GENERAL INFO

Title: /Chapter_3/PBE0 Fe(phen)3_2+_LS_PBE0
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/213
Program: TURBOMOLE 6.3
Author: Saureu, Sergi
Formula: C 36 H 24 Fe 1 N 6
Calculation type: Geometry optimization
Method(s): DFT (pbe0, ri-j, gridsize:m3)

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 2
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Fe1 N5 2.004037
Fe1 N6 2.004037
Fe1 N2 2.004017
Fe1 N3 2.004017
Fe1 N4 2.003445
Fe1 N7 2.003445
N2 C11 1.353644
N2 C31 1.323431
N3 C8 1.353644
N3 C18 1.323431
N4 C12 1.353654
N4 C26 1.323383
N5 C9 1.353620
N5 C14 1.323412
N6 C10 1.353620
N6 C30 1.323412
N7 C13 1.353654
N7 C22 1.323383
C8 C9 1.421899
C8 C21 1.404024
C9 C17 1.403863
C10 C11 1.421899
C10 C34 1.403863
C11 C37 1.404024
C12 C13 1.421904
C12 C29 1.404055
C13 C25 1.404055
C14 C15 1.397639
C14 H67 1.082679
C15 C16 1.372737
C15 H66 1.082369
C16 C17 1.403985
C16 H65 1.084263
C17 C42 1.428059
C18 C19 1.397720
C18 H60 1.082572
C19 C20 1.372804
C19 H61 1.082337
C20 C21 1.404194
C20 H62 1.084220
C21 C43 1.428030
C22 C23 1.397711
C22 H59 1.082723
C23 C24 1.372883
C23 H58 1.082375
C24 C25 1.404075
C24 H57 1.084257
C25 C39 1.428227
C26 C27 1.397711
C26 H56 1.082723
C27 C28 1.372883
C27 H55 1.082375
C28 C29 1.404075
C28 H52 1.084257
C29 C38 1.428227
C30 C32 1.397639
C30 H44 1.082679
C31 C35 1.397720
C31 H51 1.082572
C32 C33 1.372737
C32 H45 1.082369
C33 C34 1.403985
C33 H46 1.084263
C34 C40 1.428059
C35 C36 1.372804
C35 H50 1.082337
C36 C37 1.404194
C36 H49 1.084220
C37 C41 1.428030
C38 C39 1.355146
C38 H53 1.083861
C39 H54 1.083861
C40 C41 1.355032
C40 H47 1.083886
C41 H48 1.083920
C42 C43 1.355032
C42 H64 1.083886
C43 H63 1.083920

JOB |

Population analysis

MULLIKEN charges from total density

Electrostatic moments

Charge
2.000000

Dipole moment

NUC ELEC TOTAL
x -0.474033 0.476828 0.002795
y 0.000217 -0.000221 -0.000005
z 0.000020 -0.000019 0.000001
μ [Debye] 0.0071

Quadrupole moment

NUC ELEC TOTAL
xx 6523.497885 -6626.238933 -102.741048
yy 6484.552416 -6587.802452 -103.250036
zz 3229.248046 -3357.852861 -128.604814
xy 0.000334 -0.000286 0.000048
xz -0.007458 0.007478 0.000020
yz 11.492923 -11.288114 0.204808
1/3 trace -111.531966
Anisotropy 25.615522

Orbitals specifications

Serial 1
Label a
Occupied orbitals 153
Secondary orbitals 1338
Number of basis functions 1491

Final results

Total energy pbe0 -2976.643415998 Eh


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