GENERAL INFO

Title: DyCp2allyl-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322260
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C23H35Dy
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, ri-j, 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 6

Bond distances

Atom1 Atom2 Distance
Dy1 C53 2.593629
Dy1 C56 2.576197
Dy1 C2 2.613550
Dy1 C27 2.696738
Dy1 C30 2.711823
Dy1 C29 2.690266
Dy1 C28 2.677250
Dy1 C26 2.745226
Dy1 C6 2.599425
Dy1 C3 2.654686
Dy1 C4 2.633124
Dy1 C5 2.629758
Dy1 C7 2.635321
C2 C53 1.396719
C2 C56 1.398117
C2 H59 1.098495
C3 C7 1.421712
C3 C8 1.497310
C3 C4 1.422765
C4 C5 1.425016
C4 C12 1.501134
C5 C6 1.423603
C5 C16 1.497189
C6 C18 1.499940
C6 C7 1.424624
C7 C22 1.497935
C8 H10 1.106973
C8 H11 1.102616
C8 H9 1.102077
C12 H13 1.106852
C12 H15 1.100919
C12 H14 1.105798
C16 H17 1.100395
C16 H48 1.100006
C16 H49 1.106845
C18 H19 1.102447
C18 H20 1.106668
C18 H21 1.106127
C22 H23 1.103839
C22 H25 1.101650
C22 H24 1.106490
C26 C27 1.420967
C26 C30 1.421395
C26 C31 1.497969
C27 C50 1.498894
C27 C28 1.424440
C28 C29 1.425414
C28 C36 1.499715
C29 C40 1.499143
C29 C30 1.422339
C30 C44 1.498810
C31 H33 1.106937
C31 H34 1.102142
C31 H32 1.103795
H35 C50 1.102650
C36 H39 1.100256
C36 H38 1.106734
C36 H37 1.105182
C40 H41 1.100192
C40 H43 1.103319
C40 H42 1.107223
C44 H46 1.108061
C44 H45 1.104286
C44 H47 1.102240
C50 H51 1.107862
C50 H52 1.103951
C53 H55 1.095093
C53 H54 1.097292
C56 H58 1.094439
C56 H57 1.095270

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 1048.192106 -1047.771096 0.421010
y 965.280831 -965.089085 0.191746
z -645.151987 644.976754 -0.175234
μ [Debye] 1.2574

Quadrupole moment

NUC ELEC TOTAL
xx 7699.318272 -7827.171674 -127.853402
yy 6590.526232 -6716.294611 -125.768379
zz 4140.779719 -4268.043472 -127.263753
xy 4328.475651 -4325.072611 3.403039
xz -2892.488767 2891.587074 -0.901693
yz -3481.655510 3482.563874 0.908364
1/3 trace -126.961845
Anisotropy 6.566744

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 108
Occupied orbitals beta 103
Secondary orbitals alpha 377
Secondary orbitals beta 382
Number of basis functions 485

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1780.970551913 Eh
D3 Dispersion correction -0.053680977
Zero point vibrational energy 0.5139802 Eh
Multiplicity (from alpha-beta) 6
<S^2> 9.312 (expected value: 8.750)

IR spectrum

Selected frequency :


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