GENERAL INFO
| Title: | /Frequency FeOOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501020 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H33Fe2N17O2 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N5 | 1.951835 |
| Fe1 | N31 | 1.945372 |
| Fe1 | N111 | 1.602299 |
| Fe1 | N59 | 1.945837 |
| Fe1 | O117 | 1.925264 |
| Fe1 | N87 | 1.950729 |
| Fe2 | N60 | 1.938726 |
| Fe2 | N88 | 1.937079 |
| Fe2 | N111 | 1.634528 |
| Fe2 | N6 | 1.937920 |
| Fe2 | N32 | 1.936759 |
| C3 | N5 | 1.363012 |
| C3 | C25 | 1.459239 |
| C3 | N109 | 1.313000 |
| C4 | N110 | 1.313537 |
| C4 | C26 | 1.456186 |
| C4 | N6 | 1.366413 |
| N5 | C7 | 1.353534 |
| N6 | C8 | 1.363635 |
| C7 | N27 | 1.319511 |
| C7 | C9 | 1.460850 |
| C8 | N28 | 1.315226 |
| C8 | C10 | 1.456572 |
| C9 | C11 | 1.385596 |
| C9 | C25 | 1.390682 |
| C10 | C12 | 1.387444 |
| C10 | C26 | 1.389367 |
| C11 | H13 | 1.081985 |
| C11 | C15 | 1.387397 |
| C12 | H14 | 1.081857 |
| C12 | C16 | 1.385360 |
| C15 | C19 | 1.399161 |
| C15 | H17 | 1.082633 |
| C16 | H18 | 1.082522 |
| C16 | C20 | 1.401401 |
| C19 | H112 | 1.082668 |
| C19 | C21 | 1.387359 |
| C20 | H113 | 1.082535 |
| C20 | C22 | 1.385276 |
| C21 | C25 | 1.385787 |
| C21 | H23 | 1.081950 |
| C22 | H24 | 1.081776 |
| C22 | C26 | 1.387532 |
| N27 | C29 | 1.315892 |
| N28 | C30 | 1.314825 |
| C29 | C53 | 1.460692 |
| C29 | N31 | 1.357568 |
| C30 | C54 | 1.455571 |
| C30 | N32 | 1.365784 |
| N31 | C33 | 1.357704 |
| N32 | C34 | 1.365402 |
| C33 | N55 | 1.313973 |
| C33 | C35 | 1.461045 |
| C34 | N56 | 1.314700 |
| C34 | C36 | 1.455824 |
| C35 | C53 | 1.390126 |
| C35 | C37 | 1.385257 |
| C36 | C38 | 1.387732 |
| C36 | C54 | 1.389527 |
| C37 | C41 | 1.387619 |
| C37 | H39 | 1.081983 |
| C38 | H40 | 1.081863 |
| C38 | C42 | 1.385135 |
| C41 | C45 | 1.398966 |
| C41 | H43 | 1.082654 |
| C42 | H44 | 1.082521 |
| C42 | C46 | 1.401603 |
| C45 | H47 | 1.082632 |
| C45 | C49 | 1.387542 |
| C46 | C50 | 1.385051 |
| C46 | H48 | 1.082532 |
| C49 | H51 | 1.081936 |
| C49 | C53 | 1.385333 |
| C50 | C54 | 1.387788 |
| C50 | H52 | 1.081787 |
| N55 | C57 | 1.319319 |
| N56 | C58 | 1.315006 |
| C57 | C81 | 1.457856 |
| C57 | N59 | 1.356152 |
| C58 | N60 | 1.366056 |
| C58 | C82 | 1.455008 |
| N59 | C61 | 1.358771 |
| N60 | C62 | 1.363649 |
| C61 | C63 | 1.458564 |
| C61 | N83 | 1.317029 |
| C62 | C64 | 1.455408 |
| C62 | N84 | 1.316438 |
| C63 | C65 | 1.386852 |
| C63 | C81 | 1.391890 |
| C64 | C66 | 1.387929 |
| C64 | C82 | 1.389930 |
| C65 | C69 | 1.386383 |
| C65 | H67 | 1.082072 |
| C66 | H68 | 1.081870 |
| C66 | C70 | 1.384956 |
| C69 | H71 | 1.082681 |
| C69 | C73 | 1.400336 |
| C70 | H72 | 1.082531 |
| C70 | C74 | 1.401807 |
| C73 | C77 | 1.386347 |
| C73 | H75 | 1.082678 |
| C74 | C78 | 1.384850 |
| C74 | H76 | 1.082545 |
| C77 | C81 | 1.386855 |
| C77 | H79 | 1.081977 |
| C78 | H80 | 1.081812 |
| C78 | C82 | 1.387992 |
| N83 | C85 | 1.316964 |
| N84 | C86 | 1.313196 |
