Title: | /cobaltocenium tripl_BP86 |
Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/105 |
Program: | TURBOMOLE 7.0.1 |
Author: | Mariusz, Radon |
Formula: | C10H10Co |
Calculation type: | Geometry optimization Minimum |
Method(s): | U-DFT (b-p, gridsize:m5) |
Symmetry group of the molecule | c2v |
Symmetry operators: | c2(z) mirror plane sigma(xz) |
Charge | 1 |
Multiplicity | 3 |
Atom1 | Atom2 | Distance |
---|---|---|
Co1 | C2 | 2.223448 |
Co1 | C8 | 2.223448 |
Co1 | C6 | 2.168486 |
Co1 | C5 | 2.168486 |
Co1 | C11 | 2.168486 |
Co1 | C10 | 2.168486 |
Co1 | C7 | 2.145984 |
Co1 | C12 | 2.145984 |
Co1 | C9 | 2.145984 |
Co1 | C4 | 2.145984 |
C2 | C7 | 1.424172 |
C2 | C4 | 1.424172 |
C2 | H3 | 1.087349 |
C4 | C5 | 1.448774 |
C4 | H13 | 1.086952 |
C5 | C6 | 1.410696 |
C5 | H14 | 1.086318 |
C6 | C7 | 1.448774 |
C6 | H15 | 1.086318 |
C7 | H16 | 1.086952 |
C8 | C12 | 1.424172 |
C8 | C9 | 1.424172 |
C8 | H17 | 1.087349 |
C9 | C10 | 1.448774 |
C9 | H18 | 1.086952 |
C10 | C11 | 1.410696 |
C10 | H19 | 1.086318 |
C11 | C12 | 1.448774 |
C11 | H20 | 1.086318 |
C12 | H21 | 1.086952 |
1.000000 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.000000 | 0.000000 | 0.000000 |
y | 0.000000 | 0.000000 | 0.000000 |
z | 7.308059 | -7.146513 | 0.161546 |
μ [Debye] | 0.4106 |
NUC | ELEC | TOTAL | |
---|---|---|---|
xx | 803.136677 | -846.750904 | -43.614226 |
yy | 250.016682 | -292.254667 | -42.237985 |
zz | 256.142295 | -298.483811 | -42.341516 |
xy | -0.000000 | -0.000000 | -0.000000 |
xz | -0.000000 | -0.000000 | -0.000000 |
yz | 0.000000 | -0.000000 | -0.000000 |
1/3 trace | -42.731242 |
Anisotropy | 1.327507 |
Serial | 1 | 2 | 3 | 4 |
Label | a1 | a2 | b1 | b2 |
Occupied orbitals alpha | 18 | 7 | 14 | 10 |
Occupied orbitals beta | 17 | 7 | 13 | 10 |
Secondary orbitals alpha | 102 | 83 | 96 | 85 |
Secondary orbitals beta | 103 | 83 | 97 | 85 |
Number of basis functions | 120 | 90 | 110 | 95 |
Total energy b-p | -1770.026345937 | Eh |
Multiplicity (from alpha-beta) | 3 | |
<S^2> | 2.037 | (expected value: 2.000) |