GENERAL INFO

Title: Click_6b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96447
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C13H11N5O2
Calculation type: Geometry optimization
Method(s): DFT (b-p, ri-j, gridsize:m3)

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
N1 C2 1.389970
N1 C6 1.388776
N1 O7 1.265751
C2 H8 1.098509
C2 C3 1.385629
C3 H9 1.100407
C3 C4 1.415487
C4 C5 1.413643
C4 C12 1.460055
C5 H10 1.101677
C5 C6 1.387418
C6 H11 1.098338
C12 C13 1.399166
C12 N16 1.379097
C13 N14 1.363871
C13 H31 1.094695
N14 C17 1.459206
N14 N15 1.360984
N15 N16 1.304447
C17 C26 1.512508
C17 H19 1.110412
C17 H18 1.110894
O20 N21 1.263270
N21 C22 1.391839
N21 C29 1.388058
C22 C24 1.387061
C22 H23 1.098386
C24 C26 1.411865
C24 H25 1.102567
C26 C27 1.407125
C27 C29 1.391229
C27 H28 1.102757
C29 H30 1.098396

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -132.186617 132.654145 0.467529
y -442.272850 440.262942 -2.009908
z -181.349732 181.092251 -0.257481
μ [Debye] 5.2857

Quadrupole moment

NUC ELEC TOTAL
xx 4961.508297 -5074.120490 -112.612192
yy 2879.273273 -2946.866791 -67.593518
zz 2083.851101 -2175.983913 -92.132812
xy -1542.380614 1545.220704 2.840090
xz -1885.362723 1892.998669 7.635946
yz 1818.861546 -1823.427716 -4.566170
1/3 trace -90.779507
Anisotropy 42.258757

Orbitals specifications

Serial 1
Label a
Occupied orbitals 70
Secondary orbitals 232
Number of basis functions 302

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -925.5071078160 Eh
Empirical dispersive energy correction -0.060912574


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