GENERAL INFO
| Title: | /Frequency FeOOH-H2O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501019 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H35Fe2N17O3 |
| 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 | N111 | 1.605775 |
| Fe1 | N31 | 1.942410 |
| Fe1 | N5 | 1.948606 |
| Fe1 | N59 | 1.946317 |
| Fe1 | O119 | 1.967506 |
| Fe1 | N87 | 1.948090 |
| Fe2 | N111 | 1.626371 |
| Fe2 | N32 | 1.936701 |
| Fe2 | N6 | 1.937157 |
| Fe2 | N88 | 1.937715 |
| Fe2 | N60 | 1.939349 |
| C3 | C25 | 1.463799 |
| C3 | N5 | 1.365995 |
| C3 | N109 | 1.305827 |
| C4 | N110 | 1.311000 |
| C4 | C26 | 1.456976 |
| C4 | N6 | 1.368848 |
| N5 | C7 | 1.353594 |
| N6 | C8 | 1.362495 |
| C7 | C9 | 1.464713 |
| C7 | N27 | 1.314481 |
| C8 | N28 | 1.315169 |
| C8 | C10 | 1.457493 |
| C9 | C11 | 1.381577 |
| C9 | C25 | 1.386932 |
| C10 | C12 | 1.386980 |
| C10 | C26 | 1.388716 |
| C11 | C15 | 1.390574 |
| C11 | H13 | 1.081821 |
| C12 | H14 | 1.081802 |
| C12 | C16 | 1.385704 |
| C15 | C19 | 1.395904 |
| C15 | H17 | 1.082624 |
| C16 | H18 | 1.082485 |
| C16 | C20 | 1.401021 |
| C19 | C21 | 1.390504 |
| C19 | H112 | 1.082629 |
| C20 | H113 | 1.082515 |
| C20 | C22 | 1.385632 |
| C21 | C25 | 1.381789 |
| C21 | H23 | 1.081856 |
| C22 | H24 | 1.081754 |
| C22 | C26 | 1.387097 |
| N27 | C29 | 1.322074 |
| N28 | C30 | 1.314947 |
| C29 | N31 | 1.348833 |
| C29 | C53 | 1.462604 |
| C30 | C54 | 1.456321 |
| C30 | N32 | 1.364535 |
| N31 | C33 | 1.369497 |
| N32 | C34 | 1.367500 |
| C33 | C35 | 1.461925 |
| C33 | N55 | 1.304379 |
| C34 | C36 | 1.456486 |
| C34 | N56 | 1.312379 |
| C35 | C37 | 1.384370 |
| C35 | C53 | 1.389370 |
| C36 | C38 | 1.387412 |
| C36 | C54 | 1.389041 |
| C37 | C41 | 1.388640 |
| C37 | H39 | 1.081993 |
| C38 | H40 | 1.081874 |
| C38 | C42 | 1.385399 |
| C41 | H43 | 1.082681 |
| C41 | C45 | 1.398045 |
| C42 | H44 | 1.082516 |
| C42 | C46 | 1.401360 |
| C45 | H47 | 1.082559 |
| C45 | C49 | 1.388550 |
| C46 | C50 | 1.385249 |
| C46 | H48 | 1.082509 |
| C49 | H51 | 1.081876 |
| C49 | C53 | 1.384201 |
| C50 | C54 | 1.387480 |
| C50 | H52 | 1.081737 |
| N55 | C57 | 1.328175 |
| N56 | C58 | 1.317369 |
| C57 | C81 | 1.451750 |
| C57 | N59 | 1.353128 |
| C58 | C82 | 1.453811 |
| C58 | N60 | 1.364458 |
| N59 | C61 | 1.359768 |
| N60 | C62 | 1.365727 |
| C61 | C63 | 1.452075 |
| C61 | N83 | 1.322544 |
| C62 | C64 | 1.453990 |
| C62 | N84 | 1.316005 |
| C63 | C65 | 1.389249 |
| C63 | C81 | 1.394736 |
| C64 | C66 | 1.388458 |
| C64 | C82 | 1.390358 |
| C65 | C69 | 1.384540 |
| C65 | H67 | 1.082165 |
| C66 | C70 | 1.384465 |
| C66 | H68 | 1.081890 |
| C69 | H71 | 1.082742 |
| C69 | C73 | 1.402454 |
| C70 | H72 | 1.082524 |
| C70 | C74 | 1.402278 |
| C73 | C77 | 1.384474 |
| C73 | H75 | 1.082712 |
| C74 | H76 | 1.082551 |
| C74 | C78 | 1.384374 |
| C77 | C81 | 1.389268 |
| C77 | H79 | 1.082071 |
| C78 | H80 | 1.081846 |
| C78 | C82 | 1.388509 |
| N83 | C85 | 1.308773 |
| N84 | C86 | 1.312686 |
| C85 | N87 | 1.374068 |
