GENERAL INFO
| Title: | /Frequency FeO-3H2O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501026 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H38Fe2N17O4 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.657974 |
| Fe1 | N5 | 1.954469 |
| Fe1 | N31 | 1.949851 |
| Fe1 | N87 | 1.963517 |
| Fe1 | O117 | 1.700913 |
| Fe1 | N59 | 1.958162 |
| Fe2 | N60 | 1.936063 |
| Fe2 | N111 | 1.651583 |
| Fe2 | N88 | 1.932911 |
| Fe2 | N6 | 1.932121 |
| Fe2 | N32 | 1.934601 |
| C3 | N109 | 1.299666 |
| C3 | N5 | 1.381215 |
| C3 | C25 | 1.459488 |
| C4 | C26 | 1.458341 |
| C4 | N110 | 1.310588 |
| C4 | N6 | 1.367037 |
| N5 | C7 | 1.336009 |
| N6 | C8 | 1.367537 |
| C7 | N27 | 1.334428 |
| C7 | C9 | 1.462188 |
| C8 | C10 | 1.458519 |
| C8 | N28 | 1.309367 |
| C9 | C11 | 1.384945 |
| C9 | C25 | 1.390627 |
| C10 | C12 | 1.386869 |
| C10 | C26 | 1.387501 |
| C11 | C15 | 1.387578 |
| C11 | H13 | 1.081934 |
| C12 | C16 | 1.385588 |
| C12 | H14 | 1.081975 |
| C15 | H17 | 1.082485 |
| C15 | C19 | 1.398324 |
| C16 | H18 | 1.082524 |
| C16 | C20 | 1.400715 |
| C19 | H112 | 1.082664 |
| C19 | C21 | 1.387759 |
| C20 | H113 | 1.082487 |
| C20 | C22 | 1.385391 |
| C21 | C25 | 1.385174 |
| C21 | H23 | 1.081988 |
| C22 | H24 | 1.081784 |
| C22 | C26 | 1.387000 |
| N27 | C29 | 1.304811 |
| N28 | C30 | 1.319585 |
| C29 | C53 | 1.467563 |
| C29 | N31 | 1.363736 |
| C30 | C54 | 1.453399 |
| C30 | N32 | 1.361716 |
| N31 | C33 | 1.357803 |
| N32 | C34 | 1.370505 |
| C33 | C35 | 1.467497 |
| C33 | N55 | 1.308365 |
| C34 | N56 | 1.312050 |
| C34 | C36 | 1.452872 |
| C35 | C37 | 1.379941 |
| C35 | C53 | 1.385895 |
| C36 | C38 | 1.389099 |
| C36 | C54 | 1.389769 |
| C37 | H39 | 1.081755 |
| C37 | C41 | 1.391418 |
| C38 | C42 | 1.383742 |
| C38 | H40 | 1.082029 |
| C41 | H43 | 1.082525 |
| C41 | C45 | 1.394439 |
| C42 | H44 | 1.082538 |
| C42 | C46 | 1.402689 |
| C45 | H47 | 1.082493 |
| C45 | C49 | 1.391189 |
| C46 | H48 | 1.082531 |
| C46 | C50 | 1.383548 |
| C49 | C53 | 1.380772 |
| C49 | H51 | 1.081817 |
| C50 | H52 | 1.081985 |
| C50 | C54 | 1.389269 |
| N55 | C57 | 1.326206 |
| N56 | C58 | 1.313541 |
| C57 | N59 | 1.342850 |
| C57 | C81 | 1.462203 |
| C58 | N60 | 1.371331 |
| C58 | C82 | 1.451236 |
| N59 | C61 | 1.375322 |
| N60 | C62 | 1.359504 |
| C61 | C63 | 1.460902 |
| C61 | N83 | 1.301705 |
| C62 | N84 | 1.322869 |
| C62 | C64 | 1.451439 |
| C63 | C65 | 1.385028 |
| C63 | C81 | 1.390220 |
| C64 | C66 | 1.389919 |
| C64 | C82 | 1.390633 |
| C65 | C69 | 1.388129 |
| C65 | H67 | 1.082152 |
| C66 | H68 | 1.082016 |
| C66 | C70 | 1.383102 |
| C69 | C73 | 1.398370 |
| C69 | H71 | 1.082576 |
| C70 | H72 | 1.082538 |
| C70 | C74 | 1.403315 |
| C73 | C77 | 1.388146 |
| C73 | H75 | 1.082432 |
| C74 | C78 | 1.382992 |
| C74 | H76 | 1.082582 |
| C77 | C81 | 1.385733 |
| C77 | H79 | 1.082120 |
| C78 | H80 | 1.081985 |
| C78 | C82 | 1.389982 |
| N83 | C85 | 1.330381 |
| N84 | C86 | 1.304783 |
| C85 | N87 | 1.357298 |
| C85 | C107 | 1.447677 |
| C86 | C108 | 1.457187 |
| C86 | N88 | 1.375829 |
| N87 | C89 | 1.354131 |
| N88 | C90 | 1.358256 |
| C89 | N109 | 1.330563 |
| C89 | C91 | 1.448773 |
| C90 | C92 | 1.457377 |
| C90 | N110 | 1.318056 |
| C91 | C93 | 1.390724 |
| C91 | C107 | 1.396213 |
| C92 | C94 | 1.387280 |
| C92 | C108 | 1.387858 |
| C93 | H95 | 1.082267 |
| C93 | C97 | 1.382999 |
| C94 | H96 | 1.081866 |