| C85 | N87 | 1.362458 |
| C85 | C107 | 1.456731 |
| C86 | C108 | 1.455412 |
| C86 | N88 | 1.368119 |
| N87 | C89 | 1.353431 |
| N88 | C90 | 1.363206 |
| C89 | C91 | 1.457640 |
| C89 | N109 | 1.321862 |
| C90 | N110 | 1.316501 |
| C90 | C92 | 1.455863 |
| C91 | C107 | 1.391895 |
| C91 | C93 | 1.386891 |
| C92 | C94 | 1.387747 |
| C92 | C108 | 1.389560 |
| C93 | C97 | 1.386195 |
| C93 | H95 | 1.082052 |
| C94 | C98 | 1.385109 |
| C94 | H96 | 1.081850 |
| C97 | H99 | 1.082672 |
| C97 | C101 | 1.400444 |
| C98 | H100 | 1.082506 |
| C98 | C102 | 1.401628 |
| C101 | C103 | 1.386187 |
| C101 | H114 | 1.082693 |
| C102 | H115 | 1.082543 |
| C102 | C104 | 1.385044 |
| C103 | H105 | 1.082014 |
| C103 | C107 | 1.387136 |
| C104 | H106 | 1.081798 |
| C104 | C108 | 1.387816 |
| O116 | H118 | 0.964802 |
| O116 | O117 | 1.437229 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6063.96180997190368 | Eh |
| Nuclear Repulsion | 18859.88741453771945 | Eh |
| Electronic Energy | -24923.84918106539044 | Eh |
| One Electron Energy | -45925.59499326399236 | Eh |
| Two Electron Energy | 21001.74581219860193 | Eh |
| Potential Energy | -12096.45129016253850 | Eh |
| Kinetic Energy | 6032.48948019063573 | Eh |
| Virial Ratio | 2.00521713794688 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.637035280 | 0.374083000 | -0.262952279 |
| y | 0.796075662 | -0.703613295 | 0.092462368 |
| z | 1.445944741 | -3.010837118 | -1.564892377 |
| μ [Debye] | 4.040244764 |
Broken symmetry magnetic coupling analysis
| Field | Value | Units |
|---|---|---|
| Broken symmetry S(High-Spin) | 1.0 | |
| S**2(High-Spin) | 2.1537 | |
| S**2(BrokenSym) | 0.7154 | |
| E(High-spin) | -6063.961810 | Eh |
| E(BrokenSym) | -6063.990800 | Eh |
| E(High-Spin)-E(BrokenSym) | 6362.060 | cm-1 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6063.96180997 | Eh |
| Dispersion correction | -0.4486686 | Eh |
| Final Single Point Energy | -6064.43946894 | Eh |
| Nuclear Repulsion | 18859.88741454 | Eh |
| <S^2> | 0.715 | (expected value: 0) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N5 | 1.951835 |
| Fe1 | N31 | 1.945372 |
| Fe1 | N111 | 1.602299 |
| Fe1 | N59 | 1.945837 |
| Fe1 | O117 | 1.925264 |
| Fe1 | N87 | 1.950729 |
| Fe2 | N60 | 1.938726 |
| Fe2 | N88 | 1.937079 |
| Fe2 | N111 | 1.634528 |
| Fe2 | N6 | 1.937920 |
| Fe2 | N32 | 1.936759 |
| C3 | N5 | 1.363012 |
| C3 | C25 | 1.459239 |
| C3 | N109 | 1.313000 |
| C4 | N110 | 1.313537 |
| C4 | C26 | 1.456186 |
| C4 | N6 | 1.366413 |
| N5 | C7 | 1.353534 |
| N6 | C8 | 1.363635 |
| C7 | N27 | 1.319511 |
| C7 | C9 | 1.460850 |
| C8 | N28 | 1.315226 |
| C8 | C10 | 1.456572 |
| C9 | C11 | 1.385596 |
| C9 | C25 | 1.390682 |
| C10 | C12 | 1.387444 |
| C10 | C26 | 1.389367 |
| C11 | H13 | 1.081985 |
| C11 | C15 | 1.387397 |
| C12 | H14 | 1.081857 |
| C12 | C16 | 1.385360 |
| C15 | C19 | 1.399161 |
| C15 | H17 | 1.082633 |
| C16 | H18 | 1.082522 |