| C85 | C107 | 1.455704 |
| C86 | C108 | 1.454223 |
| C86 | N88 | 1.370188 |
| N87 | C89 | 1.342662 |
| N88 | C90 | 1.361369 |
| C89 | C91 | 1.458266 |
| C89 | N109 | 1.331582 |
| C90 | N110 | 1.318899 |
| C90 | C92 | 1.454837 |
| C91 | C107 | 1.392001 |
| C91 | C93 | 1.386406 |
| C92 | C94 | 1.388176 |
| C92 | C108 | 1.389929 |
| C93 | C97 | 1.386606 |
| C93 | H95 | 1.081997 |
| C94 | C98 | 1.384701 |
| C94 | H96 | 1.081851 |
| C97 | H99 | 1.082610 |
| C97 | C101 | 1.400042 |
| C98 | H100 | 1.082495 |
| C98 | C102 | 1.402022 |
| C101 | C103 | 1.386626 |
| C101 | H114 | 1.082745 |
| C102 | H115 | 1.082530 |
| C102 | C104 | 1.384645 |
| C103 | C107 | 1.386892 |
| C103 | H105 | 1.082043 |
| C104 | H106 | 1.081814 |
| C104 | C108 | 1.388229 |
| O116 | H121 | 0.986743 |
| O116 | H117 | 0.960268 |
| O118 | H120 | 0.965135 |
| O118 | O119 | 1.441057 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6140.40253960325208 | Eh |
| Nuclear Repulsion | 19398.93819652443563 | Eh |
| Electronic Energy | -25539.34066899300160 | Eh |
| One Electron Energy | -47108.60286492950399 | Eh |
| Two Electron Energy | 21569.26219593650239 | Eh |
| Potential Energy | -12249.04190773021037 | Eh |
| Kinetic Energy | 6108.63936812695829 | Eh |
| Virial Ratio | 2.00519971299043 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.873021727 | -2.257110024 | -0.384088296 |
| y | -0.963632080 | 1.343960480 | 0.380328400 |
| z | 8.967832397 | -10.587543329 | -1.619710933 |
| μ [Debye] | 4.340180200 |
Broken symmetry magnetic coupling analysis
| Field | Value | Units |
|---|---|---|
| Broken symmetry S(High-Spin) | 1.0 | |
| S**2(High-Spin) | 2.1203 | |
| S**2(BrokenSym) | 0.7071 | |
| E(High-spin) | -6140.402540 | Eh |
| E(BrokenSym) | -6140.426880 | Eh |
| E(High-Spin)-E(BrokenSym) | 5341.659 | cm-1 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6140.4025396 | Eh |
| Dispersion correction | -0.45560757 | Eh |
| Final Single Point Energy | -6140.88248782 | Eh |
| Nuclear Repulsion | 19398.93819652 | Eh |
| <S^2> | 0.707 | (expected value: 0) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.605775 |
| Fe1 | N31 | 1.942410 |
| Fe1 | N5 | 1.948606 |
| Fe1 | N59 | 1.946317 |
| Fe1 | O119 | 1.967506 |
| Fe1 | N87 | 1.948090 |
| Fe2 | N111 | 1.626371 |
| Fe2 | N32 | 1.936701 |
| Fe2 | N6 | 1.937157 |
| Fe2 | N88 | 1.937715 |
| Fe2 | N60 | 1.939349 |
| C3 | C25 | 1.463799 |
| C3 | N5 | 1.365995 |
| C3 | N109 | 1.305827 |
| C4 | N110 | 1.311000 |
| C4 | C26 | 1.456976 |
| C4 | N6 | 1.368848 |
| N5 | C7 | 1.353594 |
| N6 | C8 | 1.362495 |
| C7 | C9 | 1.464713 |
| C7 | N27 | 1.314481 |
| C8 | N28 | 1.315169 |
| C8 | C10 | 1.457493 |
| C9 | C11 | 1.381577 |
| C9 | C25 | 1.386932 |
| C10 | C12 | 1.386980 |
| C10 | C26 | 1.388716 |
| C11 | C15 | 1.390574 |
| C11 | H13 | 1.081821 |
| C12 | H14 | 1.081802 |
| C12 | C16 | 1.385704 |
| C15 | C19 | 1.395904 |
| C15 | H17 | 1.082624 |
| C16 | H18 | 1.082485 |
| C16 | C20 | 1.401021 |
