964920 |
| Fe2 | N111 | 1.612061 |
| Fe2 | N60 | 1.964760 |
| Fe2 | N32 | 1.962895 |
| Fe2 | N6 | 1.962966 |
| C3 | N109 | 1.318326 |
| C3 | N5 | 1.372025 |
| C3 | C25 | 1.461757 |
| C4 | C26 | 1.458140 |
| C4 | N110 | 1.317095 |
| C4 | N6 | 1.376112 |
| N5 | C7 | 1.370950 |
| N6 | C8 | 1.375912 |
| C7 | N27 | 1.318861 |
| C7 | C9 | 1.461915 |
| C8 | N28 | 1.317165 |
| C8 | C10 | 1.457950 |
| C9 | C11 | 1.395233 |
| C9 | C25 | 1.409023 |
| C10 | C12 | 1.396609 |
| C10 | C26 | 1.408273 |
| C11 | C15 | 1.397845 |
| C11 | H13 | 1.090896 |
| C12 | H14 | 1.090878 |
| C12 | C16 | 1.396548 |
| C15 | C19 | 1.409095 |
| C15 | H17 | 1.092988 |
| C16 | H18 | 1.092987 |
| C16 | C20 | 1.410491 |
| C19 | H112 | 1.092982 |
| C19 | C21 | 1.397826 |
| C20 | H113 | 1.092977 |
| C20 | C22 | 1.396548 |
| C21 | C25 | 1.395242 |
| C21 | H23 | 1.090895 |
| C22 | H24 | 1.090813 |
| C22 | C26 | 1.396548 |
| N27 | C29 | 1.320805 |
| N28 | C30 | 1.317153 |
| C29 | C53 | 1.461276 |
| C29 | N31 | 1.369189 |
| C30 | C54 | 1.457990 |
| C30 | N32 | 1.375903 |
| N31 | C33 | 1.372963 |
| N32 | C34 | 1.376125 |
| C33 | C35 | 1.460795 |
| C33 | N55 | 1.317724 |
| C34 | C36 | 1.458078 |
| C34 | N56 | 1.317056 |
| C35 | C53 | 1.409407 |
| C35 | C37 | 1.395621 |
| C36 | C38 | 1.396496 |
| C36 | C54 | 1.408223 |
| C37 | C41 | 1.397566 |
| C37 | H39 | 1.090906 |
| C38 | H40 | 1.090817 |
| C38 | C42 | 1.396556 |
| C41 | C45 | 1.409400 |
| C41 | H43 | 1.093008 |
| C42 | H44 | 1.092973 |
| C42 | C46 | 1.410440 |
| C45 | H47 | 1.092985 |
| C45 | C49 | 1.397538 |
| C46 | H48 | 1.092992 |
| C46 | C50 | 1.396577 |
| C49 | C53 | 1.395575 |
| C49 | H51 | 1.090942 |
| C50 | H52 | 1.090892 |
| C50 | C54 | 1.396562 |
| N55 | C57 | 1.320779 |
| N56 | C58 | 1.317096 |
| C57 | N59 | 1.371084 |
| C57 | C81 | 1.459512 |
| C58 | C82 | 1.458096 |
| C58 | N60 | 1.375821 |
| N59 | C61 | 1.370804 |
| N60 | C62 | 1.375909 |
| C61 | C63 | 1.457892 |
| C61 | N83 | 1.322818 |
| C62 | N84 | 1.317157 |
| C62 | C64 | 1.458202 |
| C63 | C65 | 1.396964 |
| C63 | C81 | 1.413006 |
| C64 | C66 | 1.396541 |
| C64 | C82 | 1.408269 |
| C65 | C69 | 1.396577 |
| C65 | H67 | 1.090914 |
| C66 | H68 | 1.090838 |
| C66 | C70 | 1.396558 |
| C69 | C73 | 1.410540 |
| C69 | H71 | 1.092842 |
| C70 | H72 | 1.092981 |
| C70 | C74 | 1.410431 |
| C73 | C77 | 1.396872 |
| C73 | H75 | 1.092782 |
| C74 | H76 | 1.092975 |
| C74 | C78 | 1.396557 |
| C77 | C81 | 1.398364 |
| C77 | H79 | 1.090960 |
| C78 | H80 | 1.090836 |
| C78 | C82 | 1.396547 |
| N83 | C85 | 1.320689 |
| N84 | C86 | 1.317158 |
| C85 | N87 | 1.373278 |
| C85 | C107 | 1.459705 |
| C86 | N88 | 1.375909 |
| C86 | C108 | 1.458191 |
| N87 | C89 | 1.371292 |
| N88 | C90 | 1.375838 |
| C89 | C91 | 1.459822 |
| C89 | N109 | 1.320563 |
| C90 | C92 | 1.458095 |
| C90 | N110 | 1.317144 |
| C91 | C93 | 1.396052 |
| C91 | C107 | 1.410260 |
| C92 | C94 | 1.396565 |
| C92 | C108 | 1.408279 |
| C93 | H95 | 1.090892 |
| C93 | C97 | 1.396949 |
| C94 | H96 | 1.090838 |
| C94 | C98 | 1.396558 |
| C97 | H99 | 1.092940 |
| C97 | C101 | 1.409868 |
| C98 | H100 | 1.092970 |
| C98 | C102 | 1.410433 |
| C101 | C103 | 1.396949 |
| C101 | H114 | 1.092960 |
| C102 | H115 | 1.092971 |
| C102 | C104 | 1.396549 |
| C103 | C107 | 1.396411 |
| C103 | H105 | 1.090942 |
| C104 | C108 | 1.396545 |
| C104 | H106 | 1.090844 |
| O116 | H118 | 0.967489 |
| O116 | O117 | 1.448271 |
| O117 | H119 | 1.000253 |
| O120 | H121 | 0.982143 |
| O120 | H122 | 0.965293 |
| O123 | H124 | 0.965572 |
| O123 | H125 | 0.971902 |
Solvation input
| CPCM Dielectric | -0.07543384930894Eh |
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 | -6220.15045079917672 | Eh |
| Nuclear Repulsion | 19718.03335926562067 | Eh |
| Electronic Energy | -25938.11934259342161 | Eh |
| One Electron Energy | -47859.78012882881740 | Eh |
| Two Electron Energy | 21921.66078623539579 | Eh |
| Potential Energy | -12419.19835972052533 | Eh |
| Kinetic Energy | 6199.04790892134770 | Eh |
| Virial Ratio | 2.00340415853981 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.711559201 | 7.372945481 | -0.338613721 |
| y | 5.839813535 | -5.185276826 | 0.654536709 |
| z | 19.777398471 | -19.915822342 | -0.138423871 |
| μ [Debye] | 1.905905707 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6220.1504508 | Eh |
| Dispersion correction | -0.46806347 | Eh |
| Final Single Point Energy | -6220.61851427 | Eh |
| CPCM Dielectric | -0.07543385 | Eh |
| Nuclear Repulsion | 19718.03335927 | Eh |
| <S^2> | 1.775 | (expected value: 0.75) |
Report data
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