GENERAL INFO
| Title: | /manganocene doubl_PBE0_toluene |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/75 |
| Program: | TURBOMOLE 7.0.1 |
| Author: | Mariusz, Radon |
| Formula: | C10H10Mn |
| Calculation type: | Geometry optimization |
| Method(s): | U-DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c2v |
| Symmetry operators: | c2(z) mirror plane sigma(xz) |
| Charge | 0 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | C2 | 2.172737 |
| Mn1 | C8 | 2.172737 |
| Mn1 | C9 | 2.133461 |
| Mn1 | C7 | 2.133461 |
| Mn1 | C12 | 2.133461 |
| Mn1 | C4 | 2.133461 |
| Mn1 | C11 | 2.086803 |
| Mn1 | C10 | 2.086803 |
| Mn1 | C6 | 2.086803 |
| Mn1 | C5 | 2.086803 |
| C2 | C4 | 1.411833 |
| C2 | C7 | 1.411833 |
| C2 | H3 | 1.080928 |
| C4 | C5 | 1.420949 |
| C4 | H13 | 1.080251 |
| C5 | C6 | 1.425755 |
| C5 | H14 | 1.079818 |
| C6 | C7 | 1.420949 |
| C6 | H15 | 1.079818 |
| C7 | H16 | 1.080251 |
| C8 | C12 | 1.411833 |
| C8 | C9 | 1.411833 |
| C8 | H17 | 1.080928 |
| C9 | C10 | 1.420949 |
| C9 | H18 | 1.080251 |
| C10 | C11 | 1.425755 |
| C10 | H19 | 1.079818 |
| C11 | C12 | 1.420949 |
| C11 | H20 | 1.079818 |
| C12 | H21 | 1.080251 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 650.31 |
| volume | 1308.15 |
| SCREENING CHARGE: | |
| cosmo | -0.030837 |
| correction | 0.030407 |
| total | -0.000430 |
| ENERGIES [a.u.]: | |
| Total energy | -1537.5495605140 |
| Total energy + OC corr. | -1537.5495283360 |
| Dielectric energy | -0.0036178869 |
| Diel. energy + OC corr. | -0.0035857089 |
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 | -0.673103 | 0.814728 | 0.141625 |
| μ [Debye] | 0.3600 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 249.226218 | -299.255216 | -50.028999 |
| yy | 762.756830 | -823.904472 | -61.147641 |
| zz | 248.979620 | -298.998950 | -50.019329 |
| xy | -0.000000 | 0.000000 | 0.000000 |
| xz | 0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -53.731990 |
| Anisotropy | 11.123480 |
Orbitals specifications
| Serial | 1 | 2 | 3 | 4 |
| Label | a1 | a2 | b1 | b2 |
| Occupied orbitals alpha | 18 | 7 | 10 | 13 |
| Occupied orbitals beta | 17 | 7 | 10 | 13 |
| Secondary orbitals alpha | 102 | 83 | 85 | 97 |
| Secondary orbitals beta | 103 | 83 | 85 | 97 |
| Number of basis functions | 120 | 90 | 95 | 110 |
Final results
| Total energy pbe0 | -1537.549560514 | Eh |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.761 | (expected value: 0.750) |
Report data
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