GENERAL INFO

Title: fe2n4_1a_b3lypd3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322229
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C44H48Fe2N8
Calculation type: Geometry optimization Minimum
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 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 1.457974
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 1.405950
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 1.390673
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 0.097737 -0.017394
y -4.557795 4.271489 -0.286306
z -0.393617 0.338460 -0.055157
μ [Debye] 0.7424

Quadrupole moment

NUC ELEC TOTAL
xx 10452.775315 -10698.960285 -246.184970
yy 7417.204317 -7663.661615 -246.457298
zz 7519.400644 -7770.345840 -250.945196
xy -299.265441 297.352554 -1.912887
xz 128.582814 -118.233246 10.349568
yz -24.428835 24.376621 -0.052214
1/3 trace -247.862488
Anisotropy 18.808611

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 -4670.607841029 Eh
D3 Dispersion correction -0.196628738
Zero point vibrational energy 0.8403053 Eh
Multiplicity (from alpha-beta) 9
<S^2> 20.030 (expected value: 20.000)

IR spectrum

Selected frequency :


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