GENERAL INFO
| Title: | /Frequency TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500993 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C65H36Fe2N17O |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N5 | 1.978542 |
| Fe1 | N111 | 1.684031 |
| Fe1 | N31 | 1.969155 |
| Fe1 | N59 | 1.974209 |
| Fe1 | N87 | 1.975849 |
| Fe1 | O116 | 1.889976 |
| Fe2 | N88 | 1.958404 |
| Fe2 | N32 | 1.959081 |
| Fe2 | N6 | 1.959097 |
| Fe2 | N60 | 1.958680 |
| Fe2 | N111 | 1.601129 |
| C3 | N5 | 1.367431 |
| C3 | C25 | 1.461844 |
| C3 | N109 | 1.319848 |
| C4 | N110 | 1.315778 |
| C4 | C26 | 1.456361 |
| C4 | N6 | 1.378138 |
| N5 | C7 | 1.367941 |
| N6 | C8 | 1.378412 |
| C7 | C9 | 1.461426 |
| C7 | N27 | 1.319529 |
| C8 | C10 | 1.456481 |
| C8 | N28 | 1.315605 |
| C9 | C11 | 1.395563 |
| C9 | C25 | 1.409729 |
| C10 | C12 | 1.396649 |
| C10 | C26 | 1.407765 |
| C11 | H13 | 1.090996 |
| C11 | C15 | 1.397607 |
| C12 | C16 | 1.396224 |
| C12 | H14 | 1.090719 |
| C15 | C19 | 1.409406 |
| C15 | H17 | 1.093030 |
| C16 | H18 | 1.092887 |
| C16 | C20 | 1.410702 |
| C19 | H112 | 1.093026 |
| C19 | C21 | 1.397611 |
| C20 | C22 | 1.396236 |
| C20 | H113 | 1.092884 |
| C21 | C25 | 1.395548 |
| C21 | H23 | 1.090953 |
| C22 | C26 | 1.396664 |
| C22 | H24 | 1.090741 |
| N27 | C29 | 1.319160 |
| N28 | C30 | 1.315833 |
| C29 | N31 | 1.373163 |
| C29 | C53 | 1.459395 |
| C30 | C54 | 1.456338 |
| C30 | N32 | 1.378185 |
| N31 | C33 | 1.372630 |
| N32 | C34 | 1.378280 |
| C33 | C35 | 1.459244 |
| C33 | N55 | 1.319280 |
| C34 | N56 | 1.315887 |
| C34 | C36 | 1.456344 |
| C35 | C37 | 1.396517 |
| C35 | C53 | 1.409892 |
| C36 | C38 | 1.396729 |
| C36 | C54 | 1.407844 |
| C37 | C41 | 1.396644 |
| C37 | H39 | 1.090923 |
| C38 | H40 | 1.090726 |
| C38 | C42 | 1.396182 |
| C41 | H43 | 1.093019 |
| C41 | C45 | 1.410354 |
| C42 | H44 | 1.092898 |
| C42 | C46 | 1.410773 |
| C45 | C49 | 1.396667 |
| C45 | H47 | 1.093030 |
| C46 | C50 | 1.396194 |
| C46 | H48 | 1.092888 |
| C49 | C53 | 1.396539 |
| C49 | H51 | 1.090918 |
| C50 | C54 | 1.396756 |
| C50 | H52 | 1.090740 |
| N55 | C57 | 1.319337 |
| N56 | C58 | 1.315729 |
| C57 | C81 | 1.461326 |
| C57 | N59 | 1.368521 |
| C58 | N60 | 1.378501 |
| C58 | C82 | 1.456366 |
| N59 | C61 | 1.368008 |
| N60 | C62 | 1.378166 |
| C61 | N83 | 1.319459 |
| C61 | C63 | 1.461693 |
| C62 | C64 | 1.456260 |
| C62 | N84 | 1.315826 |
| C63 | C81 | 1.409532 |
| C63 | C65 | 1.395538 |
| C64 | C66 | 1.396738 |
| C64 | C82 | 1.407817 |
| C65 | C69 | 1.397555 |
| C65 | H67 | 1.090921 |
| C66 | H68 | 1.090750 |
| C66 | C70 | 1.396181 |
| C69 | H71 | 1.093028 |
| C69 | C73 | 1.409384 |
| C70 | H72 | 1.092890 |
| C70 | C74 | 1.410772 |
| C73 | H75 | 1.093032 |
| C73 | C77 | 1.397566 |
| C74 | C78 | 1.396195 |
| C74 | H76 | 1.092899 |
| C77 | C81 | 1.395598 |
| C77 | H79 | 1.090975 |
| C78 | H80 | 1.090732 |
| C78 | C82 | 1.396739 |
| N83 | C85 | 1.319109 |
| N84 | C86 | 1.315552 |
| C85 | C107 | 1.462038 |
| C85 | N87 | 1.367743 |
| C86 | N88 | 1.378448 |
| C86 | C108 | 1.456377 |
| N87 | C89 | 1.367938 |
| N88 | C90 | 1.378498 |
| C89 | C91 | 1.461913 |
| C89 | N109 | 1.319079 |
| C90 | N110 | 1.315626 |
| C90 | C92 | 1.456357 |
| C91 | C93 | 1.395504 |
| C91 | C107 | 1.409489 |
| C92 | C94 | 1.396681 |
| C92 | C108 | 1.407736 |
| C93 | C97 | 1.397632 |
| C93 | H95 | 1.090962 |
| C94 | H96 | 1.090732 |
| C94 | C98 | 1.396221 |
| C97 | C101 | 1.409300 |
| C97 | H99 | 1.093020 |
| C98 | H100 | 1.092884 |
| C98 | C102 | 1.410712 |
| C101 | C103 | 1.397651 |
| C101 | H114 | 1.093022 |
| C102 | H115 | 1.092888 |
| C102 | C104 | 1.396201 |
| C103 | C107 | 1.395519 |
| C103 | H105 | 1.090974 |
| C104 | H106 | 1.090725 |
| C104 | C108 | 1.396653 |
| O116 | H121 | 0.966408 |
| C117 | H120 | 1.076680 |
| C117 | H119 | 1.078252 |
| C117 | H118 | 1.077059 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6028.69000955653610 | Eh |
| Nuclear Repulsion | 18743.65497458206664 | Eh |
| Electronic Energy | -24772.34493218638454 | Eh |
| One Electron Energy | -45639.65113339893287 | Eh |
| Two Electron Energy | 20867.30620121254833 | Eh |
| Potential Energy | -12023.03462154415865 | Eh |
| Kinetic Energy | 5994.34461198762256 | Eh |
| Virial Ratio | 2.00572963347823 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.875633748 | 1.017019593 | 0.141385845 |
| y | -3.601953325 | 3.756093836 | 0.154140510 |
| z | 14.891500013 | -15.965719230 | -1.074219217 |
| μ [Debye] | 2.781726104 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6028.69000956 | Eh |
| Dispersion correction | -0.45405752 | Eh |
| Final Single Point Energy | -6029.14692671 | Eh |
| Nuclear Repulsion | 18743.65497458 | Eh |
| Zero point vibrational energy | 0.88522389 | Eh |
| <S^2> | 1.69 | (expected value: 0.75) |
| Total enthalpy | -6028.19760152 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.10308271 | Eh |
| Rotational entropy | 0.01931435 | Eh |
| Translational entropy | 0.02237012 | Eh |
| Final entropy | 0.14542163 | Eh |
| Final Gibbs free energy | -6028.3413215 | Eh |
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