GENERAL INFO
| Title: | fe2n4_1prime_b3lypd3_sp_quintet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322199 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C44H48Fe2N8 |
| 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 | N5 | 1.971363 |
| Fe1 | N8 | 2.194258 |
| Fe1 | Fe2 | 2.507156 |
| Fe1 | N7 | 2.067540 |
| Fe2 | N6 | 1.965355 |
| Fe2 | N9 | 2.199360 |
| Fe2 | N3 | 2.069387 |
| N3 | C22 | 1.416442 |
| N3 | C13 | 1.402469 |
| N4 | C27 | 1.479991 |
| N4 | C11 | 1.447862 |
| N4 | C34 | 1.466518 |
| N5 | C16 | 1.386219 |
| N5 | C19 | 1.386358 |
| N6 | C21 | 1.383190 |
| N6 | C12 | 1.386420 |
| N7 | C30 | 1.400785 |
| N7 | C24 | 1.421923 |
| N8 | C42 | 1.453279 |
| N8 | C51 | 1.482141 |
| N8 | C50 | 1.469688 |
| N9 | C17 | 1.456111 |
| N9 | C41 | 1.471296 |
| N9 | C44 | 1.480491 |
| N10 | C47 | 1.465317 |
| N10 | C38 | 1.476870 |
| N10 | C14 | 1.442697 |
| C11 | C16 | 1.421195 |
| C11 | C20 | 1.388374 |
| C12 | C15 | 1.404668 |
| C12 | C14 | 1.423394 |
| C13 | C18 | 1.403249 |
| C13 | C17 | 1.410926 |
| C14 | C52 | 1.388850 |
| C15 | H55 | 1.080850 |
| C15 | C53 | 1.389193 |
| C16 | C26 | 1.405460 |
| C17 | C45 | 1.388996 |
| C18 | C23 | 1.385901 |
| C18 | H56 | 1.082263 |
| C19 | C36 | 1.405219 |
| C19 | C22 | 1.422317 |
| C20 | H57 | 1.081200 |
| C20 | C28 | 1.392904 |
| C21 | C25 | 1.406741 |
| C21 | C24 | 1.422493 |
| C22 | C33 | 1.395808 |
| C23 | H58 | 1.083337 |
| C23 | C37 | 1.391721 |
| C24 | C46 | 1.395537 |
| C25 | C35 | 1.387238 |
| C25 | H59 | 1.081303 |
| C26 | C39 | 1.388367 |
| C26 | H60 | 1.080409 |
| C27 | H62 | 1.096781 |
| C27 | H61 | 1.083727 |
| C27 | H63 | 1.089708 |
| C28 | H64 | 1.082159 |
| C28 | C39 | 1.388473 |
| C29 | H65 | 1.082618 |
| C29 | C43 | 1.390290 |
| C29 | C33 | 1.390488 |
| C30 | C32 | 1.403316 |
| C30 | C42 | 1.413048 |
| C31 | H66 | 1.082444 |
| C31 | C46 | 1.389771 |
| C31 | C35 | 1.391246 |
| C32 | H67 | 1.081939 |
| C32 | C40 | 1.387008 |
| C33 | H68 | 1.082962 |
| C34 | H71 | 1.086951 |
| C34 | H69 | 1.087708 |
| C34 | H70 | 1.097399 |
| C35 | H72 | 1.083259 |
| C36 | C43 | 1.388904 |
| C36 | H73 | 1.081011 |
| C37 | C45 | 1.389940 |
| C37 | H74 | 1.081942 |
| C38 | H98 | 1.097588 |
| C38 | H75 | 1.084012 |
| C38 | H76 | 1.090124 |
| C39 | H77 | 1.083418 |
| C40 | H78 | 1.083310 |
| C40 | C49 | 1.390663 |
| C41 | H79 | 1.084417 |
| C41 | H80 | 1.095788 |
| C41 | H81 | 1.089904 |
| C42 | C48 | 1.387118 |
| C43 | H82 | 1.083210 |
| C44 | H84 | 1.095903 |
| C44 | H85 | 1.086567 |
| C44 | H83 | 1.089402 |
| C45 | H86 | 1.081831 |
| C46 | H87 | 1.083464 |
| C47 | H99 | 1.098202 |
| C47 | H88 | 1.087614 |
| C47 | H89 | 1.086571 |
| C48 | H90 | 1.081806 |
| C48 | C49 | 1.390923 |
| C49 | H91 | 1.081821 |
| C50 | H94 | 1.090442 |
| C50 | H93 | 1.095837 |
| C50 | H92 | 1.083252 |
| C51 | H97 | 1.086688 |
| C51 | H95 | 1.090373 |
| C51 | H96 | 1.095536 |
| C52 | C54 | 1.393480 |
| C52 | H100 | 1.081192 |
| C53 | C54 | 1.387949 |
| C53 | H101 | 1.083387 |
| C54 | H102 | 1.082248 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.056039 | -6.975811 | 0.080228 |
| y | -17.842015 | 16.944813 | -0.897202 |
| z | 0.916277 | -1.217739 | -0.301462 |
| μ [Debye] | 2.4144 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10277.432473 | -10523.575439 | -246.142966 |
| yy | 7596.300322 | -7841.612257 | -245.311935 |
| zz | 7497.399726 | -7747.834324 | -250.434598 |
| xy | -82.789957 | 81.893135 | -0.896822 |
| xz | 33.147224 | -23.115879 | 10.031345 |
| yz | 5.517321 | -3.715768 | 1.801553 |
| 1/3 trace | -247.296499 |
| Anisotropy | 18.349618 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 212 |
| Occupied orbitals beta | 208 |
| Secondary orbitals alpha | 1778 |
| Secondary orbitals beta | 1782 |
| Number of basis functions | 1990 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy b3-lyp | -4670.563608869 | Eh |
| D3 Dispersion correction | -0.196689012 | |
| Multiplicity (from alpha-beta) | 5 | |
| <S^2> | 7.150 | (expected value: 6.000) |
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