GENERAL INFO

Title: TEANO3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69784
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C8H20N2O3
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 C4 1.516754
N1 C2 1.529017
N1 C5 1.530670
N1 C3 1.535121
C2 H6 1.104175
C2 H17 1.111301
C2 C7 1.519596
C3 H9 1.112362
C3 C10 1.519501
C3 H8 1.104199
C4 H13 1.106001
C4 C11 1.520701
C4 H12 1.105903
C5 H15 1.106668
C5 C14 1.520139
C5 H16 1.108222
C7 H19 1.108703
C7 H20 1.107998
C7 H18 1.107443
C10 H23 1.108620
C10 H21 1.107433
C10 H22 1.108902
C11 H24 1.107434
C11 H26 1.106317
C11 H25 1.106588
C14 H27 1.108166
C14 H28 1.112860
C14 H29 1.105275
N30 O32 1.266734
N30 O33 1.278862
N30 O31 1.257472

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 65.315568 -64.278353 1.037216
y -129.778192 133.895217 4.117025
z -100.668100 102.625904 1.957805
μ [Debye] 11.8835

Quadrupole moment

NUC ELEC TOTAL
xx 685.623301 -743.874947 -58.251646
yy 1160.300117 -1239.666111 -79.365994
zz 927.977039 -992.223766 -64.246727
xy 157.132877 -157.470677 -0.337800
xz 9.837495 -10.704349 -0.866854
yz 458.597560 -468.618190 -10.020630
1/3 trace -67.288122
Anisotropy 25.671193

Orbitals specifications

Serial 1
Label a
Occupied orbitals 53
Secondary orbitals 229
Number of basis functions 282

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -651.5265157346 Eh
Empirical dispersive energy correction -0.056791885


Report data Creative Commons License
This HTML file Creative Commons License