| C19 | C21 | 1.390504 |
| C19 | H112 | 1.082629 |
| C20 | H113 | 1.082515 |
| C20 | C22 | 1.385632 |
| C21 | C25 | 1.381789 |
| C21 | H23 | 1.081856 |
| C22 | H24 | 1.081754 |
| C22 | C26 | 1.387097 |
| N27 | C29 | 1.322074 |
| N28 | C30 | 1.314947 |
| C29 | N31 | 1.348833 |
| C29 | C53 | 1.462604 |
| C30 | C54 | 1.456321 |
| C30 | N32 | 1.364535 |
| N31 | C33 | 1.369497 |
| N32 | C34 | 1.367500 |
| C33 | C35 | 1.461925 |
| C33 | N55 | 1.304379 |
| C34 | C36 | 1.456486 |
| C34 | N56 | 1.312379 |
| C35 | C37 | 1.384370 |
| C35 | C53 | 1.389370 |
| C36 | C38 | 1.387412 |
| C36 | C54 | 1.389041 |
| C37 | C41 | 1.388640 |
| C37 | H39 | 1.081993 |
| C38 | H40 | 1.081874 |
| C38 | C42 | 1.385399 |
| C41 | H43 | 1.082681 |
| C41 | C45 | 1.398045 |
| C42 | H44 | 1.082516 |
| C42 | C46 | 1.401360 |
| C45 | H47 | 1.082559 |
| C45 | C49 | 1.388550 |
| C46 | C50 | 1.385249 |
| C46 | H48 | 1.082509 |
| C49 | H51 | 1.081876 |
| C49 | C53 | 1.384201 |
| C50 | C54 | 1.387480 |
| C50 | H52 | 1.081737 |
| N55 | C57 | 1.328175 |
| N56 | C58 | 1.317369 |
| C57 | C81 | 1.451750 |
| C57 | N59 | 1.353128 |
| C58 | C82 | 1.453811 |
| C58 | N60 | 1.364458 |
| N59 | C61 | 1.359768 |
| N60 | C62 | 1.365727 |
| C61 | C63 | 1.452075 |
| C61 | N83 | 1.322544 |
| C62 | C64 | 1.453990 |
| C62 | N84 | 1.316005 |
| C63 | C65 | 1.389249 |
| C63 | C81 | 1.394736 |
| C64 | C66 | 1.388458 |
| C64 | C82 | 1.390358 |
| C65 | C69 | 1.384540 |
| C65 | H67 | 1.082165 |
| C66 | C70 | 1.384465 |
| C66 | H68 | 1.081890 |
| C69 | H71 | 1.082742 |
| C69 | C73 | 1.402454 |
| C70 | H72 | 1.082524 |
| C70 | C74 | 1.402278 |
| C73 | C77 | 1.384474 |
| C73 | H75 | 1.082712 |
| C74 | H76 | 1.082551 |
| C74 | C78 | 1.384374 |
| C77 | C81 | 1.389268 |
| C77 | H79 | 1.082071 |
| C78 | H80 | 1.081846 |
| C78 | C82 | 1.388509 |
| N83 | C85 | 1.308773 |
| N84 | C86 | 1.312686 |
| C85 | N87 | 1.374068 |
| C85 | C107 | 1.455704 |
| C86 | C108 | 1.454223 |
| C86 | N88 | 1.370188 |
| N87 | C89 | 1.342662 |
| N88 | C90 | 1.361369 |
| C89 | C91 | 1.458266 |
| C89 | N109 | 1.331582 |
| C90 | N110 | 1.318899 |
| C90 | C92 | 1.454837 |
| C91 | C107 | 1.392001 |
| C91 | C93 | 1.386406 |
| C92 | C94 | 1.388176 |
| C92 | C108 | 1.389929 |
| C93 | C97 | 1.386606 |
| C93 | H95 | 1.081997 |
| C94 | C98 | 1.384701 |
| C94 | H96 | 1.081851 |
| C97 | H99 | 1.082610 |
| C97 | C101 | 1.400042 |
| C98 | H100 | 1.082495 |
| C98 | C102 | 1.402022 |
| C101 | C103 | 1.386626 |
| C101 | H114 | 1.082745 |
| C102 | H115 | 1.082530 |
| C102 | C104 | 1.384645 |
| C103 | C107 | 1.386892 |
| C103 | H105 | 1.082043 |
| C104 | H106 | 1.081814 |
| C104 | C108 | 1.388229 |
| O116 | H121 | 0.986743 |
| O116 | H117 | 0.960268 |
| O118 | H120 | 0.965135 |
| O118 | O119 | 1.441057 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6140.42675218028853 | Eh |
| Nuclear Repulsion | 19398.93819652443563 | Eh |
| Electronic Energy | -25539.36497483386484 | Eh |
