GENERAL INFO
| Title: | /env_corr/a1 sext_vac |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/527 |
| Program: | TURBOMOLE 7.5.0 |
| Author: | Mariusz, Radon |
| Formula: | C16H28FeN4O2 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, ri-j, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c2 |
| Symmetry operators: | c2(z) |
| Charge | 1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N7 | 2.107903 |
| Fe1 | O2 | 1.943772 |
| Fe1 | N6 | 2.213416 |
| Fe1 | N4 | 2.107903 |
| Fe1 | O3 | 1.943772 |
| Fe1 | N5 | 2.213416 |
| O2 | C8 | 1.287674 |
| O3 | C19 | 1.287674 |
| N4 | C11 | 1.454534 |
| N4 | C10 | 1.308920 |
| N5 | C13 | 1.466076 |
| N5 | H36 | 1.014707 |
| N5 | C12 | 1.463835 |
| N6 | C14 | 1.466076 |
| N6 | C15 | 1.463835 |
| N6 | H51 | 1.014707 |
| N7 | C16 | 1.454534 |
| N7 | C17 | 1.308920 |
| C8 | C20 | 1.494679 |
| C8 | C9 | 1.375877 |
| C9 | C10 | 1.420069 |
| C9 | H37 | 1.080973 |
| C10 | C21 | 1.497918 |
| C11 | H24 | 1.095498 |
| C11 | H25 | 1.094384 |
| C11 | C12 | 1.517309 |
| C12 | H27 | 1.090217 |
| C12 | H26 | 1.094382 |
| C13 | H28 | 1.093232 |
| C13 | H29 | 1.091161 |
| C13 | C14 | 1.509707 |
| C14 | H31 | 1.091161 |
| C14 | H30 | 1.093232 |
| C15 | H33 | 1.090217 |
| C15 | H32 | 1.094382 |
| C15 | C16 | 1.517309 |
| C16 | H35 | 1.095498 |
| C16 | H34 | 1.094384 |
| C17 | C18 | 1.420069 |
| C17 | C22 | 1.497918 |
| C18 | H38 | 1.080973 |
| C18 | C19 | 1.375877 |
| C19 | C23 | 1.494679 |
| C20 | H39 | 1.093353 |
| C20 | H41 | 1.093488 |
| C20 | H40 | 1.088733 |
| C21 | H42 | 1.093324 |
| C21 | H44 | 1.087440 |
| C21 | H43 | 1.093448 |
| C22 | H45 | 1.087440 |
| C22 | H46 | 1.093324 |
| C22 | H47 | 1.093448 |
| C23 | H50 | 1.088733 |
| C23 | H48 | 1.093488 |
| C23 | H49 | 1.093353 |
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 | -44.259113 | 46.151328 | 1.892215 |
| μ [Debye] | 4.8095 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 2227.808368 | -2310.480045 | -82.671677 |
| yy | 2750.444747 | -2832.471583 | -82.026836 |
| zz | 1532.192243 | -1624.168924 | -91.976681 |
| xy | 669.238466 | -664.158191 | 5.080275 |
| xz | 0.000000 | -0.000000 | -0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -85.558398 |
| Anisotropy | 13.054759 |
Orbitals specifications
| Serial | 1 | 2 |
| Label | a | b |
| Occupied orbitals alpha | 51 | 48 |
| Occupied orbitals beta | 48 | 46 |
| Secondary orbitals alpha | 399 | 397 |
| Secondary orbitals beta | 402 | 399 |
| Number of basis functions | 450 | 445 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -2258.706160465 | Eh |
| Empirical dispersive energy correction | -0.064623825 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.761 | (expected value: 8.750) |
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