Title: /[Mn(Cz)(NMes)] Singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/225
Program: TURBOMOLE 6.4
Author: Alcover, Gerard
Formula: C 25 H 19 Mn 1 N 8
Calculation type: Geometry optimization
Method(s): 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 1

Bond distances

Atom1 Atom2 Distance
Mn1 N9 1.908769
Mn1 N10 1.902386
Mn1 N12 1.896194
Mn1 N11 1.886893
Mn1 N2 1.606279
N2 C3 1.355952
C3 C5 1.428348
C3 C4 1.427971
C4 C43 1.500557
C4 C6 1.393196
C5 C39 1.500193
C5 C7 1.392409
C6 C8 1.402569
C6 H37 1.092878
C7 C8 1.403299
C7 H38 1.092980
C8 C47 1.504889
N9 C21 1.393915
N9 C28 1.388891
N10 C22 1.396800
N10 C27 1.393560
N11 C23 1.380320
N11 C26 1.376265
N12 C24 1.376951
N12 C25 1.372730
C13 C21 1.444365
C13 C20 1.370789
C13 H34 1.086097
C14 C22 1.442665
C14 C19 1.371453
C14 H33 1.086138
C15 C23 1.430057
C15 C18 1.387461
C15 H32 1.086323
C16 C24 1.432365
C16 C17 1.385822
C16 H31 1.086313
C17 C25 1.441722
C17 H30 1.086117
C18 C26 1.439177
C18 H29 1.086165
C19 C27 1.440398
C19 H36 1.085954
C20 C28 1.442215
C20 H35 1.085929
C21 N52 1.336070
C22 N51 1.336688
C23 C24 1.413316
C25 N51 1.334726
C26 N52 1.335485
C27 N53 1.331819
C28 N53 1.331854
C39 H41 1.100331
C39 H40 1.100100
C39 H42 1.096853
C43 H45 1.100237
C43 H44 1.100187
C43 H46 1.096950
C47 H48 1.102331
C47 H50 1.098718
C47 H49 1.098153

JOB |

Population analysis

MULLIKEN charges from total density

Electrostatic moments

Charge

0.000000

Dipole moment

NUC ELEC TOTAL
x 0.087235 -0.535214 -0.447978
y 9.598697 -9.090758 0.507939
z 375.401952 -373.712272 1.689679
μ [Debye] 4.6269

Quadrupole moment

NUC ELEC TOTAL
xx 3035.840680 -3185.453618 -149.612938
yy 3579.521583 -3722.517854 -142.996271
zz 5637.121193 -5770.804941 -133.683748
xy 92.673473 -97.085042 -4.411569
xz 168.168838 -165.926857 2.241980
yz -54.660794 52.898437 -1.762357
1/3 trace -142.097652
Anisotropy 16.580235

Orbitals specifications

Serial 1
Label a
Occupied orbitals 125
Secondary orbitals 1057
Number of basis functions 1182

Final results

Total energy b-p -2554.039630778 Eh


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