| One Electron Energy | -47104.60852045581851 | Eh |
| Two Electron Energy | 21565.24354562195367 | Eh |
| Potential Energy | -12248.76975029417918 | Eh |
| Kinetic Energy | 6108.34299811389064 | Eh |
| Virial Ratio | 2.00525244801680 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.873021727 | -2.256576510 | -0.383554782 |
| y | -0.963632080 | 1.349058866 | 0.385426786 |
| z | 8.967832397 | -10.587277363 | -1.619444967 |
| μ [Debye] | 4.342139529 |
Broken symmetry magnetic coupling analysis
| Field | Value | Units |
|---|---|---|
| Broken symmetry S(High-Spin) | 0.0 | |
| S**2(High-Spin) | 0.7070 | |
| S**2(BrokenSym) | 0.7063 | |
| E(High-spin) | -6140.426752 | Eh |
| E(BrokenSym) | -6140.426870 | Eh |
| E(High-Spin)-E(BrokenSym) | 25.821 | cm-1 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6140.42675218 | Eh |
| Dispersion correction | -0.45560757 | Eh |
| Final Single Point Energy | -6140.88247741 | Eh |
| Nuclear Repulsion | 19398.93819652 | Eh |
| <S^2> | 0.706 | (expected value: 0) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.668366 |
| Fe1 | N87 | 1.973883 |
| Fe1 | O119 | 1.903500 |
| Fe1 | N59 | 1.970723 |
| Fe1 | N5 | 1.973165 |
| Fe1 | N31 | 1.966505 |
| Fe2 | N60 | 1.958217 |
| Fe2 | N32 | 1.955035 |
| Fe2 | N111 | 1.594476 |
| Fe2 | N6 | 1.958456 |
| Fe2 | N88 | 1.956289 |
| C3 | C25 | 1.461247 |
| C3 | N5 | 1.369890 |
| C3 | N109 | 1.316899 |
| C4 | C26 | 1.455563 |
| C4 | N110 | 1.315139 |
| C4 | N6 | 1.379140 |
| N5 | C7 | 1.369934 |
| N6 | C8 | 1.379091 |
| C7 | C9 | 1.460682 |
| C7 | N27 | 1.316121 |
| C8 | N28 | 1.315164 |
| C8 | C10 | 1.455621 |
| C9 | C11 | 1.394216 |
| C9 | C25 | 1.407295 |
| C10 | C12 | 1.396759 |
| C10 | C26 | 1.407753 |
| C11 | C15 | 1.397985 |
| C11 | H13 | 1.090810 |
| C12 | H14 | 1.090670 |
| C12 | C16 | 1.396064 |
| C15 | C19 | 1.408829 |
| C15 | H17 | 1.093035 |
| C16 | H18 | 1.092843 |
| C16 | C20 | 1.410844 |
| C19 | C21 | 1.397948 |
| C19 | H112 | 1.093025 |
| C20 | H113 | 1.092834 |
| C20 | C22 | 1.396059 |
| C21 | C25 | 1.394606 |
| C21 | H23 | 1.090879 |
| C22 | H24 | 1.090683 |
| C22 | C26 | 1.396742 |
| N27 | C29 | 1.319803 |
| N28 | C30 | 1.314969 |
| C29 | N31 | 1.366841 |
| C29 | C53 | 1.460896 |
| C30 | C54 | 1.455194 |
| C30 | N32 | 1.380241 |
| N31 | C33 | 1.372374 |
| N32 | C34 | 1.380204 |
| C33 | C35 | 1.460235 |
| C33 | N55 | 1.316224 |
| C34 | C36 | 1.455146 |
| C34 | N56 | 1.314907 |
| C35 | C37 | 1.395813 |
| C35 | C53 | 1.409006 |
| C36 | C38 | 1.396914 |
| C36 | C54 | 1.407612 |
| C37 | C41 | 1.397348 |
| C37 | H39 | 1.090961 |
| C38 | H40 | 1.090683 |
| C38 | C42 | 1.395886 |
| C41 | H43 | 1.093043 |
| C41 | C45 | 1.409691 |
| C42 | H44 | 1.092833 |
| C42 | C46 | 1.411027 |
| C45 | H47 | 1.093007 |
| C45 | C49 | 1.397329 |
| C46 | C50 | 1.395883 |
| C46 | H48 | 1.092844 |
| C49 | C53 | 1.395656 |
| C49 | H51 | 1.090917 |
| C50 | C54 | 1.396912 |
| C50 | H52 | 1.090676 |
| N55 | C57 | 1.319774 |
| N56 | C58 | 1.315063 |
