GENERAL INFO
| Title: | /cobaltocenium singl_BP86_water |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/106 |
| Program: | TURBOMOLE 7.0.1 |
| Author: | Mariusz, Radon |
| Formula: | C10H10Co |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | DFT (b-p, ri-j, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | d5h |
| Symmetry operators: | c5(z) c2(x) mirror plane sigma(xy) |
| Charge | 1 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Co1 | C2 | 2.049280 |
| Co1 | C8 | 2.049280 |
| Co1 | C11 | 2.049280 |
| Co1 | C6 | 2.049280 |
| Co1 | C5 | 2.049280 |
| Co1 | C10 | 2.049280 |
| Co1 | C7 | 2.049280 |
| Co1 | C12 | 2.049280 |
| Co1 | C4 | 2.049280 |
| Co1 | C9 | 2.049280 |
| C2 | C7 | 1.433502 |
| C2 | C4 | 1.433502 |
| C2 | H3 | 1.086079 |
| C4 | C5 | 1.433502 |
| C4 | H13 | 1.086079 |
| C5 | C6 | 1.433502 |
| C5 | H14 | 1.086079 |
| C6 | C7 | 1.433502 |
| C6 | H15 | 1.086079 |
| C7 | H16 | 1.086079 |
| C8 | C9 | 1.433502 |
| C8 | C12 | 1.433502 |
| C8 | H17 | 1.086079 |
| C9 | C10 | 1.433502 |
| C9 | H18 | 1.086079 |
| C10 | C11 | 1.433502 |
| C10 | H19 | 1.086079 |
| C11 | C12 | 1.433502 |
| C11 | H20 | 1.086079 |
| C12 | H21 | 1.086079 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 640.74 |
| volume | 1300.31 |
| SCREENING CHARGE: | |
| cosmo | -1.021402 |
| correction | 0.022332 |
| total | -0.999069 |
| ENERGIES [a.u.]: | |
| Total energy | -1770.1759475867 |
| Total energy + OC corr. | -1770.1727447271 |
| Dielectric energy | -0.0782922342 |
| Diel. energy + OC corr. | -0.0750893746 |
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 | 0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 0.0000 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 254.166514 | -295.364860 | -41.198346 |
| yy | 254.166514 | -295.364860 | -41.198346 |
| zz | 674.261638 | -720.757241 | -46.495603 |
| xy | 0.000000 | 0.000000 | 0.000000 |
| xz | 0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -42.964098 |
| Anisotropy | 5.297257 |
Orbitals specifications
| Serial | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 |
| Label | a1' | a2' | e1' | e2' | a1" | a2" | e1" | e2" |
| Occupied orbitals | 8 | 0 | 6 | 4 | 0 | 6 | 4 | 3 |
| Secondary orbitals | 28 | 11 | 36 | 38 | 11 | 25 | 37 | 35 |
| Number of basis functions | 36 | 11 | 42 | 42 | 11 | 31 | 41 | 38 |
Final results
| Total energy b-p | -1770.175947587 | Eh |
IR spectrum
Selected frequency :
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