GENERAL INFO

Title: Click_6a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96448
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C12H9N5O2
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 1.390125
N1 O7 1.265193
N1 C6 1.389023
C2 H8 1.098460
C2 C3 1.385746
C3 H9 1.100290
C3 C4 1.415934
C4 C5 1.414305
C4 C12 1.458557
C5 C6 1.387066
C5 H10 1.101577
C6 H11 1.098392
C12 C13 1.396059
C12 N16 1.381112
C13 N14 1.370229
C13 H28 1.092886
N14 C23 1.412393
N14 N15 1.372819
N15 N16 1.299103
O17 N18 1.264087
N18 C19 1.391103
N18 C26 1.387812
C19 C21 1.385544
C19 H20 1.098419
C21 C23 1.411115
C21 H22 1.098625
C23 C24 1.408652
C24 H25 1.099506
C24 C26 1.388449
C26 H27 1.098196

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 83.709515 -83.289115 0.420400
y -75.324308 74.390204 -0.934103
z -10.695572 10.748872 0.053300
μ [Debye] 2.6072

Quadrupole moment

NUC ELEC TOTAL
xx 4940.146095 -5045.246029 -105.099934
yy 1282.177120 -1360.281848 -78.104727
zz 1816.791207 -1905.998254 -89.207048
xy -1940.015988 1949.586446 9.570458
xz -2919.951559 2933.489503 13.537943
yz 934.056002 -942.701988 -8.645987
1/3 trace -90.803903
Anisotropy 40.014513

Orbitals specifications

Serial 1
Label a
Occupied orbitals 66
Secondary orbitals 218
Number of basis functions 284

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -886.2209795850 Eh
Empirical dispersive energy correction -0.055520931


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