GENERAL INFO

Title: /env_corr/a1 doubl_acetone
Browse item: https://tungsten.ch.uj.edu.pl:443/browse/handle/100/536
Program: TURBOMOLE 7.5.1
Author: Mariusz, Radon
Formula: C22H40FeN4O4
Calculation type: Geometry optimization
Method(s): U-DFT (pbe0, ri-j, 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 c2
Symmetry operators: c2(z)
Charge 1
Multiplicity 2

Bond distances

Atom1 Atom2 Distance
Fe1 N6 2.006629
Fe1 N5 2.006629
Fe1 N7 1.960590
Fe1 N4 1.960590
Fe1 O3 1.899361
Fe1 O2 1.899361
O2 C8 1.281104
O3 C19 1.281104
N4 C11 1.454672
N4 C10 1.302616
N5 C13 1.472281
N5 C12 1.466114
N5 H36 1.026511
N6 C14 1.472281
N6 C15 1.466114
N6 H51 1.026511
N7 C16 1.454672
N7 C17 1.302616
C8 C20 1.497802
C8 C9 1.376665
C9 C10 1.415869
C9 H37 1.081014
C10 C21 1.499926
C11 C12 1.512339
C11 H24 1.096306
C11 H25 1.092192
C12 H26 1.093970
C12 H27 1.088043
C13 C14 1.498610
C13 H28 1.092679
C13 H29 1.089867
C14 H30 1.092679
C14 H31 1.089867
C15 C16 1.512339
C15 H32 1.093970
C15 H33 1.088043
C16 H35 1.096306
C16 H34 1.092192
C17 C22 1.499926
C17 C18 1.415869
C18 C19 1.376665
C18 H38 1.081014
C19 C23 1.497802
C20 H41 1.093323
C20 H39 1.093135
C20 H40 1.089036
C21 H42 1.093708
C21 H43 1.092394
C21 H44 1.087904
C22 H46 1.093708
C22 H47 1.092394
C22 H45 1.087904
C23 H48 1.093323
C23 H49 1.093135
C23 H50 1.089036
C52 C54 1.495673
C52 C57 1.494450
C52 O71 1.217609
C53 C55 1.495673
C53 C56 1.494450
C53 O70 1.217609
C54 H61 1.094874
C54 H62 1.091013
C54 H63 1.088345
C55 H58 1.094874
C55 H59 1.091013
C55 H60 1.088345
C56 H65 1.093736
C56 H66 1.093114
C56 H64 1.088228
C57 H68 1.093736
C57 H69 1.093114
C57 H67 1.088228

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 1414.16
volume 3847.74
SCREENING CHARGE:
cosmo -1.042624
correction 0.042892
total -0.999732
ENERGIES [a.u.]:
Total energy -2644.8251105596319
Total energy + OC corr. -2644.8213558903
Dielectric energy -0.0638724603
Diel. energy + OC corr. -0.0601177909
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x -0.000000 -0.000000 -0.000000
y -0.000000 0.000000 0.000000
z 3.628100 -2.469910 1.158190
μ [Debye] 2.9438

Quadrupole moment

NUC ELEC TOTAL
xx 2391.230840 -2509.582333 -118.351493
yy 7163.666617 -7242.111769 -78.445152
zz 2089.131095 -2223.182545 -134.051449
xy 711.362856 -709.070271 2.292584
xz -0.000000 -0.000000 -0.000000
yz 0.000000 0.000000 0.000000
1/3 trace -110.282698
Anisotropy 49.812652

Orbitals specifications

Serial 1 2
Label a b
Occupied orbitals alpha 66 63
Occupied orbitals beta 65 63
Secondary orbitals alpha 544 542
Secondary orbitals beta 545 542
Number of basis functions 610 605

Final results

Total energy pbe0 -2644.825110560 Eh
Multiplicity (from alpha-beta) 2
<S^2> 0.793 (expected value: 0.750)


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