GENERAL INFO

Title: 8a_EM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99944
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
N1 N14 1.301006
N1 N2 1.379178
N2 C6 1.413647
N2 C26 1.377472
N3 C4 1.388679
N3 C8 1.391877
N3 O9 1.262288
C4 H10 1.098198
C4 C5 1.389334
C5 H11 1.099572
C5 C6 1.408328
C6 C7 1.411217
C7 C8 1.385341
C7 H12 1.099221
C8 H13 1.098242
N14 C27 1.367474
C15 O21 1.237252
C15 C20 1.475804
C15 C16 1.475939
C16 C17 1.366876
C16 H22 1.100646
C17 H23 1.102011
C17 N18 1.384456
N18 C19 1.383855
N18 C28 1.459206
C19 H24 1.102091
C19 C20 1.367597
C20 H25 1.100505
C26 C27 1.392141
C26 C28 1.503609
C27 H29 1.097130
C28 H31 1.112415
C28 H30 1.112484

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -90.421698 88.521313 -1.900386
y 168.121520 -168.082077 0.039443
z 171.943048 -171.918976 0.024073
μ [Debye] 4.8317

Quadrupole moment

NUC ELEC TOTAL
xx 4059.856774 -4175.635599 -115.778824
yy 1999.268252 -2083.569534 -84.301281
zz 1543.328130 -1642.570824 -99.242694
xy 2116.574465 -2136.246944 -19.672479
xz 1148.480343 -1158.747347 -10.267003
yz 1242.984563 -1250.417746 -7.433183
1/3 trace -99.774267
Anisotropy 48.854606

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 -925.5393520396 Eh


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