GENERAL INFO
| Title: | /Single-point TS3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500977 |
| 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 | N5 | 1.956055 |
| Fe1 | N31 | 1.958758 |
| Fe1 | O116 | 2.011070 |
| Fe1 | N111 | 1.676701 |
| Fe1 | N87 | 1.980414 |
| Fe1 | N59 | 1.974065 |
| Fe2 | N88 | 1.956899 |
| Fe2 | N111 | 1.651653 |
| Fe2 | N6 | 1.984114 |
| Fe2 | N32 | 1.957278 |
| Fe2 | N60 | 1.951854 |
| C3 | N5 | 1.370197 |
| C3 | C25 | 1.465996 |
| C3 | N109 | 1.319849 |
| C4 | N110 | 1.318770 |
| C4 | C26 | 1.461202 |
| C4 | N6 | 1.371340 |
| N5 | C7 | 1.371491 |
| N6 | C8 | 1.371726 |
| C7 | C9 | 1.465357 |
| C7 | N27 | 1.318223 |
| C8 | N28 | 1.318429 |
| C8 | C10 | 1.461226 |
| C9 | C11 | 1.392633 |
| C9 | C25 | 1.407250 |
| C10 | C12 | 1.395104 |
| C10 | C26 | 1.408520 |
| C11 | C15 | 1.400763 |
| C11 | H13 | 1.090727 |
| C12 | C16 | 1.398232 |
| C12 | H14 | 1.090900 |
| C15 | C19 | 1.406195 |
| C15 | H17 | 1.092893 |
| C16 | H18 | 1.092931 |
| C16 | C20 | 1.408825 |
| C19 | C21 | 1.400801 |
| C19 | H112 | 1.092904 |
| C20 | H113 | 1.092950 |
| C20 | C22 | 1.398240 |
| C21 | C25 | 1.392572 |
| C21 | H23 | 1.090812 |
| C22 | H24 | 1.090866 |
| C22 | C26 | 1.395109 |
| N27 | C29 | 1.323009 |
| N28 | C30 | 1.317447 |
| C29 | C53 | 1.465225 |
| C29 | N31 | 1.363911 |
| C30 | C54 | 1.459743 |
| C30 | N32 | 1.377289 |
| N31 | C33 | 1.372025 |
| N32 | C34 | 1.375730 |
| C33 | C35 | 1.466051 |
| C33 | N55 | 1.317980 |
| C34 | N56 | 1.317105 |
| C34 | C36 | 1.459215 |
| C35 | C53 | 1.406607 |
| C35 | C37 | 1.391978 |
| C36 | C38 | 1.395503 |
| C36 | C54 | 1.407660 |
| C37 | C41 | 1.401123 |
| C37 | H39 | 1.090891 |
| C38 | H40 | 1.090728 |
| C38 | C42 | 1.397636 |
| C41 | H43 | 1.092967 |
| C41 | C45 | 1.406008 |
| C42 | H44 | 1.092928 |
| C42 | C46 | 1.409377 |
| C45 | C49 | 1.400772 |
| C45 | H47 | 1.092883 |
| C46 | C50 | 1.397562 |
| C46 | H48 | 1.092927 |
| C49 | C53 | 1.392528 |
| C49 | H51 | 1.090779 |
| C50 | C54 | 1.395568 |
| C50 | H52 | 1.090833 |
| N55 | C57 | 1.317039 |
| N56 | C58 | 1.317696 |
| C57 | C81 | 1.466657 |
| C57 | N59 | 1.373274 |
| C58 | N60 | 1.375922 |
| C58 | C82 | 1.459362 |
| N59 | C61 | 1.357932 |
| N60 | C62 | 1.376649 |
| C61 | C63 | 1.468106 |
| C61 | N83 | 1.324919 |
| C62 | C64 | 1.459126 |
| C62 | N84 | 1.317397 |
| C63 | C81 | 1.407034 |
| C63 | C65 | 1.391675 |
| C64 | C66 | 1.395562 |
| C64 | C82 | 1.407583 |
| C65 | C69 | 1.401572 |
| C65 | H67 | 1.090893 |
| C66 | C70 | 1.397661 |
| C66 | H68 | 1.090737 |
| C69 | C73 | 1.405482 |
| C69 | H71 | 1.092936 |
| C70 | H72 | 1.092941 |
| C70 | C74 | 1.409318 |
| C73 | H75 | 1.092929 |
| C73 | C77 | 1.401444 |
| C74 | C78 | 1.397672 |
| C74 | H76 | 1.092937 |
| C77 | C81 | 1.391703 |
| C77 | H79 | 1.090841 |
| C78 | H80 | 1.090750 |
| C78 | C82 | 1.395481 |
| N83 | C85 | 1.316781 |
| N84 | C86 | 1.317495 |
| C85 | N87 | 1.368572 |
| C85 | C107 | 1.468821 |
| C86 | N88 | 1.375429 |
| C86 | C108 | 1.458812 |
| N87 | C89 | 1.362944 |
| N88 | C90 | 1.378009 |
| C89 | C91 | 1.467958 |
| C89 | N109 | 1.321438 |
| C90 | N110 | 1.317334 |
| C90 | C92 | 1.459606 |
| C91 | C93 | 1.391680 |
| C91 | C107 | 1.407229 |
| C92 | C94 | 1.395792 |
| C92 | C108 | 1.407805 |
| C93 | H95 | 1.090803 |
| C93 | C97 | 1.401699 |
| C94 | C98 | 1.397467 |
| C94 | H96 | 1.090833 |
| C97 | C101 | 1.405333 |
| C97 | H99 | 1.092919 |
| C98 | H100 | 1.092932 |
| C98 | C102 | 1.409563 |
| C101 | C103 | 1.401794 |
| C101 | H114 | 1.092926 |
| C102 | H115 | 1.092942 |
| C102 | C104 | 1.397524 |
| C103 | H105 | 1.090832 |
| C103 | C107 | 1.391508 |
| C104 | H106 | 1.090763 |
| C104 | C108 | 1.395783 |
| O116 | H117 | 0.962321 |
| O116 | H121 | 1.214975 |
| O118 | H120 | 0.966881 |
| O118 | O119 | 1.426549 |
| O119 | H121 | 1.205076 |
Solvation input
| CPCM Dielectric | -0.08823279973564Eh |
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 | -6143.05509127683945 | Eh |
| Nuclear Repulsion | 19277.86394711440153 | Eh |
| Electronic Energy | -25420.84194136930819 | Eh |
| One Electron Energy | -46876.28171745345753 | Eh |
| Two Electron Energy | 21455.43977608414934 | Eh |
| Potential Energy | -12265.38547094733622 | Eh |
| Kinetic Energy | 6122.33037967049677 | Eh |
| Virial Ratio | 2.00338510180293 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.096805515 | -0.361944856 | 0.734860658 |
| y | 2.537472873 | -3.649922154 | -1.112449281 |
| z | 6.399519165 | -10.471068936 | -4.071549772 |
| μ [Debye] | 10.889782052 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6143.05509128 | Eh |
| Dispersion correction | -0.45994596 | Eh |
| Final Single Point Energy | -6143.51503723 | Eh |
| CPCM Dielectric | -0.0882328 | Eh |
| Nuclear Repulsion | 19277.86394711 | Eh |
| <S^2> | 1.359 | (expected value: 0) |
Report data
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