| C16 | C20 | 1.401401 |
| C19 | H112 | 1.082668 |
| C19 | C21 | 1.387359 |
| C20 | H113 | 1.082535 |
| C20 | C22 | 1.385276 |
| C21 | C25 | 1.385787 |
| C21 | H23 | 1.081950 |
| C22 | H24 | 1.081776 |
| C22 | C26 | 1.387532 |
| N27 | C29 | 1.315892 |
| N28 | C30 | 1.314825 |
| C29 | C53 | 1.460692 |
| C29 | N31 | 1.357568 |
| C30 | C54 | 1.455571 |
| C30 | N32 | 1.365784 |
| N31 | C33 | 1.357704 |
| N32 | C34 | 1.365402 |
| C33 | N55 | 1.313973 |
| C33 | C35 | 1.461045 |
| C34 | N56 | 1.314700 |
| C34 | C36 | 1.455824 |
| C35 | C53 | 1.390126 |
| C35 | C37 | 1.385257 |
| C36 | C38 | 1.387732 |
| C36 | C54 | 1.389527 |
| C37 | C41 | 1.387619 |
| C37 | H39 | 1.081983 |
| C38 | H40 | 1.081863 |
| C38 | C42 | 1.385135 |
| C41 | C45 | 1.398966 |
| C41 | H43 | 1.082654 |
| C42 | H44 | 1.082521 |
| C42 | C46 | 1.401603 |
| C45 | H47 | 1.082632 |
| C45 | C49 | 1.387542 |
| C46 | C50 | 1.385051 |
| C46 | H48 | 1.082532 |
| C49 | H51 | 1.081936 |
| C49 | C53 | 1.385333 |
| C50 | C54 | 1.387788 |
| C50 | H52 | 1.081787 |
| N55 | C57 | 1.319319 |
| N56 | C58 | 1.315006 |
| C57 | C81 | 1.457856 |
| C57 | N59 | 1.356152 |
| C58 | N60 | 1.366056 |
| C58 | C82 | 1.455008 |
| N59 | C61 | 1.358771 |
| N60 | C62 | 1.363649 |
| C61 | C63 | 1.458564 |
| C61 | N83 | 1.317029 |
| C62 | C64 | 1.455408 |
| C62 | N84 | 1.316438 |
| C63 | C65 | 1.386852 |
| C63 | C81 | 1.391890 |
| C64 | C66 | 1.387929 |
| C64 | C82 | 1.389930 |
| C65 | C69 | 1.386383 |
| C65 | H67 | 1.082072 |
| C66 | H68 | 1.081870 |
| C66 | C70 | 1.384956 |
| C69 | H71 | 1.082681 |
| C69 | C73 | 1.400336 |
| C70 | H72 | 1.082531 |
| C70 | C74 | 1.401807 |
| C73 | C77 | 1.386347 |
| C73 | H75 | 1.082678 |
| C74 | C78 | 1.384850 |
| C74 | H76 | 1.082545 |
| C77 | C81 | 1.386855 |
| C77 | H79 | 1.081977 |
| C78 | H80 | 1.081812 |
| C78 | C82 | 1.387992 |
| N83 | C85 | 1.316964 |
| N84 | C86 | 1.313196 |
| C85 | N87 | 1.362458 |
| C85 | C107 | 1.456731 |
| C86 | C108 | 1.455412 |
| C86 | N88 | 1.368119 |
| N87 | C89 | 1.353431 |
| N88 | C90 | 1.363206 |
| C89 | C91 | 1.457640 |
| C89 | N109 | 1.321862 |
| C90 | N110 | 1.316501 |
| C90 | C92 | 1.455863 |
| C91 | C107 | 1.391895 |
| C91 | C93 | 1.386891 |
| C92 | C94 | 1.387747 |
| C92 | C108 | 1.389560 |
| C93 | C97 | 1.386195 |
| C93 | H95 | 1.082052 |
| C94 | C98 | 1.385109 |
| C94 | H96 | 1.081850 |
| C97 | H99 | 1.082672 |
| C97 | C101 | 1.400444 |
| C98 | H100 | 1.082506 |
| C98 | C102 | 1.401628 |
| C101 | C103 | 1.386187 |
| C101 | H114 | 1.082693 |
| C102 | H115 | 1.082543 |
| C102 | C104 | 1.385044 |
| C103 | H105 | 1.082014 |
| C103 | C107 | 1.387136 |
| C104 | H106 | 1.081798 |
| C104 | C108 | 1.387816 |
| O116 | H118 | 0.964802 |
| O116 | O117 | 1.437229 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6063.99097000184884 | Eh |
| Nuclear Repulsion | 18859.88741453771945 | Eh |
| Electronic Energy | -24923.87819490602124 | Eh |
| One Electron Energy | -45921.61269407630607 | Eh |