| C57 | C81 | 1.457979 |
| C57 | N59 | 1.371457 |
| C58 | N60 | 1.379238 |
| C58 | C82 | 1.455587 |
| N59 | C61 | 1.371572 |
| N60 | C62 | 1.379250 |
| C61 | C63 | 1.458316 |
| C61 | N83 | 1.320056 |
| C62 | C64 | 1.455536 |
| C62 | N84 | 1.314968 |
| C63 | C65 | 1.397182 |
| C63 | C81 | 1.410886 |
| C64 | C66 | 1.396648 |
| C64 | C82 | 1.407659 |
| C65 | C69 | 1.396163 |
| C65 | H67 | 1.090967 |
| C66 | C70 | 1.396084 |
| C66 | H68 | 1.090648 |
| C69 | C73 | 1.410955 |
| C69 | H71 | 1.093029 |
| C70 | H72 | 1.092811 |
| C70 | C74 | 1.410760 |
| C73 | H75 | 1.093019 |
| C73 | C77 | 1.396109 |
| C74 | H76 | 1.092830 |
| C74 | C78 | 1.396106 |
| C77 | C81 | 1.397196 |
| C77 | H79 | 1.090955 |
| C78 | H80 | 1.090669 |
| C78 | C82 | 1.396677 |
| N83 | C85 | 1.317165 |
| N84 | C86 | 1.314768 |
| C85 | C107 | 1.459987 |
| C85 | N87 | 1.372864 |
| C86 | C108 | 1.455232 |
| C86 | N88 | 1.380260 |
| N87 | C89 | 1.367543 |
| N88 | C90 | 1.380184 |
| C89 | C91 | 1.460146 |
| C89 | N109 | 1.320383 |
| C90 | C92 | 1.455261 |
| C90 | N110 | 1.314902 |
| C91 | C93 | 1.395978 |
| C91 | C107 | 1.409355 |
| C92 | C94 | 1.396846 |
| C92 | C108 | 1.407569 |
| C93 | C97 | 1.397048 |
| C93 | H95 | 1.090916 |
| C94 | H96 | 1.090677 |
| C94 | C98 | 1.395938 |
| C97 | C101 | 1.409965 |
| C97 | H99 | 1.092998 |
| C98 | H100 | 1.092828 |
| C98 | C102 | 1.410931 |
| C101 | H114 | 1.093038 |
| C101 | C103 | 1.397100 |
| C102 | H115 | 1.092808 |
| C102 | C104 | 1.395929 |
| C103 | C107 | 1.396111 |
| C103 | H105 | 1.090976 |
| C104 | H106 | 1.090654 |
| C104 | C108 | 1.396822 |
| O116 | H121 | 0.977423 |
| O116 | H117 | 0.961573 |
| O118 | H120 | 0.968069 |
| O118 | O119 | 1.434080 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6140.42684885585004 | Eh |
| Nuclear Repulsion | 19398.93819652443563 | Eh |
| Electronic Energy | -25539.36497460738610 | Eh |
| One Electron Energy | -47104.59549805313873 | Eh |
| Two Electron Energy | 21565.23052344575262 | Eh |
| Potential Energy | -12248.76376149688986 | Eh |
| Kinetic Energy | 6108.33691264103982 | Eh |
| Virial Ratio | 2.00525346533332 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.069238758 | -2.505840963 | -0.436602204 |
| y | -0.421144379 | 0.984571528 | 0.563427149 |
| z | 8.159137230 | -10.133848348 | -1.974711119 |
| μ [Debye] | 5.336296292 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6140.42684886 | Eh |
| Dispersion correction | -0.45756327 | Eh |
| Final Single Point Energy | -6140.9006712 | Eh |
| Nuclear Repulsion | 19398.93819652 | Eh |
| Zero point vibrational energy | 0.8816971 | Eh |
| <S^2> | 0.818 | (expected value: 0) |
| Total enthalpy | -6139.95556355 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.10459892 | Eh |
| Rotational entropy | 0.01933319 | Eh |
| Translational entropy | 0.02239267 | Eh |
| Final entropy | 0.14632478 | Eh |
| Final Gibbs free energy | -6140.10188833 | Eh |
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