GENERAL INFO

Title: fe2n4_1prime_b3lypd3_partial_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322228
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C44H48Fe2N8
Calculation type: Geometry optimization
Method(s): U-DFT (b3-lyp, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 9

Bond distances

Atom1 Atom2 Distance
Fe1 N5 1.971364
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 1.395809
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 6.981227 -6.909359 0.071869
y -17.590493 16.632287 -0.958206
z 1.047253 -1.148872 -0.101620
μ [Debye] 2.4560

Quadrupole moment

NUC ELEC TOTAL
xx 10277.429985 -10524.827393 -247.397408
yy 7596.279133 -7841.902218 -245.623086
zz 7497.400358 -7748.764167 -251.363809
xy -82.782592 81.591184 -1.191408
xz 33.149257 -23.234262 9.914995
yz 5.512376 -4.513568 0.998808
1/3 trace -248.128101
Anisotropy 18.113277

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 b3-lyp -4670.602524399 Eh
D3 Dispersion correction -0.196689013
Multiplicity (from alpha-beta) 9
<S^2> 20.032 (expected value: 20.000)


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