GENERAL INFO
| Title: | /Frequency TS6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501025 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H38Fe2N17O4 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | O117 | 1.894214 |
| Fe1 | N111 | 1.661498 |
| Fe1 | N5 | 1.975105 |
| Fe1 | N31 | 1.967876 |
| Fe1 | N87 | 1.972698 |
| Fe1 | N59 | 1.967191 |
| Fe2 | N32 | 1.954759 |
| Fe2 | N111 | 1.590061 |
| Fe2 | N60 | 1.957776 |
| Fe2 | N88 | 1.956215 |
| Fe2 | N6 | 1.956837 |
| C3 | N5 | 1.371086 |
| C3 | C25 | 1.460229 |
| C3 | N109 | 1.317277 |
| C4 | N6 | 1.380289 |
| C4 | N110 | 1.314678 |
| C4 | C26 | 1.455129 |
| N5 | C7 | 1.368323 |
| N6 | C8 | 1.379963 |
| C7 | N27 | 1.318935 |
| C7 | C9 | 1.460594 |
| C8 | N28 | 1.314744 |
| C8 | C10 | 1.454982 |
| C9 | C11 | 1.395913 |
| C9 | C25 | 1.409168 |
| C10 | C12 | 1.396853 |
| C10 | C26 | 1.407603 |
| C11 | C15 | 1.397193 |
| C11 | H13 | 1.090940 |
| C12 | H14 | 1.090682 |
| C12 | C16 | 1.395970 |
| C15 | H17 | 1.092979 |
| C15 | C19 | 1.409830 |
| C16 | H18 | 1.092780 |
| C16 | C20 | 1.410939 |
| C19 | H112 | 1.092983 |
| C19 | C21 | 1.397179 |
| C20 | C22 | 1.395976 |
| C20 | H113 | 1.092792 |
| C21 | C25 | 1.395970 |
| C21 | H23 | 1.090944 |
| C22 | C26 | 1.396838 |
| C22 | H24 | 1.090644 |
| N27 | C29 | 1.318538 |
| N28 | C30 | 1.314618 |
| C29 | C53 | 1.462057 |
| C29 | N31 | 1.367102 |
| C30 | C54 | 1.454697 |
| C30 | N32 | 1.380773 |
| N31 | C33 | 1.369240 |
| N32 | C34 | 1.381144 |
| C33 | C35 | 1.460616 |
| C33 | N55 | 1.315495 |
| C34 | C36 | 1.454800 |
| C34 | N56 | 1.314413 |
| C35 | C53 | 1.408112 |
| C35 | C37 | 1.394863 |
| C36 | C38 | 1.396888 |
| C36 | C54 | 1.407419 |
| C37 | C41 | 1.397880 |
| C37 | H39 | 1.090816 |
| C38 | H40 | 1.090659 |
| C38 | C42 | 1.395880 |
| C41 | C45 | 1.409064 |
| C41 | H43 | 1.092978 |
| C42 | H44 | 1.092776 |
| C42 | C46 | 1.411005 |
| C45 | H47 | 1.092994 |
| C45 | C49 | 1.397978 |
| C46 | H48 | 1.092774 |
| C46 | C50 | 1.395869 |
| C49 | H51 | 1.090950 |
| C49 | C53 | 1.395049 |
| C50 | H52 | 1.090696 |
| C50 | C54 | 1.396909 |
| N55 | C57 | 1.317563 |
| N56 | C58 | 1.314843 |
| C57 | C81 | 1.459762 |
| C57 | N59 | 1.369063 |
| C58 | C82 | 1.455034 |
| C58 | N60 | 1.379895 |
| N59 | C61 | 1.370085 |
| N60 | C62 | 1.380067 |
| C61 | C63 | 1.459396 |
| C61 | N83 | 1.318268 |
| C62 | N84 | 1.314802 |
| C62 | C64 | 1.455036 |
| C63 | C81 | 1.410017 |
| C63 | C65 | 1.396240 |
| C64 | C66 | 1.396888 |
| C64 | C82 | 1.407667 |
| C65 | C69 | 1.397082 |
| C65 | H67 | 1.090902 |
| C66 | H68 | 1.090656 |
| C66 | C70 | 1.395943 |
| C69 | C73 | 1.410031 |
