GENERAL INFO
| Title: | /Single-point FeH2O-OOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500978 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H35Fe2N17O3 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N87 | 1.978874 |
| Fe1 | N59 | 1.974003 |
| Fe1 | N5 | 1.984135 |
| Fe1 | N111 | 1.695746 |
| Fe1 | N31 | 1.977733 |
| Fe2 | N32 | 1.961405 |
| Fe2 | N60 | 1.964386 |
| Fe2 | N111 | 1.613260 |
| Fe2 | N88 | 1.967014 |
| Fe2 | N6 | 1.962874 |
| C3 | N109 | 1.320032 |
| C3 | N5 | 1.371917 |
| C3 | C25 | 1.460711 |
| C4 | C26 | 1.458155 |
| C4 | N6 | 1.376121 |
| C4 | N110 | 1.317209 |
| N5 | C7 | 1.373708 |
| N6 | C8 | 1.376095 |
| C7 | N27 | 1.319757 |
| C7 | C9 | 1.460084 |
| C8 | C10 | 1.457891 |
| C8 | N28 | 1.316939 |
| C9 | C11 | 1.395919 |
| C9 | C25 | 1.409750 |
| C10 | C12 | 1.396571 |
| C10 | C26 | 1.408191 |
| C11 | H13 | 1.090857 |
| C11 | C15 | 1.397245 |
| C12 | C16 | 1.396593 |
| C12 | H14 | 1.090894 |
| C15 | H17 | 1.092977 |
| C15 | C19 | 1.409696 |
| C16 | H18 | 1.092955 |
| C16 | C20 | 1.410436 |
| C19 | H112 | 1.092967 |
| C19 | C21 | 1.397294 |
| C20 | H113 | 1.092960 |
| C20 | C22 | 1.396558 |
| C21 | C25 | 1.395809 |
| C21 | H23 | 1.090921 |
| C22 | H24 | 1.090842 |
| C22 | C26 | 1.396488 |
| N27 | C29 | 1.318982 |
| N28 | C30 | 1.317161 |
| C29 | N31 | 1.374533 |
| C29 | C53 | 1.459109 |
| C30 | N32 | 1.376113 |
| C30 | C54 | 1.457924 |
| N31 | C33 | 1.364281 |
| N32 | C34 | 1.376199 |
| C33 | C35 | 1.458428 |
| C33 | N55 | 1.327922 |
| C34 | C36 | 1.457997 |
| C34 | N56 | 1.317178 |
| C35 | C37 | 1.396790 |
| C35 | C53 | 1.411476 |
| C36 | C38 | 1.396678 |
| C36 | C54 | 1.408434 |
| C37 | C41 | 1.396885 |
| C37 | H39 | 1.091077 |
| C38 | H40 | 1.090791 |
| C38 | C42 | 1.396567 |
| C41 | C45 | 1.409532 |
| C41 | H43 | 1.092798 |
| C42 | H44 | 1.092971 |
| C42 | C46 | 1.410618 |
| C45 | H47 | 1.092884 |
| C45 | C49 | 1.396999 |
| C46 | C50 | 1.396546 |
| C46 | H48 | 1.092965 |
| C49 | C53 | 1.395929 |
| C49 | H51 | 1.090924 |
| C50 | H52 | 1.090794 |
| C50 | C54 | 1.396689 |
| N55 | C57 | 1.326752 |
| N56 | C58 | 1.316997 |
| C57 | N59 | 1.365171 |
| C57 | C81 | 1.459034 |
| C58 | C82 | 1.457929 |
| C58 | N60 | 1.375951 |
| N59 | C61 | 1.373668 |
| N60 | C62 | 1.375946 |
| C61 | C63 | 1.459715 |
| C61 | N83 | 1.318191 |
| C62 | N84 | 1.317312 |
| C62 | C64 | 1.458200 |
| C63 | C81 | 1.410941 |
| C63 | C65 | 1.395527 |
| C64 | C66 | 1.396546 |
| C64 | C82 | 1.408271 |
| C65 | C69 | 1.397243 |
| C65 | H67 | 1.090867 |
| C66 | H68 | 1.090856 |
| C66 | C70 | 1.396538 |
| C69 | C73 | 1.409256 |
| C69 | H71 | 1.092871 |
| C70 | H72 | 1.092972 |
| C70 | C74 | 1.410485 |
| C73 | C77 | 1.397130 |
| C73 | H75 | 1.092799 |
| C74 | H76 | 1.092964 |
| C74 | C78 | 1.396583 |
| C77 | H79 | 1.091097 |
| C77 | C81 | 1.396481 |
| C78 | H80 | 1.090899 |
| C78 | C82 | 1.396619 |
| N83 | C85 | 1.319572 |
| N84 | C86 | 1.317148 |
| C85 | N87 | 1.371046 |
| C85 | C107 | 1.461262 |
| C86 | C108 | 1.458317 |
| C86 | N88 | 1.375693 |
| N87 | C89 | 1.371364 |
| N88 | C90 | 1.375582 |
| C89 | C91 | 1.461797 |
| C89 | N109 | 1.319197 |
| C90 | C92 | 1.458246 |
| C90 | N110 | 1.317125 |
| C91 | C93 | 1.395157 |
| C91 | C107 | 1.409127 |
| C92 | C94 | 1.396551 |
| C92 | C108 | 1.408348 |
| C93 | C97 | 1.397879 |
| C93 | H95 | 1.090941 |
| C94 | H96 | 1.090827 |
| C94 | C98 | 1.396588 |
| C97 | H99 | 1.092970 |
| C97 | C101 | 1.409084 |
| C98 | H100 | 1.092958 |
| C98 | C102 | 1.410419 |
| C101 | C103 | 1.397831 |
| C101 | H114 | 1.092969 |
| C102 | H115 | 1.092968 |
| C102 | C104 | 1.396594 |
| C103 | C107 | 1.395193 |
| C103 | H105 | 1.090815 |
| C104 | C108 | 1.396565 |
| C104 | H106 | 1.090838 |
| O116 | H121 | 0.971916 |
| O116 | H117 | 0.963557 |
| O118 | O119 | 1.320306 |
| O118 | H120 | 1.010174 |
Solvation input
| CPCM Dielectric | -0.06628893789465Eh |
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 | -6143.06350459135047 | Eh |
| Nuclear Repulsion | 19100.23300394846956 | Eh |
| Electronic Energy | -25243.24069388529097 | Eh |
| One Electron Energy | -46517.18284760681854 | Eh |
| Two Electron Energy | 21273.94215372152757 | Eh |
| Potential Energy | -12265.35351179957433 | Eh |
| Kinetic Energy | 6122.29000720822296 | Eh |
| Virial Ratio | 2.00339309267589 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.635841190 | -0.032082348 | 0.603758843 |
| y | 2.481502079 | -2.016155163 | 0.465346915 |
| z | 7.514200153 | -8.285200596 | -0.771000443 |
| μ [Debye] | 2.755846151 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6143.06350459 | Eh |
| Dispersion correction | -0.45927531 | Eh |
| Final Single Point Energy | -6143.5227799 | Eh |
| CPCM Dielectric | -0.06628894 | Eh |
| Nuclear Repulsion | 19100.23300395 | Eh |
| <S^2> | 2.018 | (expected value: 0) |
Report data
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