GENERAL INFO

Title: hypothetical-dimer2-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322242
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C44H65Dy2N2
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 1
Multiplicity 11

Bond distances

Atom1 Atom2 Distance
Dy1 C39 2.584637
Dy1 C43 2.594147
Dy1 C42 2.586307
Dy1 C40 2.595925
Dy1 C41 2.615914
Dy1 N4 2.374367
Dy1 C14 2.584720
Dy1 C17 2.598217
Dy1 C15 2.613690
Dy1 C16 2.615132
Dy1 C18 2.595529
Dy2 C64 2.620515
Dy2 N3 2.360410
Dy2 C66 2.597182
Dy2 C65 2.578082
Dy2 C68 2.632086
Dy2 C67 2.624675
Dy2 C89 2.649385
Dy2 C87 2.678676
Dy2 C90 2.622211
Dy2 C91 2.643933
Dy2 C88 2.639889
N3 C5 1.462898
N3 C11 1.331331
N4 C9 1.381822
N4 C7 1.295558
C5 H13 1.115385
C5 H6 1.098884
C5 C7 1.496643
C7 H8 1.096052
C9 C11 1.387424
C9 H10 1.094954
C11 H12 1.098648
C14 C19 1.498502
C14 C18 1.425835
C14 C15 1.424883
C15 C16 1.423947
C15 C23 1.497763
C16 C17 1.424379
C16 C27 1.497921
C17 C18 1.423781
C17 C31 1.498160
C18 C35 1.498083
C19 H21 1.106496
C19 H22 1.103420
C19 H20 1.103131
C23 H26 1.102426
C23 H25 1.100660
C23 H24 1.106008
C27 H30 1.104799
C27 H29 1.105829
C27 H28 1.100023
C31 H33 1.106399
C31 H34 1.101834
C31 H32 1.104545
C35 H38 1.102286
C35 H37 1.105897
C35 H36 1.102410
C39 C40 1.425437
C39 C43 1.420628
C39 C44 1.497668
C40 C41 1.422989
C40 C48 1.498181
C41 C52 1.497131
C41 C42 1.424990
C42 C43 1.426943
C42 C56 1.499015
C43 C60 1.497434
C44 H47 1.101815
C44 H46 1.106049
C44 H45 1.105570
C48 H49 1.100333
C48 H51 1.105414
C48 H50 1.105850
C52 H54 1.106010
C52 H55 1.100848
C52 H53 1.101048
C56 H58 1.106202
C56 H59 1.102670
C56 H57 1.103643
C60 H61 1.102099
C60 H62 1.106173
C60 H63 1.101204
C64 C69 1.497367
C64 C65 1.424795
C64 C68 1.422692
C65 C73 1.500576
C65 C66 1.426888
C66 C77 1.498716
C66 C67 1.424174
C67 C68 1.424759
C67 C79 1.497934
C68 C83 1.500117
C69 H71 1.106061
C69 H70 1.102041
C69 H72 1.101645
C73 H75 1.106092
C73 H76 1.104551
C73 H74 1.103959
C77 H78 1.100440
C77 H109 1.104109
C77 H110 1.105674
C79 H81 1.106181
C79 H82 1.103772
C79 H80 1.099215
C83 H85 1.105837
C83 H86 1.101343
C83 H84 1.106016
C87 C88 1.425307
C87 C91 1.419365
C87 C92 1.497040
C88 C111 1.500761
C88 C89 1.428945
C89 C97 1.496753
C89 C90 1.421260
C90 C91 1.428035
C90 C101 1.499229
C91 C105 1.500553
C92 H94 1.106557
C92 H93 1.101831
C92 H95 1.101831
H96 C111 1.104484
C97 H98 1.099658
C97 H99 1.106589
C97 H100 1.101217
C101 H102 1.101720
C101 H104 1.104793
C101 H103 1.106911
C105 H106 1.106776
C105 H107 1.105954
C105 H108 1.101433
C111 H113 1.101657
C111 H112 1.106478

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x -8.437304 8.256161 -0.181143
y -15.691677 15.386913 -0.304764
z 0.119053 0.059523 0.178576
μ [Debye] 1.0090

Quadrupole moment

NUC ELEC TOTAL
xx 15607.859980 -15815.582881 -207.722901
yy 6355.765421 -6588.508649 -232.743229
zz 14730.827020 -14933.532846 -202.705826
xy 3594.644709 -3580.754295 13.890414
xz -10661.874135 10632.969502 -28.904634
yz -4985.314330 4977.318884 -7.995446
1/3 trace -214.390652
Anisotropy 63.669164

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 214
Occupied orbitals beta 204
Secondary orbitals alpha 746
Secondary orbitals beta 756
Number of basis functions 960

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -3591.933271643 Eh
D3 Dispersion correction -0.114704614
Zero point vibrational energy 0.9798026 Eh
Multiplicity (from alpha-beta) 11
<S^2> 31.551 (expected value: 30.000)

IR spectrum

Selected frequency :


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