Title: /[Mn(Cz)(NMes)] Triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/224
Program: TURBOMOLE 6.4
Author: Alcover, Gerard
Formula: C 25 H 19 Mn 1 N 8
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 1.931844
Mn1 N9 1.913287
Mn1 N10 1.899570
Mn1 N11 1.899254
Mn1 N2 1.691829
N2 C3 1.361368
C3 C5 1.432029
C3 C4 1.430818
C4 C43 1.501693
C4 C6 1.393056
C5 C39 1.501513
C5 C7 1.392184
C6 C8 1.401794
C6 H37 1.093364
C7 C8 1.402245
C7 H38 1.093351
C8 C47 1.505025
N9 C21 1.392859
N9 C28 1.387556
N10 C22 1.400846
N10 C27 1.397417
N11 C23 1.380237
N11 C26 1.377277
N12 C24 1.373627
N12 C25 1.368986
C13 C21 1.445571
C13 C20 1.370020
C13 H34 1.085826
C14 C22 1.441992
C14 C19 1.371300
C14 H33 1.085932
C15 C23 1.429526
C15 C18 1.386937
C15 H32 1.086182
C16 C24 1.434392
C16 C17 1.384594
C16 H31 1.086156
C17 C25 1.444184
C17 H30 1.086049
C18 C26 1.439633
C18 H29 1.086097
C19 C27 1.440500
C19 H36 1.085842
C20 C28 1.444137
C20 H35 1.085683
C21 N52 1.334056
C22 N51 1.333479
C23 C24 1.416559
C25 N51 1.336229
C26 N52 1.336814
C27 N53 1.331254
C28 N53 1.331851
C39 H41 1.100134
C39 H40 1.100013
C39 H42 1.097368
C43 H44 1.099998
C43 H45 1.099739
C43 H46 1.097519
C47 H48 1.102523
C47 H50 1.098762
C47 H49 1.098564

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 -41.123890 41.029627 -0.094263
y 11.973361 -11.534518 0.438843
z 382.579796 -381.799788 0.780008
μ [Debye] 2.2874

Quadrupole moment

NUC ELEC TOTAL
xx 2990.190394 -3139.008532 -148.818138
yy 3576.056996 -3717.548693 -141.491697
zz 5587.960930 -5727.501502 -139.540571
xy 48.180400 -52.918274 -4.737874
xz 1370.427377 -1363.777979 6.649398
yz -122.051956 118.896981 -3.154976
1/3 trace -143.283469
Anisotropy 17.367379

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 126
Occupied orbitals beta 124
Secondary orbitals alpha 1056
Secondary orbitals beta 1058
Number of basis functions 1182

Final results

Total energy b-p -2554.016150579 Eh
Multiplicity (from alpha-beta) 3
<S^2> 2.102 (expected value: 2.000)


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