GENERAL INFO

Title: /w_cn4_o_oh PBE0_S
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/73
Program: TURBOMOLE 7.4.1
Author: Mariusz, Radon
Formula: C4HN4O2W
Calculation type: Geometry optimization Minimum
Method(s): 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
W1 C5 2.177428
W1 C3 2.175551
W1 C4 2.173697
W1 C2 2.171359
W1 O11 2.036220
W1 O10 1.741871
C2 N6 1.165817
C3 N7 1.165942
C4 N8 1.165956
C5 N9 1.166037
O11 H12 0.959164

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 713.65
volume 1361.55
SCREENING CHARGE:
cosmo 2.958185
correction 0.039203
total 2.997388
ENERGIES [a.u.]:
Total energy -589.7368265692921
Total energy + OC corr. -589.7530963643
Dielectric energy -0.6120506200
Diel. energy + OC corr. -0.6283204151
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-3.000000

Dipole moment

NUC ELEC TOTAL
x 4.956100 -5.424384 -0.468284
y -28.204463 29.904907 1.700444
z 8.430884 -9.241755 -0.810872
μ [Debye] 4.9341

Quadrupole moment

NUC ELEC TOTAL
xx 759.116689 -876.040407 -116.923717
yy 234.728310 -310.897512 -76.169202
zz 756.548520 -872.134115 -115.585595
xy -5.214359 3.883589 -1.330770
xz 5.083725 -4.766725 0.316999
yz -6.798928 4.377936 -2.420992
1/3 trace -102.892838
Anisotropy 40.390401

Orbitals specifications

Serial 1
Label a
Occupied orbitals 43
Secondary orbitals 313
Number of basis functions 356

Final results

Total energy pbe0 -589.7368265693 Eh

IR spectrum

Selected frequency :


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