GENERAL INFO

Title: 7c_EM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99949
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C15H15N5O2
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 1.357554
N1 N15 1.308261
N2 C29 1.364137
N2 C10 1.458422
N3 C8 1.388345
N3 O9 1.264123
N3 C4 1.389617
C4 C5 1.388843
C4 H11 1.098458
C5 H12 1.102721
C5 C6 1.412309
C6 C28 1.508845
C6 C7 1.410167
C7 C8 1.390375
C7 H13 1.102729
C8 H14 1.098536
C10 C28 1.544607
C10 H35 1.109600
C10 H16 1.109055
N15 C30 1.371834
C17 O23 1.239043
C17 C18 1.474750
C17 C22 1.474649
C18 H24 1.100903
C18 C19 1.369113
C19 H25 1.102504
C19 N20 1.379697
N20 C31 1.472293
N20 C21 1.382742
C21 H26 1.102143
C21 C22 1.368766
C22 H27 1.100969
C28 H37 1.111597
C28 H36 1.111873
C29 C30 1.393158
C29 H34 1.095287
C30 C31 1.499772
C31 H32 1.111277
C31 H33 1.107354

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -528.425383 528.180678 -0.244705
y 54.959881 -57.551274 -2.591393
z 305.821326 -307.077818 -1.256492
μ [Debye] 7.3465

Quadrupole moment

NUC ELEC TOTAL
xx 10582.106499 -10706.677358 -124.570859
yy 2641.904765 -2764.475976 -122.571211
zz 2207.927021 -2311.554456 -103.627434
xy 3864.493981 -3885.429593 -20.935612
xz 1956.037104 -1971.577050 -15.539947
yz 1533.447917 -1544.337062 -10.889145
1/3 trace -116.923168
Anisotropy 52.875665

Orbitals specifications

Serial 1
Label a
Occupied orbitals 78
Secondary orbitals 260
Number of basis functions 338

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -1004.117379644 Eh
Empirical dispersive energy correction -0.069591813


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