GENERAL INFO

Title: 7a_EM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99945
Program:
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
C1 C6 1.474731
C1 C2 1.474394
C1 O7 1.239046
C2 H23 1.100841
C2 C3 1.368344
C3 N4 1.383136
C3 H24 1.101732
N4 C8 1.470696
N4 C5 1.380173
C5 H25 1.102374
C5 C6 1.368896
C6 H26 1.100886
C8 C9 1.500785
C8 H21 1.110332
C8 H22 1.107678
C9 N10 1.373520
C9 C20 1.390622
N10 N11 1.303146
N11 N19 1.370417
N12 O18 1.262662
N12 C13 1.391287
N12 C17 1.388945
C13 H27 1.098319
C13 C14 1.385501
C14 C15 1.409973
C14 H28 1.098980
C15 C16 1.407652
C15 N19 1.414757
C16 C17 1.388475
C16 H29 1.099951
C17 H30 1.098121
N19 C20 1.369778
C20 H31 1.094061

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -480.170910 479.093886 -1.077023
y 69.489805 -71.503699 -2.013895
z 201.589113 -200.165293 1.423820
μ [Debye] 6.8406

Quadrupole moment

NUC ELEC TOTAL
xx 6327.339750 -6425.324601 -97.984851
yy 2078.043746 -2190.784263 -112.740517
zz 1567.818440 -1640.229239 -72.410799
xy 2018.048149 -2028.590966 -10.542817
xz 1110.488134 -1124.473156 -13.985022
yz 1079.231134 -1086.518808 -7.287674
1/3 trace -94.378722
Anisotropy 48.256089

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 -925.5442252219 Eh


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