| Two Electron Energy | 20997.73449917028483 | Eh |
| Potential Energy | -12096.16831076079689 | Eh |
| Kinetic Energy | 6032.17734075894714 | Eh |
| Virial Ratio | 2.00527398772379 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.637035280 | 0.374842351 | -0.262192929 |
| y | 0.796075662 | -0.700135879 | 0.095939784 |
| z | 1.445944741 | -3.008978210 | -1.563033469 |
| μ [Debye] | 4.035798316 |
Broken symmetry magnetic coupling analysis
| Field | Value | Units |
|---|---|---|
| Broken symmetry S(High-Spin) | 0.0 | |
| S**2(High-Spin) | 0.7156 | |
| S**2(BrokenSym) | 0.7163 | |
| E(High-spin) | -6063.990970 | Eh |
| E(BrokenSym) | -6063.990827 | Eh |
| E(High-Spin)-E(BrokenSym) | -31.370 | cm-1 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6063.99097 | Eh |
| Dispersion correction | -0.4486686 | Eh |
| Final Single Point Energy | -6064.43949566 | Eh |
| Nuclear Repulsion | 18859.88741454 | Eh |
| <S^2> | 0.716 | (expected value: 0) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N59 | 1.970324 |
| Fe1 | O117 | 1.878094 |
| Fe1 | N87 | 1.975820 |
| Fe1 | N111 | 1.681851 |
| Fe1 | N5 | 1.974543 |
| Fe1 | N31 | 1.967813 |
| Fe2 | N111 | 1.595873 |
| Fe2 | N60 | 1.959904 |
| Fe2 | N32 | 1.955215 |
| Fe2 | N88 | 1.956553 |
| Fe2 | N6 | 1.958738 |
| C3 | N5 | 1.369250 |
| C3 | C25 | 1.461329 |
| C3 | N109 | 1.318188 |
| C4 | N110 | 1.315338 |
| C4 | C26 | 1.455958 |
| C4 | N6 | 1.378608 |
| N5 | C7 | 1.368821 |
| N6 | C8 | 1.378518 |
| C7 | C9 | 1.461592 |
| C7 | N27 | 1.318338 |
| C8 | N28 | 1.315383 |
| C8 | C10 | 1.455973 |
| C9 | C11 | 1.395460 |
| C9 | C25 | 1.408969 |
| C10 | C12 | 1.396669 |
| C10 | C26 | 1.407785 |
| C11 | C15 | 1.397558 |
| C11 | H13 | 1.090935 |
| C12 | H14 | 1.090692 |
| C12 | C16 | 1.396148 |
| C15 | H17 | 1.093016 |
| C15 | C19 | 1.409396 |
| C16 | H18 | 1.092858 |
| C16 | C20 | 1.410739 |
| C19 | H112 | 1.093023 |
| C19 | C21 | 1.397555 |
| C20 | H113 | 1.092850 |
| C20 | C22 | 1.396147 |
| C21 | C25 | 1.395488 |
| C21 | H23 | 1.090946 |
| C22 | H24 | 1.090689 |
| C22 | C26 | 1.396657 |
| N27 | C29 | 1.319307 |
| N28 | C30 | 1.315168 |
| C29 | C53 | 1.461501 |
| C29 | N31 | 1.367350 |
| C30 | C54 | 1.455493 |
| C30 | N32 | 1.379826 |
| N31 | C33 | 1.369642 |
| N32 | C34 | 1.379970 |
| C33 | N55 | 1.317716 |
| C33 | C35 | 1.460907 |
| C34 | C36 | 1.455442 |
| C34 | N56 | 1.315046 |
| C35 | C53 | 1.408987 |
| C35 | C37 | 1.395480 |
| C36 | C38 | 1.396846 |
| C36 | C54 | 1.407599 |
| C37 | C41 | 1.397548 |
| C37 | H39 | 1.090960 |
| C38 | H40 | 1.090708 |
| C38 | C42 | 1.395940 |
| C41 | C45 | 1.409380 |
| C41 | H43 | 1.093026 |
| C42 | H44 | 1.092843 |
| C42 | C46 | 1.410948 |
| C45 | H47 | 1.093018 |
| C45 | C49 | 1.397581 |
| C46 | C50 | 1.395948 |
| C46 | H48 | 1.092856 |
| C49 | H51 | 1.090943 |
| C49 | C53 | 1.395385 |
| C50 | C54 | 1.396842 |
| C50 | H52 | 1.090700 |
| N55 | C57 | 1.318904 |
