GENERAL INFO

Title: Click_7b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96446
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 1.389795
N1 O7 1.263897
N1 C6 1.388961
C2 C3 1.387431
C2 H8 1.098421
C3 C4 1.413780
C3 H9 1.100557
C4 C13 1.470442
C4 C5 1.412711
C5 H10 1.101526
C5 C6 1.388323
C6 H11 1.098577
C12 C13 1.395117
C12 N16 1.366987
C12 H31 1.096918
C13 N14 1.377919
N14 C17 1.465570
N14 N15 1.359475
N15 N16 1.308028
C17 H19 1.110318
C17 H18 1.110881
C17 C26 1.511273
O20 N21 1.264168
N21 C22 1.390290
N21 C29 1.388033
C22 C24 1.387483
C22 H23 1.098466
C24 H25 1.102437
C24 C26 1.410514
C26 C27 1.407167
C27 H28 1.101332
C27 C29 1.389629
C29 H30 1.098306

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 31.370130 -31.077739 0.292391
y -30.439797 30.681437 0.241640
z -25.099049 25.957201 0.858152
μ [Debye] 2.3848

Quadrupole moment

NUC ELEC TOTAL
xx 1560.284188 -1654.580883 -94.296695
yy 2104.995561 -2210.991333 -105.995771
zz 664.166294 -742.884771 -78.718477
xy 550.733933 -565.412664 -14.678730
xz -250.152128 251.517722 1.365594
yz 318.324358 -322.692145 -4.367787
1/3 trace -93.003648
Anisotropy 35.651404

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 -925.5065629017 Eh
Empirical dispersive energy correction -0.075023331


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