GENERAL INFO

Title: azido(ethyl)_pyridine-N-oxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96460
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C7H8N4O
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 C18 1.469770
N1 N2 1.234042
N2 N3 1.154299
C4 C13 1.508161
C4 H6 1.112870
C4 H5 1.111843
C4 C18 1.546696
O7 N8 1.265211
N8 C9 1.388478
N8 C16 1.388937
C9 C11 1.390182
C9 H10 1.098414
C11 C13 1.411104
C11 H12 1.102570
C13 C14 1.411828
C14 H15 1.102746
C14 C16 1.389544
C16 H17 1.098537
C18 H20 1.108549
C18 H19 1.116132

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 346.541376 -346.757916 -0.216540
y -258.188965 258.474664 0.285699
z -379.473214 379.778793 0.305579
μ [Debye] 1.1973

Quadrupole moment

NUC ELEC TOTAL
xx 3377.131679 -3446.878087 -69.746408
yy 1235.164097 -1294.285476 -59.121379
zz 2107.985660 -2160.978231 -52.992570
xy -1906.143250 1917.908733 11.765483
xz -2095.104011 2104.582921 9.478910
yz 1433.493771 -1437.858099 -4.364328
1/3 trace -60.620119
Anisotropy 30.944198

Orbitals specifications

Serial 1
Label a
Occupied orbitals 43
Secondary orbitals 141
Number of basis functions 184

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -565.3233968004 Eh
Empirical dispersive energy correction -0.032943156


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