| C94 | C98 | 1.385179 |
| C97 | C101 | 1.403568 |
| C97 | H99 | 1.082676 |
| C98 | H100 | 1.082463 |
| C98 | C102 | 1.401030 |
| C101 | H114 | 1.082691 |
| C101 | C103 | 1.382980 |
| C102 | H115 | 1.082545 |
| C102 | C104 | 1.385141 |
| C103 | C107 | 1.391145 |
| C103 | H105 | 1.082216 |
| C104 | C108 | 1.387318 |
| C104 | H106 | 1.081879 |
| O116 | H118 | 0.971438 |
| O116 | H125 | 0.971370 |
| H119 | O120 | 0.987082 |
| O120 | H122 | 0.961354 |
| H121 | O123 | 0.978503 |
| O123 | H124 | 0.962006 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6217.45378402071674 | Eh |
| Nuclear Repulsion | 19931.36456397301663 | Eh |
| Electronic Energy | -26148.81827808505113 | Eh |
| One Electron Energy | -48275.27780056021584 | Eh |
| Two Electron Energy | 22126.45952247516470 | Eh |
| Potential Energy | -12403.14883702423685 | Eh |
| Kinetic Energy | 6185.69505300352102 | Eh |
| Virial Ratio | 2.00513422190151 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.852755652 | 5.388473245 | -0.464282407 |
| y | 7.953701885 | -8.952717034 | -0.999015149 |
| z | 17.335977388 | -21.228385918 | -3.892408530 |
| μ [Debye] | 10.282329636 |
Broken symmetry magnetic coupling analysis
| Field | Value | Units |
|---|---|---|
| Broken symmetry S(High-Spin) | 2.5 | |
| S**2(High-Spin) | 8.8213 | |
| S**2(BrokenSym) | 2.0224 | |
| E(High-spin) | -6217.453784 | Eh |
| E(BrokenSym) | -6217.495551 | Eh |
| E(High-Spin)-E(BrokenSym) | 9165.937 | cm-1 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6217.45378402 | Eh |
| Dispersion correction | -0.46836357 | Eh |
| Final Single Point Energy | -6217.96391454 | Eh |
| Nuclear Repulsion | 19931.36456397 | Eh |
| <S^2> | 2.022 | (expected value: 0.75) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.816977 |
| Fe1 | N5 | 1.974876 |
| Fe1 | N31 | 1.972313 |
| Fe1 | N87 | 1.977253 |
| Fe1 | O117 | 1.684360 |
| Fe1 | N59 | 1.972848 |
| Fe2 | N60 | 1.957692 |
| Fe2 | N111 | 1.654131 |
| Fe2 | N88 | 1.958270 |
| Fe2 | N32 | 1.955673 |
| Fe2 | N6 | 1.956044 |
| C3 | N109 | 1.319850 |
| C3 | N5 | 1.365776 |
| C3 | C25 | 1.467185 |
| C4 | C26 | 1.461780 |
| C4 | N110 | 1.317841 |
| C4 | N6 | 1.375150 |
| N5 | C7 | 1.364403 |
| N6 | C8 | 1.374701 |
| C7 | N27 | 1.320147 |
| C7 | C9 | 1.467435 |
| C8 | N28 | 1.317949 |
| C8 | C10 | 1.461845 |
| C9 | C11 | 1.391577 |
| C9 | C25 | 1.407640 |
| C10 | C12 | 1.394184 |
| C10 | C26 | 1.407331 |
| C11 | C15 | 1.401818 |
| C11 | H13 | 1.090685 |
| C12 | H14 | 1.090752 |
| C12 | C16 | 1.399306 |
| C15 | H17 | 1.092837 |
| C15 | C19 | 1.405320 |
| C16 | H18 | 1.092845 |
| C16 | C20 | 1.407741 |
| C19 | H112 | 1.092864 |
| C19 | C21 | 1.401816 |
| C20 | H113 | 1.092862 |
| C20 | C22 | 1.399269 |
| C21 | C25 | 1.391747 |
| C21 | H23 | 1.090727 |
| C22 | H24 | 1.090699 |
| C22 | C26 | 1.394203 |
| N27 | C29 | 1.321013 |
| N28 | C30 | 1.317911 |
| C29 | C53 | 1.467511 |
| C29 | N31 | 1.362954 |
| C30 | C54 | 1.461783 |
| C30 | N32 | 1.374969 |
| N31 | C33 | 1.366468 |
| N32 | C34 | 1.375019 |
| C33 | C35 | 1.465737 |
| C33 | N55 | 1.318497 |
| C34 | C36 | 1.461824 |
| C34 | N56 | 1.317772 |
| C35 | C53 | 1.406070 |
| C35 | C37 | 1.390121 |
| C36 | C38 | 1.393924 |
| C36 | C54 | 1.407164 |
| C37 | C41 | 1.402402 |
| C37 | H39 | 1.090506 |
| C38 | H40 | 1.090699 |
| C38 | C42 | 1.399425 |
| C41 | C45 | 1.404526 |
