GENERAL INFO
| Title: | /env_corr/a2 quint_vac |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/515 |
| Program: | TURBOMOLE 7.5.0 |
| Author: | Mariusz, Radon |
| Formula: | C18H20B2FeN12 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, ri-j, gridsize:m5) |
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 | N6 | 2.171565 |
| Fe1 | N3 | 2.171565 |
| Fe1 | N7 | 2.171565 |
| Fe1 | N5 | 2.171565 |
| Fe1 | N2 | 2.171565 |
| Fe1 | N4 | 2.171565 |
| N2 | C18 | 1.327922 |
| N2 | N10 | 1.342307 |
| N3 | N11 | 1.342307 |
| N3 | C24 | 1.327922 |
| N4 | N12 | 1.342307 |
| N4 | C30 | 1.327922 |
| N5 | N8 | 1.342307 |
| N5 | C38 | 1.327922 |
| N6 | C44 | 1.327922 |
| N6 | N13 | 1.342307 |
| N7 | C32 | 1.327922 |
| N7 | N9 | 1.342307 |
| N8 | C42 | 1.341277 |
| N8 | B52 | 1.540298 |
| N9 | C36 | 1.341277 |
| N9 | B52 | 1.540298 |
| N10 | C14 | 1.341277 |
| N10 | B50 | 1.540298 |
| N11 | B50 | 1.540298 |
| N11 | C20 | 1.341277 |
| N12 | B50 | 1.540298 |
| N12 | C26 | 1.341277 |
| N13 | B52 | 1.540298 |
| N13 | C48 | 1.341277 |
| C14 | H15 | 1.078979 |
| C14 | C16 | 1.383191 |
| C16 | C18 | 1.397741 |
| C16 | H17 | 1.078035 |
| C18 | H19 | 1.079665 |
| C20 | H21 | 1.078979 |
| C20 | C22 | 1.383191 |
| C22 | C24 | 1.397741 |
| C22 | H23 | 1.078035 |
| C24 | H25 | 1.079665 |
| C26 | H27 | 1.078979 |
| C26 | C28 | 1.383191 |
| C28 | H29 | 1.078035 |
| C28 | C30 | 1.397741 |
| C30 | H31 | 1.079665 |
| C32 | C34 | 1.397741 |
| C32 | H33 | 1.079665 |
| C34 | C36 | 1.383191 |
| C34 | H35 | 1.078035 |
| C36 | H37 | 1.078979 |
| C38 | C40 | 1.397741 |
| C38 | H39 | 1.079665 |
| C40 | H41 | 1.078035 |
| C40 | C42 | 1.383191 |
| C42 | H43 | 1.078979 |
| C44 | C46 | 1.397741 |
| C44 | H45 | 1.079665 |
| C46 | H47 | 1.078035 |
| C46 | C48 | 1.383191 |
| C48 | H49 | 1.078979 |
| B50 | H51 | 1.201919 |
| B52 | H53 | 1.201919 |
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 | 2687.956859 | -2828.234101 | -140.277242 |
| yy | 2687.956859 | -2828.234101 | -140.277242 |
| zz | 4826.638580 | -4957.162645 | -130.524065 |
| xy | -0.000000 | 0.000000 | 0.000000 |
| xz | 0.000000 | -0.000000 | -0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -137.026183 |
| Anisotropy | 9.753177 |
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 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -2667.393664669 | Eh |
| Empirical dispersive energy correction | -0.079279112 | |
| Multiplicity (from alpha-beta) | 5 | |
| <S^2> | 6.008 | (expected value: 6.000) |
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