Title: /Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_LS_B3LYP_STAR
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/203
Program: TURBOMOLE 6.6
Author: Saureu, Sergi
Formula: C 22 H 26 Fe 1 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (b3-lyp_own, 0.15, 1.0, gridsize:5)

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 1
Multiplicity 2

Bond distances

Atom1 Atom2 Distance
C1 C3 1.382956
C1 N50 1.343831
C1 H24 1.082190
C2 C4 1.382957
C2 N51 1.343837
C2 H25 1.082186
C3 C6 1.392032
C3 H26 1.083065
C4 C5 1.392023
C4 H27 1.083065
C5 C7 1.386015
C5 H28 1.084259
C6 C8 1.386018
C6 H29 1.084256
C7 C10 1.392249
C7 H30 1.084333
C8 C9 1.392254
C8 H31 1.084335
C9 C11 1.500964
C9 N50 1.342515
C10 C12 1.500971
C10 N51 1.342515
C11 N52 1.457256
C11 H32 1.101222
C11 H34 1.096797
C12 N53 1.457237
C12 H33 1.101232
C12 H35 1.096770
C13 C19 1.509791
C13 C15 1.410885
C13 N52 1.320825
C14 C20 1.509773
C14 C16 1.410947
C14 N53 1.320764
C15 C17 1.388821
C15 H36 1.081194
C16 C18 1.388756
C16 H37 1.081188
C17 C21 1.504975
C17 O54 1.285459
C18 C22 1.504959
C18 O55 1.285509
C19 H40 1.095471
C19 H42 1.094349
C19 H38 1.088559
C20 H41 1.095480
C20 H43 1.094337
C20 H39 1.088560
C21 H48 1.094081
C21 H46 1.093959
C21 H44 1.089868
C22 H49 1.094083
C22 H47 1.093966
C22 H45 1.089864
Fe23 N51 2.014291
Fe23 N50 2.014179
Fe23 N53 1.956387
Fe23 N52 1.956174
Fe23 O54 1.896348
Fe23 O55 1.896022

JOB |

Electrostatic moments

Charge

1.000000

Dipole moment

NUC ELEC TOTAL
x 12604.150547 -12547.672547 56.478000
y 8916.955026 -8876.475630 40.479396
z -8816.441026 8778.459301 -37.981724
μ [Debye] 201.2793

Quadrupole moment

NUC ELEC TOTAL
xx 699719.084704 -696632.201464 3086.883239
yy 351768.995787 -350231.521252 1537.474535
zz 343783.840520 -342444.152468 1339.688051
xy 493075.125014 -490792.908385 2282.216629
xz -487260.757103 485117.590220 -2143.166883
yz -344763.171632 343222.271466 -1540.900167
1/3 trace 1988.015275
Anisotropy 6266.928274

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 114
Occupied orbitals beta 113
Secondary orbitals alpha 955
Secondary orbitals beta 956
Number of basis functions 1069

Final results

Total energy b3-lyp_own 0.15 1.0 -2485.809352116 Eh
Multiplicity (from alpha-beta) 2
<S^2> 0.770 (expected value: 0.750)

IR spectrum

Selected frequency :


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