| C41 | H43 | 1.092838 |
| C42 | H44 | 1.092794 |
| C42 | C46 | 1.407490 |
| C45 | H47 | 1.092846 |
| C45 | C49 | 1.402412 |
| C46 | H48 | 1.092836 |
| C46 | C50 | 1.399462 |
| C49 | H51 | 1.090730 |
| C49 | C53 | 1.390888 |
| C50 | H52 | 1.090760 |
| C50 | C54 | 1.393977 |
| N55 | C57 | 1.317229 |
| N56 | C58 | 1.317646 |
| C57 | N59 | 1.365546 |
| C57 | C81 | 1.467225 |
| C58 | N60 | 1.374630 |
| C58 | C82 | 1.461962 |
| N59 | C61 | 1.364795 |
| N60 | C62 | 1.374685 |
| C61 | C63 | 1.466377 |
| C61 | N83 | 1.321134 |
| C62 | N84 | 1.317932 |
| C62 | C64 | 1.462002 |
| C63 | C65 | 1.391901 |
| C63 | C81 | 1.408518 |
| C64 | C66 | 1.393975 |
| C64 | C82 | 1.407318 |
| C65 | C69 | 1.401698 |
| C65 | H67 | 1.090741 |
| C66 | H68 | 1.090702 |
| C66 | C70 | 1.399481 |
| C69 | C73 | 1.405431 |
| C69 | H71 | 1.092741 |
| C70 | H72 | 1.092849 |
| C70 | C74 | 1.407486 |
| C73 | C77 | 1.401959 |
| C73 | H75 | 1.092686 |
| C74 | H76 | 1.092811 |
| C74 | C78 | 1.399492 |
| C77 | C81 | 1.392608 |
| C77 | H79 | 1.090700 |
| C78 | H80 | 1.090695 |
| C78 | C82 | 1.393953 |
| N83 | C85 | 1.322406 |
| N84 | C86 | 1.318004 |
| C85 | N87 | 1.364967 |
| C85 | C107 | 1.465919 |
| C86 | C108 | 1.462030 |
| C86 | N88 | 1.374513 |
| N87 | C89 | 1.365827 |
| N88 | C90 | 1.374480 |
| C89 | C91 | 1.465997 |
| C89 | N109 | 1.320850 |
| C90 | C92 | 1.461927 |
| C90 | N110 | 1.317984 |
| C91 | C93 | 1.392139 |
| C91 | C107 | 1.408657 |
| C92 | C94 | 1.394061 |
| C92 | C108 | 1.407385 |
| C93 | H95 | 1.090732 |
| C93 | C97 | 1.401345 |
| C94 | H96 | 1.090729 |
| C94 | C98 | 1.399447 |
| C97 | C101 | 1.405763 |
| C97 | H99 | 1.092834 |
| C98 | H100 | 1.092857 |
| C98 | C102 | 1.407584 |
| C101 | H114 | 1.092829 |
| C101 | C103 | 1.401325 |
| C102 | H115 | 1.092858 |
| C102 | C104 | 1.399431 |
| C103 | C107 | 1.392342 |
| C103 | H105 | 1.090754 |
| C104 | C108 | 1.394063 |
| C104 | H106 | 1.090736 |
| O116 | H118 | 0.972985 |
| O116 | H125 | 0.972319 |
| H119 | O120 | 0.992414 |
| O120 | H122 | 0.961869 |
| H121 | O123 | 0.981226 |
| O123 | H124 | 0.962312 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6217.49544963963126 | Eh |
| Nuclear Repulsion | 19931.36456397301663 | Eh |
| Electronic Energy | -26148.86001061186835 | Eh |
| One Electron Energy | -48274.62956907157786 | Eh |
| Two Electron Energy | 22125.76955845970951 | Eh |
| Potential Energy | -12402.91834194958210 | Eh |
| Kinetic Energy | 6185.42289230995175 | Eh |
| Virial Ratio | 2.00518518424497 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.206499745 | 5.876477768 | -0.330021976 |
| y | 7.487333200 | -8.538012583 | -1.050679383 |
| z | 17.635189981 | -21.482914409 | -3.847724429 |
| μ [Debye] | 10.172853852 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6217.49544964 | Eh |
| Dispersion correction | -0.46923264 | Eh |
| Final Single Point Energy | -6217.98754819 | Eh |
| Nuclear Repulsion | 19931.36456397 | Eh |
| Zero point vibrational energy | 0.91652308 | Eh |
| <S^2> | 2.374 | (expected value: 0.75) |
| Total enthalpy | -6217.00450015 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.10957894 | Eh |
| Rotational entropy | 0.019377 | Eh |
| Translational entropy | 0.02241491 | Eh |
| Final entropy | 0.15202531 | Eh |
| Final Gibbs free energy | -6217.15652546 | Eh |
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