GENERAL INFO
| Title: | /env_corr/a1 doubl_vac |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/528 |
| Program: | TURBOMOLE 7.5.1 |
| 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 | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N7 | 1.956276 |
| Fe1 | O2 | 1.894504 |
| Fe1 | N6 | 2.008803 |
| Fe1 | N4 | 1.956276 |
| Fe1 | O3 | 1.894504 |
| Fe1 | N5 | 2.008803 |
| O2 | C8 | 1.282753 |
| O3 | C19 | 1.282753 |
| N4 | C11 | 1.456120 |
| N4 | C10 | 1.303671 |
| N5 | C13 | 1.474770 |
| N5 | H36 | 1.015830 |
| N5 | C12 | 1.469288 |
| N6 | C14 | 1.474770 |
| N6 | C15 | 1.469288 |
| N6 | H51 | 1.015830 |
| N7 | C16 | 1.456120 |
| N7 | C17 | 1.303671 |
| C8 | C20 | 1.497721 |
| C8 | C9 | 1.376570 |
| C9 | C10 | 1.416757 |
| C9 | H37 | 1.080919 |
| C10 | C21 | 1.499326 |
| C11 | H24 | 1.095440 |
| C11 | H25 | 1.092428 |
| C11 | C12 | 1.513063 |
| C12 | H27 | 1.087342 |
| C12 | H26 | 1.093240 |
| C13 | H28 | 1.091643 |
| C13 | H29 | 1.089788 |
| C13 | C14 | 1.498833 |
| C14 | H31 | 1.089788 |
| C14 | H30 | 1.091643 |
| C15 | H33 | 1.087342 |
| C15 | H32 | 1.093240 |
| C15 | C16 | 1.513063 |
| C16 | H35 | 1.095440 |
| C16 | H34 | 1.092428 |
| C17 | C18 | 1.416757 |
| C17 | C22 | 1.499326 |
| C18 | H38 | 1.080919 |
| C18 | C19 | 1.376570 |
| C19 | C23 | 1.497721 |
| C20 | H39 | 1.093165 |
| C20 | H41 | 1.093357 |
| C20 | H40 | 1.088921 |
| C21 | H42 | 1.093982 |
| C21 | H44 | 1.087882 |
| C21 | H43 | 1.092309 |
| C22 | H45 | 1.087882 |
| C22 | H46 | 1.093982 |
| C22 | H47 | 1.092309 |
| C23 | H50 | 1.088921 |
| C23 | H48 | 1.093357 |
| C23 | H49 | 1.093165 |
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 | -14.765066 | 16.954297 | 2.189230 |
| μ [Debye] | 5.5645 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 2140.880956 | -2223.544112 | -82.663157 |
| yy | 2171.012671 | -2257.786457 | -86.773786 |
| zz | 1690.919049 | -1777.180294 | -86.261245 |
| xy | 531.285942 | -527.440401 | 3.845541 |
| xz | 0.000000 | -0.000000 | -0.000000 |
| yz | -0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -85.232729 |
| Anisotropy | 7.708285 |
Orbitals specifications
| Serial | 1 | 2 |
| Label | a | b |
| Occupied orbitals alpha | 50 | 47 |
| Occupied orbitals beta | 49 | 47 |
| Secondary orbitals alpha | 400 | 398 |
| Secondary orbitals beta | 401 | 398 |
| 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 | -2258.695463693 | Eh |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.803 | (expected value: 0.750) |
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