GENERAL INFO

Title: /zinc_site zn_nch5_oh2
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/71
Program: TURBOMOLE 7.4.1
Author: Mariusz, Radon
Formula: C5H7N5OZn
Calculation type: Geometry optimization TS
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 2
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Zn1 N9 2.150086
Zn1 N3 2.149894
Zn1 N4 2.141767
Zn1 N10 2.141285
Zn1 N7 2.130433
Zn1 O2 2.114581
O2 H14 0.964333
O2 H13 0.964288
N3 C6 1.140115
N4 C5 1.139911
C5 H18 1.075374
C6 H15 1.075468
N7 C8 1.139816
C8 H19 1.075485
N9 C12 1.140111
N10 C11 1.139909
C11 H17 1.075358
C12 H16 1.075431

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 804.85
volume 1649.58
SCREENING CHARGE:
cosmo -2.012555
correction 0.014918
total -1.997637
ENERGIES [a.u.]:
Total energy -2322.0961213383753
Total energy + OC corr. -2322.0924049274
Dielectric energy -0.2615516381
Diel. energy + OC corr. -0.2578352271
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
2.000000

Dipole moment

NUC ELEC TOTAL
x 0.133054 -0.146391 -0.013337
y 8.660669 -8.813281 -0.152612
z 3.095843 -2.466966 0.628877
μ [Debye] 1.6452

Quadrupole moment

NUC ELEC TOTAL
xx 833.987449 -839.334976 -5.347527
yy 767.475649 -775.934253 -8.458604
zz 640.371987 -660.482824 -20.110838
xy -0.150326 0.101965 -0.048361
xz -0.309922 0.394005 0.084083
yz -106.678744 102.218890 -4.459854
1/3 trace -11.305656
Anisotropy 15.537164

Orbitals specifications

Serial 1
Label a
Occupied orbitals 54
Secondary orbitals 377
Number of basis functions 431

Final results

Total energy pbe0 -2322.096121338 Eh

IR spectrum

Selected frequency :


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