GENERAL INFO
| Title: | fe2n4_1a_pbe0d3_sp_nonet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322203 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C44H48Fe2N8 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 9 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N8 | 2.204470 |
| Fe1 | N5 | 1.979432 |
| Fe1 | N7 | 2.013875 |
| Fe1 | Fe2 | 2.687327 |
| Fe2 | N6 | 1.981277 |
| Fe2 | N9 | 2.203192 |
| Fe2 | N3 | 2.014890 |
| N3 | C22 | 1.412269 |
| N3 | C13 | 1.393392 |
| N4 | C34 | 1.468042 |
| N4 | C27 | 1.481395 |
| N4 | C11 | 1.450761 |
| N5 | C19 | 1.388461 |
| N5 | C16 | 1.385970 |
| N6 | C21 | 1.388350 |
| N6 | C12 | 1.385929 |
| N7 | C24 | 1.412308 |
| N7 | C30 | 1.393206 |
| N8 | C51 | 1.479854 |
| N8 | C42 | 1.457657 |
| N8 | C50 | 1.471397 |
| N9 | C17 | 1.457975 |
| N9 | C44 | 1.479654 |
| N9 | C41 | 1.471505 |
| N10 | C47 | 1.467942 |
| N10 | C38 | 1.481227 |
| N10 | C14 | 1.450535 |
| C11 | C20 | 1.387193 |
| C11 | C16 | 1.423732 |
| C12 | C15 | 1.406182 |
| C12 | C14 | 1.423704 |
| C13 | C17 | 1.414072 |
| C13 | C18 | 1.406123 |
| C14 | C52 | 1.387249 |
| C15 | H55 | 1.080615 |
| C15 | C53 | 1.388205 |
| C16 | C26 | 1.406202 |
| C17 | C45 | 1.387418 |
| C18 | C23 | 1.386269 |
| C18 | H56 | 1.082000 |
| C19 | C36 | 1.406752 |
| C19 | C22 | 1.423284 |
| C20 | C28 | 1.393260 |
| C20 | H57 | 1.081263 |
| C21 | C25 | 1.406860 |
| C21 | C24 | 1.423176 |
| C22 | C33 | 1.398700 |
| C23 | H58 | 1.083475 |
| C23 | C37 | 1.391237 |
| C24 | C46 | 1.398525 |
| C25 | C35 | 1.387393 |
| C25 | H59 | 1.081377 |
| C26 | C39 | 1.388171 |
| C26 | H60 | 1.080634 |
| C27 | H62 | 1.095994 |
| C27 | H61 | 1.085075 |
| C27 | H63 | 1.090702 |
| C28 | C39 | 1.388838 |
| C28 | H64 | 1.081985 |
| C29 | H65 | 1.082690 |
| C29 | C43 | 1.391250 |
| C29 | C33 | 1.388315 |
| C30 | C32 | 1.405949 |
| C30 | C42 | 1.414060 |
| C31 | H66 | 1.082683 |
| C31 | C46 | 1.388321 |
| C31 | C35 | 1.391287 |
| C32 | H67 | 1.081999 |
| C32 | C40 | 1.386405 |
| C33 | H68 | 1.083366 |
| C34 | H70 | 1.096710 |
| C34 | H71 | 1.086350 |
| C34 | H69 | 1.088189 |
| C35 | H72 | 1.083144 |
| C36 | C43 | 1.387411 |
| C36 | H73 | 1.081450 |
| C37 | C45 | 1.390491 |
| C37 | H74 | 1.081897 |
| C38 | H98 | 1.096023 |
| C38 | H75 | 1.085057 |
| C38 | H76 | 1.090689 |
| C39 | H77 | 1.083443 |
| C40 | C49 | 1.391127 |
| C40 | H78 | 1.083474 |
| C41 | H81 | 1.089667 |
| C41 | H80 | 1.095804 |
| C41 | H79 | 1.083176 |
| C42 | C48 | 1.387268 |
| C43 | H82 | 1.083121 |
| C44 | H83 | 1.090116 |
| C44 | H84 | 1.096098 |
| C44 | H85 | 1.087437 |
| C45 | H86 | 1.082216 |
| C46 | H87 | 1.083373 |
| C47 | H88 | 1.088242 |
| C47 | H89 | 1.086290 |
| C47 | H99 | 1.096700 |
| C48 | C49 | 1.390672 |
| C48 | H90 | 1.082180 |
| C49 | H91 | 1.081896 |
| C50 | H93 | 1.095808 |
| C50 | H92 | 1.083125 |
| C50 | H94 | 1.089698 |
| C51 | H97 | 1.087440 |
| C51 | H96 | 1.096090 |
| C51 | H95 | 1.090196 |
| C52 | C54 | 1.393323 |
| C52 | H100 | 1.081296 |
| C53 | C54 | 1.388782 |
| C53 | H101 | 1.083463 |
| C54 | H102 | 1.081987 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.115132 | 0.106078 | -0.009054 |
| y | -4.557794 | 4.265419 | -0.292375 |
| z | -0.393620 | 0.340630 | -0.052989 |
| μ [Debye] | 0.7556 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10452.775323 | -10695.460211 | -242.684888 |
| yy | 7417.204342 | -7660.464577 | -243.260236 |
| zz | 7519.400640 | -7767.141515 | -247.740875 |
| xy | -299.265473 | 297.357598 | -1.907875 |
| xz | 128.582801 | -118.233471 | 10.349330 |
| yz | -24.428857 | 24.391034 | -0.037822 |
| 1/3 trace | -244.561999 |
| Anisotropy | 18.847684 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 214 |
| Occupied orbitals beta | 206 |
| Secondary orbitals alpha | 1776 |
| Secondary orbitals beta | 1784 |
| 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 pbe0 | -4669.066518581 | Eh |
| D3 Dispersion correction | -0.128123006 | |
| Multiplicity (from alpha-beta) | 9 | |
| <S^2> | 20.032 | (expected value: 20.000) |
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