GENERAL INFO

Title: /env_corr/a1 doubl_ch2cl2
Browse item: https://tungsten.ch.uj.edu.pl:443/browse/handle/100/530
Program: TURBOMOLE 7.5.1
Author: Mariusz, Radon
Formula: C16H28FeN4O2
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 N7 1.956790
Fe1 O2 1.889856
Fe1 N6 2.012996
Fe1 N4 1.956790
Fe1 O3 1.889856
Fe1 N5 2.012996
O2 C8 1.282587
O3 C19 1.282587
N4 C11 1.455553
N4 C10 1.304794
N5 C13 1.474079
N5 H36 1.015769
N5 C12 1.469600
N6 C14 1.474079
N6 C15 1.469600
N6 H51 1.015769
N7 C16 1.455553
N7 C17 1.304794
C8 C20 1.497197
C8 C9 1.376724
C9 C10 1.415177
C9 H37 1.080744
C10 C21 1.499535
C11 H24 1.095965
C11 H25 1.092359
C11 C12 1.513349
C12 H27 1.087371
C12 H26 1.093523
C13 H28 1.092038
C13 H29 1.089901
C13 C14 1.499719
C14 H31 1.089901
C14 H30 1.092038
C15 H33 1.087371
C15 H32 1.093523
C15 C16 1.513349
C16 H35 1.095965
C16 H34 1.092359
C17 C18 1.415177
C17 C22 1.499535
C18 H38 1.080744
C18 C19 1.376724
C19 C23 1.497197
C20 H39 1.092999
C20 H41 1.093240
C20 H40 1.088768
C21 H42 1.094027
C21 H44 1.087781
C21 H43 1.092202
C22 H45 1.087781
C22 H46 1.094027
C22 H47 1.092202
C23 H48 1.093240
C23 H49 1.092999
C23 H50 1.088768

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 1128.66
volume 2664.50
SCREENING CHARGE:
cosmo -1.038749
correction 0.039211
total -0.999538
ENERGIES [a.u.]:
Total energy -2258.7594068745288
Total energy + OC corr. -2258.7561470306
Dielectric energy -0.0667556304
Diel. energy + OC corr. -0.0634957864
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 -12.882314 16.079153 3.196839
μ [Debye] 8.1256

Quadrupole moment

NUC ELEC TOTAL
xx 2145.260885 -2227.643334 -82.382448
yy 2138.406367 -2227.036343 -88.629976
zz 1714.380994 -1800.255285 -85.874291
xy 534.759499 -531.222169 3.537330
xz -0.000000 -0.000000 -0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -85.628905
Anisotropy 8.182132

Orbitals specifications

Serial 1 2
Label a b
Occupied orbitals alpha 50 47
Occupied orbitals beta 49 47
Secondary orbitals alpha 400 398
Secondary orbitals beta 401 398
Number of basis functions 450 445

Final results

Total energy pbe0 -2258.759406875 Eh
Multiplicity (from alpha-beta) 2
<S^2> 0.797 (expected value: 0.750)


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