| N56 | C58 | 1.315332 |
| C57 | C81 | 1.459511 |
| C57 | N59 | 1.370967 |
| C58 | C82 | 1.456007 |
| C58 | N60 | 1.378455 |
| N59 | C61 | 1.370951 |
| N60 | C62 | 1.378493 |
| C61 | C63 | 1.459837 |
| C61 | N83 | 1.319282 |
| C62 | C64 | 1.456042 |
| C62 | N84 | 1.315350 |
| C63 | C65 | 1.396509 |
| C63 | C81 | 1.410257 |
| C64 | C66 | 1.396607 |
| C64 | C82 | 1.407763 |
| C65 | C69 | 1.396739 |
| C65 | H67 | 1.090961 |
| C66 | H68 | 1.090688 |
| C66 | C70 | 1.396179 |
| C69 | C73 | 1.410307 |
| C69 | H71 | 1.093021 |
| C70 | C74 | 1.410677 |
| C70 | H72 | 1.092845 |
| C73 | H75 | 1.093014 |
| C73 | C77 | 1.396682 |
| C74 | C78 | 1.396182 |
| C74 | H76 | 1.092838 |
| C77 | C81 | 1.396517 |
| C77 | H79 | 1.090943 |
| C78 | H80 | 1.090685 |
| C78 | C82 | 1.396607 |
| N83 | C85 | 1.318729 |
| N84 | C86 | 1.315109 |
| C85 | N87 | 1.370455 |
| C85 | C107 | 1.460545 |
| C86 | C108 | 1.455566 |
| C86 | N88 | 1.379827 |
| N87 | C89 | 1.368658 |
| N88 | C90 | 1.379752 |
| C89 | C91 | 1.460549 |
| C89 | N109 | 1.319627 |
| C90 | N110 | 1.315122 |
| C90 | C92 | 1.455548 |
| C91 | C107 | 1.409359 |
| C91 | C93 | 1.395867 |
| C92 | C94 | 1.396838 |
| C92 | C108 | 1.407624 |
| C93 | C97 | 1.397209 |
| C93 | H95 | 1.090946 |
| C94 | C98 | 1.395963 |
| C94 | H96 | 1.090701 |
| C97 | H99 | 1.093019 |
| C97 | C101 | 1.409760 |
| C98 | H100 | 1.092851 |
| C98 | C102 | 1.410926 |
| C101 | C103 | 1.397223 |
| C101 | H114 | 1.093033 |
| C102 | H115 | 1.092847 |
| C102 | C104 | 1.395967 |
| C103 | C107 | 1.395912 |
| C103 | H105 | 1.090970 |
| C104 | H106 | 1.090705 |
| C104 | C108 | 1.396840 |
| O116 | H118 | 0.968523 |
| O116 | O117 | 1.427834 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6063.99082946638009 | Eh |
| Nuclear Repulsion | 18859.88741453771945 | Eh |
| Electronic Energy | -24923.87819593061067 | Eh |
| One Electron Energy | -45921.66852592361101 | Eh |
| Two Electron Energy | 20997.79032999300034 | Eh |
| Potential Energy | -12096.18043397859947 | Eh |
| Kinetic Energy | 6032.18960451221938 | Eh |
| Virial Ratio | 2.00527192065222 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.807808553 | 0.512976907 | -0.294831646 |
| y | 0.869792725 | -0.768374606 | 0.101418118 |
| z | 0.646015018 | -2.403326082 | -1.757311064 |
| μ [Debye] | 4.536488896 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6063.99082947 | Eh |
| Dispersion correction | -0.4507001 | Eh |
| Final Single Point Energy | -6064.45748105 | Eh |
| Nuclear Repulsion | 18859.88741454 | Eh |
| Zero point vibrational energy | 0.85771244 | Eh |
| <S^2> | 0.866 | (expected value: 0) |
| Total enthalpy | -6063.53981378 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.09751543 | Eh |
| Rotational entropy | 0.01930332 | Eh |
| Translational entropy | 0.02237128 | Eh |
| Final entropy | 0.13919003 | Eh |
| Final Gibbs free energy | -6063.67900381 | Eh |
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