GENERAL INFO

Title: TS_6b_out
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113879
Program: TURBOMOLE 7.8.1
Author: Aragay, Gemma: Ballester, Pablo
Formula: C14H13N5O2
Calculation type: Geometry optimization TS
Method(s): DFT (b-p, ri-j, gridsize:m4)

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 N5 1.255123
N1 N2 1.173305
C3 C13 1.435972
C3 C4 1.253978
C4 H6 1.084674
N5 C7 1.457907
C7 H8 1.110967
C7 C21 1.550788
C7 H9 1.115483
N10 O16 1.265420
N10 C11 1.389489
N10 C15 1.389635
C11 C12 1.386953
C11 H17 1.098828
C12 C13 1.418994
C12 H18 1.099283
C13 C14 1.422361
C14 C15 1.386262
C14 H19 1.101038
C15 H20 1.098892
C21 H22 1.111854
C21 H23 1.112759
C21 C30 1.511216
O24 N25 1.265000
N25 C33 1.389249
N25 C26 1.389020
C26 C28 1.390821
C26 H27 1.098854
C28 C30 1.412494
C28 H29 1.103155
C30 C31 1.412991
C31 C33 1.390164
C31 H32 1.103298
C33 H34 1.098842

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -166.900279 165.959256 -0.941022
y 39.996203 -39.679944 0.316258
z -138.825356 139.191697 0.366341
μ [Debye] 2.6896

Quadrupole moment

NUC ELEC TOTAL
xx 12996.177617 -13139.441702 -143.264085
yy 476.718987 -558.521310 -81.802323
zz 362.386759 -452.731306 -90.344547
xy 314.022649 -310.032378 3.990271
xz 284.536734 -289.781329 -5.244595
yz -100.943487 100.748662 -0.194825
1/3 trace -105.136985
Anisotropy 58.786866

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 -964.5933674972 Eh


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