GENERAL INFO
| Title: | /Single-point FeOOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500981 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H33Fe2N17O2 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
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 |
Solvation input
| CPCM Dielectric | -0.07529344632305Eh |
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 | -6066.64301677117874 | Eh |
| Nuclear Repulsion | 18761.29827871632369 | Eh |
| Electronic Energy | -24827.87605518954661 | Eh |
| One Electron Energy | -45734.12820684861799 | Eh |
| Two Electron Energy | 20906.25215165907139 | Eh |
| Potential Energy | -12112.79761144607983 | Eh |
| Kinetic Energy | 6046.15459467490109 | Eh |
| Virial Ratio | 2.00338866990175 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.807808714 | 0.075386797 | -0.732421918 |
| y | 0.869793238 | -0.648538079 | 0.221255160 |
| z | 0.646017054 | -4.102395998 | -3.456378944 |
| μ [Debye] | 8.998090974 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6066.64301677 | Eh |
| Dispersion correction | -0.45070008 | Eh |
| Final Single Point Energy | -6067.09371686 | Eh |
| CPCM Dielectric | -0.07529345 | Eh |
| Nuclear Repulsion | 18761.29827872 | Eh |
| <S^2> | 0.798 | (expected value: 0) |
Report data
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