GENERAL INFO

Title: /env_corr/a2 quint_chcl3
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/517
Program: TURBOMOLE 7.5.1
Author: Mariusz, Radon
Formula: C18H20B2FeN12
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 d3d
Symmetry operators: s6(z)
c2(x)
Charge -0
Multiplicity 5

Bond distances

Atom1 Atom2 Distance
Fe1 N2 2.171672
Fe1 N3 2.171672
Fe1 N5 2.171672
Fe1 N6 2.171672
Fe1 N7 2.171672
Fe1 N4 2.171672
N2 N10 1.342121
N2 C18 1.327747
N3 N11 1.342121
N3 C24 1.327747
N4 N12 1.342121
N4 C30 1.327747
N5 N8 1.342121
N5 C38 1.327747
N6 N13 1.342121
N6 C44 1.327747
N7 N9 1.342121
N7 C32 1.327747
N8 B52 1.540059
N8 C42 1.340936
N9 B52 1.540059
N9 C36 1.340936
N10 B50 1.540059
N10 C14 1.340936
N11 B50 1.540059
N11 C20 1.340936
N12 B50 1.540059
N12 C26 1.340936
N13 B52 1.540059
N13 C48 1.340936
C14 C16 1.382773
C14 H15 1.078726
C16 C18 1.397293
C16 H17 1.077750
C18 H19 1.079619
C20 C22 1.382773
C20 H21 1.078726
C22 C24 1.397293
C22 H23 1.077750
C24 H25 1.079619
C26 C28 1.382773
C26 H27 1.078726
C28 C30 1.397293
C28 H29 1.077750
C30 H31 1.079619
C32 C34 1.397293
C32 H33 1.079619
C34 C36 1.382773
C34 H35 1.077750
C36 H37 1.078726
C38 C40 1.397293
C38 H39 1.079619
C40 C42 1.382773
C40 H41 1.077750
C42 H43 1.078726
C44 C46 1.397293
C44 H45 1.079619
C46 C48 1.382773
C46 H47 1.077750
C48 H49 1.078726
B50 H51 1.202308
B52 H53 1.202308

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 1294.53
volume 3318.72
SCREENING CHARGE:
cosmo -0.044349
correction 0.043298
total -0.001052
ENERGIES [a.u.]:
Total energy -2667.4050583715330
Total energy + OC corr. -2667.4053945744
Dielectric energy -0.0122332467
Diel. energy + OC corr. -0.0125694495
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 0.000000 -0.000000 -0.000000
y 0.000000 -0.000000 -0.000000
z 0.000000 0.000000 0.000000
μ [Debye] 0.0000

Quadrupole moment

NUC ELEC TOTAL
xx 2687.137247 -2826.356178 -139.218931
yy 2687.137247 -2826.356178 -139.218931
zz 4826.944063 -4954.302988 -127.358925
xy 0.000000 -0.000000 -0.000000
xz -0.000000 -0.000000 -0.000000
yz 0.000000 -0.000000 -0.000000
1/3 trace -135.265596
Anisotropy 11.860006

Orbitals specifications

Serial 1 2 3 4 5 6
Label a1g a2g eg a1u a2u eu
Occupied orbitals alpha 21 3 40 3 19 40
Occupied orbitals beta 21 3 36 3 19 40
Secondary orbitals alpha 125 51 151 52 123 149
Secondary orbitals beta 125 51 155 52 123 149
Number of basis functions 146 54 191 55 142 189

Final results

Total energy pbe0 -2667.405058372 Eh
Multiplicity (from alpha-beta) 5
<S^2> 6.008 (expected value: 6.000)


Report data Creative Commons License
This HTML file Creative Commons License