GENERAL INFO
| Title: | /ferrocene singl_BP86_ethanol |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/82 |
| Program: | TURBOMOLE 7.0.1 |
| Author: | Mariusz, Radon |
| Formula: | C10H10Fe |
| Calculation type: | Geometry optimization |
| Method(s): | DFT (b-p, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | d5h |
| Symmetry operators: | c5(z) c2(x) mirror plane sigma(xy) |
| Charge | 0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C15 | 2.049693 |
| Fe1 | C5 | 2.049693 |
| Fe1 | C4 | 2.049693 |
| Fe1 | C14 | 2.049693 |
| Fe1 | C3 | 2.049693 |
| Fe1 | C16 | 2.049693 |
| Fe1 | C13 | 2.049693 |
| Fe1 | C6 | 2.049693 |
| Fe1 | C12 | 2.049693 |
| Fe1 | C2 | 2.049693 |
| C2 | C6 | 1.435458 |
| C2 | C3 | 1.435458 |
| C2 | H7 | 1.087006 |
| C3 | C4 | 1.435458 |
| C3 | H8 | 1.087006 |
| C4 | C5 | 1.435458 |
| C4 | H9 | 1.087006 |
| C5 | C6 | 1.435458 |
| C5 | H10 | 1.087006 |
| C6 | H11 | 1.087006 |
| C12 | C16 | 1.435458 |
| C12 | C13 | 1.435458 |
| C12 | H17 | 1.087006 |
| C13 | C14 | 1.435458 |
| C13 | H18 | 1.087006 |
| C14 | C15 | 1.435458 |
| C14 | H19 | 1.087006 |
| C15 | C16 | 1.435458 |
| C15 | H20 | 1.087006 |
| C16 | H21 | 1.087006 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 645.52 |
| volume | 1305.37 |
| SCREENING CHARGE: | |
| cosmo | -0.030768 |
| correction | 0.030376 |
| total | -0.000392 |
| ENERGIES [a.u.]: | |
| Total energy | -1651.2403836132 |
| Total energy + OC corr. | -1651.2403543104 |
| Dielectric energy | -0.0071731588 |
| Diel. energy + OC corr. | -0.0071438560 |
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 | 254.855175 | -304.320101 | -49.464926 |
| yy | 254.855175 | -304.320101 | -49.464926 |
| zz | 677.101726 | -738.167377 | -61.065651 |
| xy | 0.000000 | -0.000000 | -0.000000 |
| xz | -0.000000 | -0.000000 | -0.000000 |
| yz | -0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -53.331834 |
| Anisotropy | 11.600726 |
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 | -1651.240383613 | Eh |
Report data
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