GENERAL INFO

Title: /Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_HS_B3LYP_STAR
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/204
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 6

Bond distances

Atom1 Atom2 Distance
C1 C3 1.382635
C1 N50 1.343058
C1 H24 1.084183
C2 C4 1.382626
C2 N51 1.343048
C2 H25 1.084199
C3 C6 1.393517
C3 H26 1.083150
C4 C5 1.393527
C4 H27 1.083150
C5 C7 1.385530
C5 H28 1.084447
C6 C8 1.385523
C6 H29 1.084443
C7 C10 1.394792
C7 H30 1.084613
C8 C9 1.394785
C8 H31 1.084614
C9 C11 1.506264
C9 N50 1.336768
C10 C12 1.506301
C10 N51 1.336733
C11 N52 1.456322
C11 H34 1.100716
C11 H32 1.097708
C12 N53 1.456360
C12 H35 1.100718
C12 H33 1.097686
C13 C19 1.511282
C13 C15 1.415250
C13 N52 1.325206
C14 C20 1.511285
C14 C16 1.415290
C14 N53 1.325121
C15 C17 1.387892
C15 H36 1.081343
C16 C18 1.387911
C16 H37 1.081344
C17 C21 1.503066
C17 O54 1.284962
C18 C22 1.503065
C18 O55 1.285010
C19 H42 1.095043
C19 H40 1.094688
C19 H38 1.088345
C20 H43 1.095050
C20 H41 1.094686
C20 H39 1.088346
C21 H46 1.094285
C21 H48 1.094269
C21 H44 1.089890
C22 H47 1.094284
C22 H49 1.094266
C22 H45 1.089891
Fe23 N50 2.205860
Fe23 N51 2.205607
Fe23 N53 2.126195
Fe23 N52 2.126137
Fe23 O55 1.952586
Fe23 O54 1.952430

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x 12589.150084 -12532.868876 56.281208
y 8899.921929 -8859.670709 40.251220
z -8824.673485 8786.576363 -38.097122
μ [Debye] 200.7678

Quadrupole moment

NUC ELEC TOTAL
xx 698322.387813 -695257.685093 3064.702719
yy 350501.057477 -348982.754842 1518.302635
zz 344787.266404 -343435.866506 1351.399898
xy 491160.101464 -488901.512224 2258.589240
xz -487393.468680 485249.561343 -2143.907337
yz -344548.479184 343009.553183 -1538.926001
1/3 trace 1978.135084
Anisotropy 6234.972328

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 116
Occupied orbitals beta 111
Secondary orbitals alpha 953
Secondary orbitals beta 958
Number of basis functions 1069

Final results

Total energy b3-lyp_own 0.15 1.0 -2485.798795500 Eh
Multiplicity (from alpha-beta) 6
<S^2> 8.761 (expected value: 8.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License