GENERAL INFO
| Title: | /Frequency Fe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500995 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H32Fe2N17 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N59 | 1.972754 |
| Fe1 | N111 | 1.696285 |
| Fe1 | N87 | 1.972679 |
| Fe1 | N31 | 1.972296 |
| Fe1 | N5 | 1.972396 |
| Fe2 | N32 | 1.962797 |
| Fe2 | N60 | 1.962573 |
| Fe2 | N88 | 1.962745 |
| Fe2 | N6 | 1.963074 |
| Fe2 | N111 | 1.607535 |
| C3 | N5 | 1.374769 |
| C3 | C25 | 1.458403 |
| C3 | N109 | 1.318139 |
| C4 | N110 | 1.316892 |
| C4 | C26 | 1.457827 |
| C4 | N6 | 1.376411 |
| N5 | C7 | 1.374715 |
| N6 | C8 | 1.376413 |
| C7 | C9 | 1.458397 |
| C7 | N27 | 1.318169 |
| C8 | N28 | 1.316894 |
| C8 | C10 | 1.457837 |
| C9 | C11 | 1.396537 |
| C9 | C25 | 1.409020 |
| C10 | C12 | 1.396616 |
| C10 | C26 | 1.408184 |
| C11 | H13 | 1.090866 |
| C11 | C15 | 1.396595 |
| C12 | H14 | 1.090800 |
| C12 | C16 | 1.396459 |
| C15 | H17 | 1.092995 |
| C15 | C19 | 1.410426 |
| C16 | H18 | 1.092966 |
| C16 | C20 | 1.410507 |
| C19 | C21 | 1.396595 |
| C19 | H112 | 1.092993 |
| C20 | H113 | 1.092963 |
| C20 | C22 | 1.396456 |
| C21 | C25 | 1.396535 |
| C21 | H23 | 1.090868 |
| C22 | H24 | 1.090803 |
| C22 | C26 | 1.396611 |
| N27 | C29 | 1.318171 |
| N28 | C30 | 1.316888 |
| C29 | N31 | 1.374710 |
| C29 | C53 | 1.458402 |
| C30 | N32 | 1.376450 |
| C30 | C54 | 1.457814 |
| N31 | C33 | 1.374774 |
| N32 | C34 | 1.376415 |
| C33 | C35 | 1.458399 |
| C33 | N55 | 1.318142 |
| C34 | C36 | 1.457813 |
| C34 | N56 | 1.316883 |
| C35 | C37 | 1.396536 |
| C35 | C53 | 1.409021 |
| C36 | C38 | 1.396609 |
| C36 | C54 | 1.408174 |
| C37 | H39 | 1.090874 |
| C37 | C41 | 1.396593 |
| C38 | H40 | 1.090802 |
| C38 | C42 | 1.396456 |
| C41 | C45 | 1.410428 |
| C41 | H43 | 1.092993 |
| C42 | H44 | 1.092964 |
| C42 | C46 | 1.410512 |
| C45 | H47 | 1.092993 |
| C45 | C49 | 1.396598 |
| C46 | C50 | 1.396457 |
| C46 | H48 | 1.092964 |
| C49 | C53 | 1.396536 |
| C49 | H51 | 1.090869 |
| C50 | C54 | 1.396610 |
| C50 | H52 | 1.090801 |
| N55 | C57 | 1.318198 |
| N56 | C58 | 1.316885 |
| C57 | N59 | 1.374659 |
| C57 | C81 | 1.458407 |
| C58 | C82 | 1.457798 |
| C58 | N60 | 1.376440 |
| N59 | C61 | 1.374709 |
| N60 | C62 | 1.376463 |
| C61 | C63 | 1.458418 |
| C61 | N83 | 1.318175 |
| C62 | C64 | 1.457813 |
| C62 | N84 | 1.316886 |
| C63 | C65 | 1.396537 |
| C63 | C81 | 1.409035 |
| C64 | C66 | 1.396611 |
| C64 | C82 | 1.408173 |
| C65 | C69 | 1.396598 |
| C65 | H67 | 1.090874 |
| C66 | H68 | 1.090796 |
| C66 | C70 | 1.396458 |
| C69 | C73 | 1.410429 |
| C69 | H71 | 1.092995 |
| C70 | H72 | 1.092966 |
| C70 | C74 | 1.410510 |
| C73 | H75 | 1.092996 |
| C73 | C77 | 1.396599 |
| C74 | H76 | 1.092963 |
| C74 | C78 | 1.396454 |
| C77 | C81 | 1.396537 |
| C77 | H79 | 1.090872 |
| C78 | H80 | 1.090798 |
| C78 | C82 | 1.396604 |
| N83 | C85 | 1.318175 |
| N84 | C86 | 1.316891 |
| C85 | N87 | 1.374719 |
| C85 | C107 | 1.458420 |
| C86 | C108 | 1.457815 |
| C86 | N88 | 1.376417 |
| N87 | C89 | 1.374651 |
| N88 | C90 | 1.376451 |
| C89 | C91 | 1.458410 |
| C89 | N109 | 1.318201 |
| C90 | N110 | 1.316889 |
| C90 | C92 | 1.457811 |
| C91 | C93 | 1.396534 |
| C91 | C107 | 1.409031 |
| C92 | C94 | 1.396611 |
| C92 | C108 | 1.408178 |
| C93 | H95 | 1.090878 |
| C93 | C97 | 1.396598 |
| C94 | C98 | 1.396456 |
| C94 | H96 | 1.090808 |
| C97 | H99 | 1.092992 |
| C97 | C101 | 1.410431 |
| C98 | H100 | 1.092965 |
| C98 | C102 | 1.410511 |
| C101 | C103 | 1.396598 |
| C101 | H114 | 1.092993 |
| C102 | H115 | 1.092963 |
| C102 | C104 | 1.396456 |
| C103 | C107 | 1.396540 |
| C103 | H105 | 1.090878 |
| C104 | H106 | 1.090797 |
| C104 | C108 | 1.396610 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5913.07368910629521 | Eh |
| Nuclear Repulsion | 17673.18353000575007 | Eh |
| Electronic Energy | -23586.25718360834435 | Eh |
| One Electron Energy | -43343.38326032034820 | Eh |
| Two Electron Energy | 19757.12607671200385 | Eh |
| Potential Energy | -11792.31368104747889 | Eh |
| Kinetic Energy | 5879.23999194118460 | Eh |
| Virial Ratio | 2.00575477395233 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.001891699 | 0.001603295 | 0.003494994 |
| y | 0.000128885 | -0.000253948 | -0.000125063 |
| z | 0.738446190 | -0.895511459 | -0.157065270 |
| μ [Debye] | 0.399327141 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5913.07368911 | Eh |
| Dispersion correction | -0.44107292 | Eh |
| Final Single Point Energy | -5913.51476203 | Eh |
| Nuclear Repulsion | 17673.18353001 | Eh |
| Zero point vibrational energy | 0.8391433 | Eh |
| <S^2> | 1.764 | (expected value: 0.75) |
| Total enthalpy | -5912.61837127 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.09258772 | Eh |
| Rotational entropy | 0.01927459 | Eh |
| Translational entropy | 0.02233123 | Eh |
| Final entropy | 0.13484799 | Eh |
| Final Gibbs free energy | -5912.75321926 | Eh |
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