Title: /[Mn(Cor)(NtClPh)] Triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/227
Program: TURBOMOLE 6.4
Author: Alcover, Gerard
Formula: C 25 H 13 Cl 3 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 1.950636
Mn1 N9 1.949191
Mn1 N10 1.934571
Mn1 N11 1.921834
Mn1 N2 1.701168
N2 C3 1.354259
C3 C5 1.427045
C3 C4 1.426896
C4 Cl47 1.733941
C4 C6 1.390214
C5 Cl46 1.735089
C5 C7 1.389167
C6 C8 1.395271
C6 H43 1.088203
C7 C8 1.396193
C7 H44 1.088173
C8 Cl45 1.741144
N9 C21 1.390431
N9 C28 1.386763
N10 C22 1.396858
N10 C27 1.395422
N11 C26 1.385004
N11 C23 1.380717
N12 C25 1.373291
N12 C24 1.370151
C13 C21 1.435647
C13 C20 1.373563
C13 H34 1.086771
C14 C22 1.434320
C14 C19 1.372740
C14 H33 1.086925
C15 C23 1.421440
C15 C18 1.388565
C15 H32 1.086197
C16 C24 1.426610
C16 C17 1.387605
C16 H31 1.086157
C17 C25 1.435969
C17 H30 1.086742
C18 C26 1.431019
C18 H29 1.086747
C19 C27 1.432880
C19 H36 1.086680
C20 C28 1.435003
C20 H35 1.086584
C21 C37 1.398332
C22 C39 1.399640
C23 C24 1.414127
C25 C39 1.394762
C26 C37 1.393467
C27 C41 1.393594
C28 C41 1.395309
C37 H38 1.089682
C39 H40 1.089698
C41 H42 1.090180

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 -11.697260 11.970854 0.273594
y 6.088604 -6.173990 -0.085386
z 564.984415 -565.398685 -0.414270
μ [Debye] 1.2804

Quadrupole moment

NUC ELEC TOTAL
xx 3195.391871 -3348.056584 -152.664712
yy 4166.874677 -4314.770051 -147.895375
zz 7276.324959 -7447.382662 -171.057703
xy -9.728608 10.400072 0.671463
xz 1617.219100 -1611.453702 5.765398
yz 21.842619 -21.951706 -0.109088
1/3 trace -157.205930
Anisotropy 23.449495

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 138
Occupied orbitals beta 136
Secondary orbitals alpha 1026
Secondary orbitals beta 1028
Number of basis functions 1164

Final results

Total energy b-p -3766.854550687 Eh
Multiplicity (from alpha-beta) 3
<S^2> 2.144 (expected value: 2.000)


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