GENERAL INFO

Title: dimer-model1-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322262
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C47H69Dy2N2
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 C21 2.626254
Dy1 C22 2.603704
Dy1 C47 2.623930
Dy1 C48 2.583714
Dy1 C45 2.635948
Dy1 C49 2.605533
Dy1 C46 2.643317
Dy1 N4 2.347469
Dy1 C24 2.633292
Dy1 C23 2.601230
Dy1 C20 2.623202
Dy1 C9 2.779851
Dy2 C74 2.633610
Dy2 C96 2.623592
Dy2 C72 2.621395
Dy2 C71 2.608227
Dy2 C70 2.651926
Dy2 N3 2.341616
Dy2 C73 2.614483
Dy2 C94 2.604746
Dy2 C97 2.651975
Dy2 C93 2.654843
Dy2 C95 2.631776
N3 C5 1.468507
N3 C11 1.332029
N4 C7 1.290319
N4 C9 1.379927
C5 C7 1.503141
C5 C13 1.544753
C5 H6 1.099023
C7 H8 1.094914
C9 H10 1.099994
C9 C11 1.381348
C11 H12 1.093955
C13 H14 1.106103
C13 C16 1.497418
C13 H15 1.105407
C16 C18 1.335076
C16 H17 1.099561
C18 H115 1.098133
C18 H19 1.095585
C20 C21 1.424127
C20 C24 1.424216
C20 C25 1.499436
C21 C22 1.426686
C21 C29 1.497861
C22 C33 1.498847
C22 C23 1.426518
C23 C37 1.499949
C23 C24 1.423602
C24 C41 1.497075
C25 H27 1.106214
C25 H26 1.104582
C25 H28 1.102823
C29 H31 1.100807
C29 H30 1.106178
C29 H32 1.101059
C33 H36 1.104350
C33 H35 1.106219
C33 H34 1.099734
C37 H39 1.106266
C37 H40 1.102769
C37 H38 1.104983
C41 H43 1.105971
C41 H42 1.102040
C41 H44 1.101723
C45 C49 1.422462
C45 C46 1.422297
C45 C50 1.497297
C46 C54 1.498715
C46 C47 1.425393
C47 C48 1.425968
C47 C58 1.497579
C48 C49 1.427540
C48 C62 1.500728
C49 C66 1.498916
C50 H53 1.099501
C50 H52 1.106424
C50 H51 1.104677
C54 H56 1.106275
C54 H55 1.099417
C54 H57 1.104224
C58 H60 1.106281
C58 H61 1.101061
C58 H59 1.101540
C62 H65 1.103744
C62 H64 1.106238
C62 H63 1.103912
C66 H69 1.102393
C66 H67 1.103254
C66 H68 1.106497
C70 C74 1.420690
C70 C75 1.497655
C70 C71 1.425711
C71 C79 1.500300
C71 C72 1.422946
C72 C83 1.497497
C72 C73 1.425738
C73 C74 1.427008
C73 C85 1.498689
C74 C89 1.500759
C75 H76 1.101518
C75 H78 1.103064
C75 H77 1.104651
C79 H81 1.106816
C79 H82 1.103340
C79 H80 1.104289
C83 H84 1.100602
C83 H117 1.106063
C83 H116 1.102105
C85 H86 1.099216
C85 H88 1.104746
C85 H87 1.106258
C89 H91 1.105400
C89 H90 1.106856
C89 H92 1.101375
C93 C94 1.427871
C93 C97 1.420751
C93 C98 1.498288
C94 C118 1.500836
C94 C95 1.424753
C95 C103 1.496186
C95 C96 1.423488
C96 C107 1.499396
C96 C97 1.426961
C97 C111 1.501548
C98 H101 1.102037
C98 H99 1.100268
C98 H100 1.105873
H102 C118 1.104595
C103 H105 1.106216
C103 H104 1.100235
C103 H106 1.100674
C107 H108 1.099917
C107 H110 1.105258
C107 H109 1.106485
C111 H113 1.105049
C111 H114 1.101630
C111 H112 1.107483
C118 H120 1.102942
C118 H119 1.106450

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x -28.669583 28.362435 -0.307148
y -19.580183 19.402849 -0.177334
z -13.446226 13.242151 -0.204075
μ [Debye] 1.0400

Quadrupole moment

NUC ELEC TOTAL
xx 15600.418698 -15821.343044 -220.924347
yy 7703.884816 -7947.855992 -243.971176
zz 13556.133638 -13781.331893 -225.198256
xy 4184.936020 -4168.046749 16.889271
xz -9565.974946 9543.151516 -22.823430
yz -4006.097192 3998.224449 -7.872743
1/3 trace -230.031259
Anisotropy 55.275058

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 225
Occupied orbitals beta 215
Secondary orbitals alpha 785
Secondary orbitals beta 795
Number of basis functions 1010

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -3708.585603545 Eh
D3 Dispersion correction -0.126817478
Zero point vibrational energy 1.0430306 Eh
Multiplicity (from alpha-beta) 11
<S^2> 31.124 (expected value: 30.000)

IR spectrum

Selected frequency :


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