GENERAL INFO

Title: DyCp2pyz-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322240
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C24H34DyN2
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 7

Bond distances

Atom1 Atom2 Distance
Dy1 N2 2.270493
Dy1 C35 2.634183
Dy1 C39 2.633689
Dy1 C37 2.618917
Dy1 C36 2.654565
Dy1 C38 2.635937
Dy1 C16 2.623097
Dy1 C13 2.632252
Dy1 C14 2.648233
Dy1 C15 2.645527
Dy1 C12 2.589908
N2 C4 1.384211
N2 C10 1.383436
N3 C6 1.353296
N3 C8 1.355802
C4 H5 1.097437
C4 C6 1.373894
C6 H7 1.097896
C8 H9 1.097750
C8 C10 1.372589
C10 H11 1.095080
C12 C13 1.426474
C12 C17 1.500580
C12 C16 1.425703
C13 C21 1.497497
C13 C14 1.419181
C14 C15 1.427145
C14 C25 1.500101
C15 C16 1.422866
C15 C27 1.498368
C16 C31 1.499103
C17 H19 1.106855
C17 H20 1.104474
C17 H18 1.104256
C21 H23 1.106475
C21 H22 1.102540
C21 H24 1.101266
C25 H26 1.106561
C25 H57 1.100916
C25 H58 1.106428
C27 H28 1.104239
C27 H30 1.100124
C27 H29 1.106959
C31 H34 1.104753
C31 H33 1.106309
C31 H32 1.101052
C35 C39 1.428806
C35 C36 1.421399
C35 C40 1.499632
C36 C37 1.426855
C36 C59 1.496893
C37 C45 1.501053
C37 C38 1.426799
C38 C49 1.497063
C38 C39 1.419772
C39 C53 1.499990
C40 H41 1.105011
C40 H43 1.102421
C40 H42 1.107219
H44 C59 1.102020
C45 H46 1.102384
C45 H47 1.106713
C45 H48 1.104750
C49 H51 1.106723
C49 H50 1.102324
C49 H52 1.101936
C53 H56 1.105926
C53 H55 1.106800
C53 H54 1.101036
C59 H60 1.106962
C59 H61 1.100371

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 1194.483591 -1192.474387 2.009204
y 815.363620 -813.915997 1.447624
z -554.251370 554.033705 -0.217665
μ [Debye] 6.3186

Quadrupole moment

NUC ELEC TOTAL
xx 9830.246249 -9964.600653 -134.354404
yy 5952.858891 -6088.239910 -135.381019
zz 3121.367620 -3254.264258 -132.896638
xy 4557.362261 -4551.260666 6.101595
xz -3077.805425 3074.521516 -3.283910
yz -2394.529754 2396.529737 1.999983
1/3 trace -134.210687
Anisotropy 12.677380

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 118
Occupied orbitals beta 112
Secondary orbitals alpha 407
Secondary orbitals beta 413
Number of basis functions 525

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1927.715492214 Eh
D3 Dispersion correction -0.055984161
Zero point vibrational energy 0.5208269 Eh
Multiplicity (from alpha-beta) 7
<S^2> 12.578 (expected value: 12.000)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License