GENERAL INFO

Title: 8c_EM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99946
Program:
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 N15 1.306644
N1 N2 1.363871
N2 C29 1.369994
N2 C10 1.453962
N3 C8 1.388706
N3 O9 1.263954
N3 C4 1.389606
C4 C5 1.389255
C4 H11 1.098551
C5 H12 1.102784
C5 C6 1.411839
C6 C35 1.508191
C6 C7 1.410543
C7 H13 1.102893
C7 C8 1.390004
C8 H14 1.098397
C10 C35 1.545070
C10 H16 1.110818
C10 H28 1.108919
N15 C30 1.367995
C17 C22 1.475831
C17 O23 1.237382
C17 C18 1.475713
C18 C19 1.367545
C18 H24 1.100565
C19 H25 1.102087
C19 N20 1.384050
N20 C31 1.458388
N20 C21 1.384270
C21 C22 1.367290
C21 H26 1.101925
C22 H27 1.100564
C29 C31 1.502425
C29 C30 1.393294
C30 H32 1.096980
C31 H34 1.113206
C31 H33 1.113001
C35 H36 1.112540
C35 H37 1.111289

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -391.838018 390.061527 -1.776491
y 48.184873 -48.747020 -0.562146
z 93.566978 -93.520356 0.046622
μ [Debye] 4.7375

Quadrupole moment

NUC ELEC TOTAL
xx 7439.825973 -7573.871587 -134.045613
yy 2638.705254 -2741.739712 -103.034458
zz 1884.122477 -1990.006182 -105.883704
xy 3524.112355 -3544.460562 -20.348206
xz 1681.192374 -1691.464586 -10.272212
yz 1618.878617 -1630.463927 -11.585310
1/3 trace -114.321259
Anisotropy 53.318039

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 -1004.113122630 Eh


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