GENERAL INFO

Title: /w_cn5_oh_oh2 PBE_S_distorted
Browse item: https://tungsten.ch.uj.edu.pl:443/browse/handle/100/58
Program: TURBOMOLE 7.4.1
Author: Mariusz, Radon
Formula: C5H3N5O2W
Calculation type: Geometry optimization TS
Method(s): U-DFT (pbe, 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 -2
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
W1 C8 2.186102
W1 C9 2.154602
W1 C13 2.148589
W1 C7 2.126220
W1 C12 2.124969
W1 O3 1.923583
O2 H14 0.978040
O2 H15 0.977099
O3 H16 0.975330
N4 C9 1.174776
N5 C8 1.175911
N6 C7 1.177098
N10 C13 1.178158
N11 C12 1.176896

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 782.32
volume 1589.30
SCREENING CHARGE:
cosmo 1.962679
correction 0.035413
total 1.998092
ENERGIES [a.u.]:
Total energy -683.6135123367461
Total energy + OC corr. -683.6237923019
Dielectric energy -0.2864142927
Diel. energy + OC corr. -0.2966942579
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-2.000000

Dipole moment

NUC ELEC TOTAL
x 23.736834 -25.946252 -2.209418
y 2.792120 -3.334001 -0.541881
z -11.491010 11.745457 0.254446
μ [Debye] 5.8183

Quadrupole moment

NUC ELEC TOTAL
xx 869.605649 -975.784972 -106.179323
yy 687.602227 -799.536558 -111.934331
zz 639.112931 -733.149826 -94.036895
xy 20.474659 -24.528279 -4.053620
xz 128.120396 -149.252163 -21.131766
yz -40.363003 45.823760 5.460757
1/3 trace -104.050183
Anisotropy 41.579421

Orbitals specifications

Serial 1
Label a
Occupied orbitals 50
Secondary orbitals 380
Occupied orbitals alpha 50
Occupied orbitals beta 50
Secondary orbitals alpha 380
Secondary orbitals beta 380
Number of basis functions 430

Final results

Total energy pbe -683.6135123367 Eh
Multiplicity (from alpha-beta) 1
<S^2> -0.000 (expected value: 0.000)

IR spectrum

Selected frequency :


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