Title: /[Mn(Cor)(NMes)] Triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/222
Program: TURBOMOLE 6.4
Author: Alcover, Gerard
Formula: C 28 H 22 Mn 1 N 5
Calculation type: Geometry optimization
Method(s): U-DFT (b-p, 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 3

Bond distances

Atom1 Atom2 Distance
Mn1 N12 1.954409
Mn1 N9 1.953916
Mn1 N10 1.942376
Mn1 N11 1.928551
Mn1 N2 1.698294
N2 C3 1.359575
C3 C5 1.432149
C3 C4 1.430982
C4 C49 1.500978
C4 C6 1.393702
C5 C45 1.501648
C5 C7 1.392151
C6 C8 1.401059
C6 H43 1.093578
C7 C8 1.402377
C7 H44 1.093633
C8 C53 1.505540
N9 C21 1.390296
N9 C28 1.385284
N10 C22 1.395935
N10 C27 1.393284
N11 C26 1.382817
N11 C23 1.380274
N12 C25 1.371958
N12 C24 1.370324
C13 C21 1.436859
C13 C20 1.372852
C13 H34 1.086875
C14 C22 1.435008
C14 C19 1.373297
C14 H33 1.087028
C15 C23 1.421698
C15 C18 1.389418
C15 H32 1.086274
C16 C24 1.426899
C16 C17 1.387990
C16 H31 1.086280
C17 C25 1.436531
C17 H30 1.086877
C18 C26 1.431691
C18 H29 1.086834
C19 C27 1.434157
C19 H36 1.086776
C20 C28 1.436430
C20 H35 1.086709
C21 C37 1.398184
C22 C39 1.400040
C23 C24 1.415440
C25 C39 1.396596
C26 C37 1.396885
C27 C41 1.395854
C28 C41 1.396329
C37 H38 1.089868
C39 H40 1.089818
C41 H42 1.090306
C45 H46 1.101029
C45 H47 1.098920
C45 H48 1.097676
C49 H51 1.100755
C49 H50 1.099060
C49 H52 1.097659
C53 H54 1.102698
C53 H56 1.099079
C53 H55 1.098768

JOB |

Population analysis

MULLIKEN charges from total density

Unpaired electrons from D(alpha)-D(beta)

Electrostatic moments

Charge

0.000000

Dipole moment

NUC ELEC TOTAL
x -27.082073 27.408641 0.326567
y 4.261658 -4.346297 -0.084639
z 373.965937 -373.430515 0.535423
μ [Debye] 1.6085

Quadrupole moment

NUC ELEC TOTAL
xx 3147.542202 -3290.501031 -142.958829
yy 3734.948268 -3871.279763 -136.331494
zz 5368.338859 -5517.046118 -148.707259
xy 3.405197 -2.623447 0.781750
xz 1279.652217 -1272.866376 6.785842
yz -31.083770 30.915060 -0.168711
1/3 trace -142.665861
Anisotropy 15.972618

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 126
Occupied orbitals beta 124
Secondary orbitals alpha 1074
Secondary orbitals beta 1076
Number of basis functions 1200

Final results

Total energy b-p -2505.853231765 Eh
Multiplicity (from alpha-beta) 3
<S^2> 2.139 (expected value: 2.000)


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