GENERAL INFO
| Title: | fe2n2s2_b3lypd3_sp_quintet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322210 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C40H36Fe2N4S4 |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 5 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | S4 | 2.469948 |
| Fe1 | N11 | 1.992380 |
| Fe1 | N6 | 2.049356 |
| Fe2 | S3 | 2.470121 |
| Fe2 | N7 | 1.992128 |
| Fe2 | N8 | 2.049207 |
| S3 | C38 | 1.827136 |
| S3 | C23 | 1.787122 |
| S4 | C28 | 1.827243 |
| S4 | C32 | 1.787034 |
| S5 | C17 | 1.782029 |
| S5 | C39 | 1.827288 |
| N6 | C10 | 1.425425 |
| N6 | C14 | 1.397086 |
| N7 | C22 | 1.388760 |
| N7 | C9 | 1.379298 |
| N8 | C31 | 1.425683 |
| N8 | C13 | 1.397111 |
| C9 | C17 | 1.421760 |
| C9 | C20 | 1.410930 |
| C10 | C22 | 1.416401 |
| C10 | C41 | 1.394166 |
| N11 | C15 | 1.388722 |
| N11 | C26 | 1.379300 |
| C12 | H60 | 1.082186 |
| C12 | C27 | 1.382476 |
| C12 | C13 | 1.407313 |
| C13 | C23 | 1.412364 |
| C14 | C29 | 1.407353 |
| C14 | C32 | 1.412465 |
| C15 | C18 | 1.406819 |
| C15 | C31 | 1.416489 |
| C16 | C17 | 1.391750 |
| C16 | H61 | 1.083036 |
| C16 | C35 | 1.388197 |
| C18 | H62 | 1.081253 |
| C18 | C30 | 1.387745 |
| C19 | C33 | 1.388836 |
| C19 | C31 | 1.394170 |
| C19 | H63 | 1.083078 |
| C20 | C36 | 1.384799 |
| C20 | H64 | 1.080644 |
| C21 | H65 | 1.082805 |
| C21 | C23 | 1.394465 |
| C21 | C24 | 1.385552 |
| C22 | C42 | 1.406772 |
| C24 | H66 | 1.082006 |
| C24 | C27 | 1.395500 |
| C25 | H83 | 1.083361 |
| C25 | C29 | 1.382472 |
| C25 | C43 | 1.395483 |
| C26 | C44 | 1.421799 |
| C26 | C34 | 1.410968 |
| C27 | H67 | 1.083356 |
| C28 | H69 | 1.087472 |
| C28 | H84 | 1.088360 |
| C28 | H68 | 1.089834 |
| C29 | H70 | 1.082205 |
| C30 | H71 | 1.083237 |
| C30 | C33 | 1.392531 |
| C32 | C45 | 1.394452 |
| C33 | H72 | 1.082220 |
| C34 | C37 | 1.384813 |
| C34 | H73 | 1.080648 |
| C35 | H74 | 1.081851 |
| C35 | C36 | 1.393562 |
| C36 | H75 | 1.083759 |
| C37 | C46 | 1.393523 |
| C37 | H76 | 1.083759 |
| C38 | H77 | 1.089835 |
| C38 | H79 | 1.087473 |
| C38 | H78 | 1.088395 |
| C39 | H81 | 1.087998 |
| C39 | H80 | 1.088407 |
| C39 | H82 | 1.088070 |
| S40 | C47 | 1.827294 |
| S40 | C44 | 1.781908 |
| C41 | C48 | 1.388789 |
| C41 | H85 | 1.083093 |
| C42 | H86 | 1.081274 |
| C42 | C49 | 1.387718 |
| C43 | H51 | 1.082002 |
| C43 | C45 | 1.385572 |
| C44 | C50 | 1.391712 |
| C45 | H52 | 1.082827 |
| C46 | H53 | 1.081853 |
| C46 | C50 | 1.388196 |
| C47 | H56 | 1.088075 |
| C47 | H54 | 1.088405 |
| C47 | H55 | 1.087988 |
| C48 | H57 | 1.082227 |
| C48 | C49 | 1.392531 |
| C49 | H58 | 1.083237 |
| C50 | H59 | 1.083039 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.059543 | 0.063192 | 0.003649 |
| y | -22.732380 | 22.618142 | -0.114238 |
| z | -72.235776 | 71.879270 | -0.356506 |
| μ [Debye] | 0.9516 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11072.038106 | -11314.793501 | -242.755395 |
| yy | 7081.669166 | -7327.999191 | -246.330025 |
| zz | 7379.598560 | -7619.871115 | -240.272555 |
| xy | -31.170514 | 25.371865 | -5.798649 |
| xz | 3.719467 | -1.915759 | 1.803708 |
| yz | 100.504960 | -98.396030 | 2.108929 |
| 1/3 trace | -243.119325 |
| Anisotropy | 12.320451 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 212 |
| Occupied orbitals beta | 208 |
| Secondary orbitals alpha | 1606 |
| Secondary orbitals beta | 1610 |
| Number of basis functions | 1818 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy b3-lyp | -5884.652215954 | Eh |
| D3 Dispersion correction | -0.161829358 | |
| Multiplicity (from alpha-beta) | 5 | |
| <S^2> | 6.519 | (expected value: 6.000) |
Report data
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