GENERAL INFO

Title: /fe_tacn2 c2_5b_bp_d3_tzvp_water_opt
Browse item: https://tungsten.ch.uj.edu.pl:443/browse/handle/100/27
Program: TURBOMOLE 6.6
Author: Mariusz, Radon
Formula: C 12 H 30 Fe 1 N 6
Calculation type: Geometry optimization
Method(s): U-DFT (b-p, D3, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c2
Symmetry operators: c2(z)
Charge 2
Multiplicity 5

Bond distances

Atom1 Atom2 Distance
Fe1 N26 2.213995
Fe1 N2 2.213995
N2 C5 1.492699
N2 C9 1.486564
N2 H19 1.021078
N3 C10 1.492118
N3 C8 1.484089
N3 H14 1.021228
N4 C7 1.491433
N4 C6 1.484308
N4 H22 1.021204
C5 C6 1.530052
C5 H11 1.097878
C5 H16 1.097295
C6 H21 1.102767
C6 H15 1.099258
C7 C8 1.530625
C7 H18 1.098168
C7 H24 1.097436
C8 H13 1.103442
C8 H12 1.098750
C9 C10 1.529130
C9 H23 1.103024
C9 H25 1.098509
C10 H17 1.098177
C10 H20 1.097371
N26 C29 1.492699
N26 C30 1.486564
N26 H31 1.021078
N27 C33 1.492118
N27 C32 1.484089
N27 H34 1.021228
N28 C36 1.491433
N28 C35 1.484308
N28 H37 1.021204
C29 C35 1.530052
C29 H38 1.097878
C29 H39 1.097295
C30 C33 1.529130
C30 H40 1.103024
C30 H41 1.098509
C32 C36 1.530625
C32 H43 1.103442
C32 H42 1.098750
C33 H44 1.098177
C33 H45 1.097371
C35 H47 1.102767
C35 H46 1.099258
C36 H48 1.098168
C36 H49 1.097436

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 973.38
volume 2406.79
SCREENING CHARGE:
cosmo -2.032653
correction 0.034122
total -1.998531
ENERGIES [a.u.]:
Total energy -2068.0002327510
Total energy + OC corr. -2067.9927260416
Dielectric energy -0.2520755926
Diel. energy + OC corr. -0.2445688832
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
2.000000

Dipole moment

NUC ELEC TOTAL
x -0.000000 0.000000 0.000000
y -0.000000 0.000000 0.000000
z 6.005978 -5.823897 0.182081
μ [Debye] 0.4628

Quadrupole moment

NUC ELEC TOTAL
xx 1327.045688 -1390.820109 -63.774421
yy 2050.061719 -2107.983429 -57.921710
zz 1033.350646 -1098.763384 -65.412738
xy 539.943645 -536.456811 3.486834
xz -0.000000 -0.000000 -0.000000
yz -0.000000 0.000000 -0.000000
1/3 trace -62.369623
Anisotropy 9.110486

Orbitals specifications

Serial 1 2
Label a b
Occupied orbitals alpha 44 42
Occupied orbitals beta 41 41
Secondary orbitals alpha 350 347
Secondary orbitals beta 353 348
Number of basis functions 394 389

Final results

Total energy b-p -2068.000232751 Eh
D3 Dispersion correction -0.091099122
Multiplicity (from alpha-beta) 5
<S^2> 6.007 (expected value: 6.000)


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