GENERAL INFO

Title: /w_cn5_oh_oh PBE0_S_pentabpy
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/64
Program: TURBOMOLE 7.4.1
Author: Mariusz, Radon
Formula: C5H2N5O2W
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, gridsize:m5)

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 -3
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.160206
C2 W3 2.189198
W3 C8 2.188954
W3 C13 2.161514
W3 C11 2.161110
W3 C6 2.149706
W3 O9 2.051461
W3 O4 2.051413
O4 H14 0.961018
N5 C6 1.163998
N7 C8 1.160236
O9 H15 0.961068
N10 C11 1.162875
N12 C13 1.162840

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 774.66
volume 1584.49
SCREENING CHARGE:
cosmo 2.960378
correction 0.036902
total 2.997280
ENERGIES [a.u.]:
Total energy -683.0604952185154
Total energy + OC corr. -683.0754340414
Dielectric energy -0.5939448636
Diel. energy + OC corr. -0.6088836865
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-3.000000

Dipole moment

NUC ELEC TOTAL
x -0.063397 0.078471 0.015073
y 0.088642 -0.097610 -0.008968
z -0.117006 0.138782 0.021776
μ [Debye] 0.0711

Quadrupole moment

NUC ELEC TOTAL
xx 795.021012 -909.529001 -114.507989
yy 610.864998 -717.634218 -106.769219
zz 774.211133 -897.398426 -123.187293
xy -227.175517 246.993050 19.817533
xz 167.319647 -178.853255 -11.533608
yz 242.113276 -255.726659 -13.613383
1/3 trace -114.821500
Anisotropy 48.328405

Orbitals specifications

Serial 1
Label a
Occupied orbitals 50
Secondary orbitals 374
Occupied orbitals alpha 50
Occupied orbitals beta 50
Secondary orbitals alpha 374
Secondary orbitals beta 374
Number of basis functions 424

Final results

Total energy pbe0 -683.0604952185 Eh
Multiplicity (from alpha-beta) 1
<S^2> 0.737 (expected value: 0.000)

IR spectrum

Selected frequency :


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