GENERAL INFO

Title: 7b_EM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99943
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 N2 1.359680
N1 N15 1.307839
N2 C29 1.363098
N2 C10 1.461282
N3 C8 1.388280
N3 O9 1.262947
N3 C4 1.391803
C4 C5 1.386980
C4 H11 1.098465
C5 C6 1.411794
C5 H12 1.102555
C6 C7 1.407244
C6 C10 1.513043
C7 C8 1.391040
C7 H13 1.102583
C8 H14 1.098401
C10 H28 1.109595
C10 H16 1.110570
N15 C30 1.372379
C17 O23 1.238967
C17 C22 1.474698
C17 C18 1.474760
C18 H24 1.100926
C18 C19 1.369052
C19 N20 1.379959
C19 H25 1.102531
N20 C21 1.382649
N20 C31 1.470966
C21 C22 1.368725
C21 H26 1.101823
C22 H27 1.100840
C29 H34 1.095212
C29 C30 1.392931
C30 C31 1.500494
C31 H32 1.110610
C31 H33 1.107408

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 722.891310 -723.383746 -0.492437
y 506.587667 -506.913767 -0.326099
z 480.401939 -482.607132 -2.205193
μ [Debye] 5.8026

Quadrupole moment

NUC ELEC TOTAL
xx 4355.663839 -4441.223202 -85.559363
yy 4327.725753 -4432.514204 -104.788451
zz 7831.274953 -7983.110072 -151.835119
xy 3287.648405 -3288.730120 -1.081715
xz 3779.101396 -3786.046708 -6.945313
yz 5075.898745 -5111.447927 -35.549182
1/3 trace -114.060978
Anisotropy 86.181592

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 -964.8312442965 Eh


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