| C69 | H71 | 1.092895 |
| C70 | H72 | 1.092797 |
| C70 | C74 | 1.410969 |
| C73 | C77 | 1.397085 |
| C73 | H75 | 1.092865 |
| C74 | H76 | 1.092785 |
| C74 | C78 | 1.395923 |
| C77 | C81 | 1.396281 |
| C77 | H79 | 1.090825 |
| C78 | H80 | 1.090650 |
| C78 | C82 | 1.396862 |
| N83 | C85 | 1.319105 |
| N84 | C86 | 1.314630 |
| C85 | N87 | 1.371418 |
| C85 | C107 | 1.458495 |
| C86 | C108 | 1.454828 |
| C86 | N88 | 1.380755 |
| N87 | C89 | 1.370992 |
| N88 | C90 | 1.380501 |
| C89 | C91 | 1.458566 |
| C89 | N109 | 1.318997 |
| C90 | N110 | 1.314823 |
| C90 | C92 | 1.454858 |
| C91 | C107 | 1.409938 |
| C91 | C93 | 1.396518 |
| C92 | C94 | 1.396972 |
| C92 | C108 | 1.407603 |
| C93 | C97 | 1.396522 |
| C93 | H95 | 1.090904 |
| C94 | H96 | 1.090655 |
| C94 | C98 | 1.395839 |
| C97 | C101 | 1.410461 |
| C97 | H99 | 1.092955 |
| C98 | H100 | 1.092787 |
| C98 | C102 | 1.411064 |
| C101 | C103 | 1.396493 |
| C101 | H114 | 1.092955 |
| C102 | H115 | 1.092794 |
| C102 | C104 | 1.395847 |
| C103 | C107 | 1.396759 |
| C103 | H105 | 1.090914 |
| C104 | C108 | 1.396976 |
| C104 | H106 | 1.090667 |
| O116 | H118 | 0.964603 |
| O116 | H125 | 1.103820 |
| O117 | H119 | 1.091418 |
| O120 | H122 | 0.960915 |
| O120 | H121 | 1.184331 |
| H121 | O123 | 1.237431 |
| O123 | H124 | 0.961442 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6217.47608548430890 | Eh |
| Nuclear Repulsion | 19865.32311045253300 | Eh |
| Electronic Energy | -26082.79911221397560 | Eh |
| One Electron Energy | -48140.86678058411781 | Eh |
| Two Electron Energy | 22058.06766837014220 | Eh |
| Potential Energy | -12399.97456296845667 | Eh |
| Kinetic Energy | 6182.49847748414777 | Eh |
| Virial Ratio | 2.00565751987284 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.655404103 | 7.072802510 | 0.417398407 |
| y | 5.108394045 | -5.598797306 | -0.490403261 |
| z | 18.279333949 | -21.864157219 | -3.584823271 |
| μ [Debye] | 9.257755459 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6217.47608548 | Eh |
| Dispersion correction | -0.46885614 | Eh |
| Final Single Point Energy | -6217.94574641 | Eh |
| Nuclear Repulsion | 19865.32311045 | Eh |
| Zero point vibrational energy | 0.90951333 | Eh |
| <S^2> | 1.513 | (expected value: 0.75) |
| Total enthalpy | -6216.97038195 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.10526933 | Eh |
| Rotational entropy | 0.01936864 | Eh |
| Translational entropy | 0.02241491 | Eh |
| Final entropy | 0.14770734 | Eh |
| Final Gibbs free energy | -6217.11795089 | Eh |
Report data
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