GENERAL INFO

Title: 8b_EM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99942
Program:
Author: Aragay, Gemma
Formula: C14H13N5O2
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 N15 1.307348
N1 N2 1.362973
N2 C10 1.469952
N2 C29 1.370500
N3 O9 1.262381
N3 C8 1.391922
N3 C4 1.387490
C4 C5 1.390408
C4 H11 1.098104
C5 H12 1.102313
C5 C6 1.406855
C6 C7 1.411518
C6 C10 1.506704
C7 C8 1.386109
C7 H13 1.101819
C8 H14 1.098401
C10 H16 1.112401
C10 H28 1.114095
N15 C30 1.367402
C17 C18 1.476034
C17 O23 1.237490
C17 C22 1.475866
C18 C19 1.367511
C18 H24 1.100543
C19 N20 1.384518
C19 H25 1.101955
N20 C21 1.383873
N20 C31 1.458414
C21 C22 1.367527
C21 H26 1.101965
C22 H27 1.100591
C29 C30 1.392789
C29 C31 1.501945
C30 H32 1.097162
C31 H33 1.113140
C31 H34 1.113992

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 414.035145 -416.348308 -2.313163
y 430.768357 -431.223895 -0.455538
z 202.737043 -203.834820 -1.097777
μ [Debye] 6.6102

Quadrupole moment

NUC ELEC TOTAL
xx 2167.060929 -2272.756285 -105.695357
yy 9447.090984 -9596.041236 -148.950251
zz 701.467963 -790.521734 -89.053771
xy 3324.539358 -3347.414505 -22.875147
xz 366.922588 -379.037005 -12.114417
yz -144.542422 148.105626 3.563204
1/3 trace -114.566460
Anisotropy 70.113778

Orbitals specifications

Serial 1
Label a
Occupied orbitals 74
Secondary orbitals 246
Number of basis functions 320

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -964.8212400893 Eh


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