GENERAL INFO
| Title: | M4_Orca |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/379 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Borowski, Tomasz |
| Formula: | C 25 H 57 Fe 1 N 10 O 9 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP Grid 5 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.090000 |
| C2 | C5 | 1.486041 |
| C2 | H4 | 1.094900 |
| C2 | H3 | 1.092592 |
| C5 | N6 | 1.383926 |
| C5 | C11 | 1.361832 |
| N6 | C8 | 1.355782 |
| N6 | H7 | 1.016298 |
| C8 | N10 | 1.318740 |
| C8 | H9 | 1.076531 |
| N10 | Fe73 | 2.170193 |
| N10 | C11 | 1.381776 |
| C11 | H12 | 1.075293 |
| H13 | C14 | 1.090000 |
| C14 | C17 | 1.548072 |
| C14 | H16 | 1.094567 |
| C14 | H15 | 1.091774 |
| C17 | C20 | 1.523909 |
| C17 | H18 | 1.092427 |
| C17 | H19 | 1.090573 |
| C20 | O21 | 1.303095 |
| C20 | O22 | 1.235025 |
| O21 | Fe73 | 2.109580 |
| H23 | C24 | 1.090000 |
| C24 | C27 | 1.524398 |
| C24 | H26 | 1.097191 |
| C24 | H25 | 1.095409 |
| C27 | C30 | 1.537341 |
| C27 | H29 | 1.095656 |
| C27 | H28 | 1.095511 |
| C30 | N33 | 1.460079 |
| C30 | H32 | 1.091863 |
| C30 | H31 | 1.091517 |
| N33 | C35 | 1.341374 |
| N33 | H34 | 1.020285 |
| C35 | N36 | 1.340045 |
| C35 | N39 | 1.336055 |
| N36 | H38 | 1.021160 |
| N36 | H37 | 1.016546 |
| N39 | H40 | 1.022692 |
| N39 | H41 | 1.022324 |
| H42 | C43 | 1.090000 |
| C43 | C46 | 1.492921 |
| C43 | H45 | 1.095294 |
| C43 | H44 | 1.091966 |
| C46 | N47 | 1.385284 |
| C46 | C52 | 1.368784 |
| N47 | C49 | 1.353415 |
| N47 | H48 | 1.017886 |
| C49 | N51 | 1.321627 |
| C49 | H50 | 1.075274 |
| N51 | C52 | 1.381026 |
| C52 | H53 | 1.075828 |
| H54 | C55 | 1.090000 |
| C55 | C58 | 1.539461 |
| C55 | H56 | 1.095542 |
| C55 | H57 | 1.092377 |
| C58 | C61 | 1.524222 |
| C58 | H60 | 1.094415 |
| C58 | H59 | 1.094203 |
| C61 | N64 | 1.471225 |
| C61 | H63 | 1.091309 |
| C61 | H62 | 1.089500 |
| N64 | C66 | 1.341972 |
| N64 | H65 | 1.019982 |
| C66 | N67 | 1.346171 |
| C66 | N70 | 1.333798 |
| N67 | H68 | 1.028115 |
| N67 | H69 | 1.023896 |
| N70 | H72 | 1.043600 |
| N70 | H71 | 1.018713 |
| Fe73 | O80 | 2.122983 |
| Fe73 | O74 | 1.966735 |
| O74 | C75 | 1.289382 |
| C75 | C77 | 1.414502 |
| C75 | H76 | 1.095137 |
| C77 | C79 | 1.422680 |
| C77 | O78 | 1.332415 |
| C79 | C81 | 1.508888 |
| C79 | O80 | 1.310275 |
| C81 | C84 | 1.547529 |
| C81 | H82 | 1.095831 |
| C81 | H83 | 1.092639 |
| C84 | C87 | 1.534533 |
| C84 | H86 | 1.096656 |
| C84 | H85 | 1.092735 |
| C87 | H89 | 1.095965 |
| C87 | H88 | 1.094361 |
| C87 | H90 | 1.090668 |
| O91 | H92 | 0.987900 |
| O91 | H93 | 0.965607 |
| O94 | H95 | 1.000793 |
| O94 | H96 | 0.994123 |
| O97 | H98 | 0.987545 |
| O97 | H99 | 0.971586 |
| O100 | H101 | 0.987159 |
| O100 | H102 | 0.978864 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3474.06592902 | Eh |
| Nuclear Repulsion | 7145.88750716 | Eh |
| Electronic Energy | -10619.95343618 | Eh |
| One Electron Energy | -19074.18788442 | Eh |
| Two Electron Energy | 8454.23444824 | Eh |
| Potential Energy | -6930.80275797 | Eh |
| Kinetic Energy | 3456.73682896 | Eh |
| Virial Ratio | 2.00501314 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.33862 | 35.54707 | 8.20845 |
| y | -56.36617 | 41.10637 | -15.25981 |
| z | -19.70000 | 22.29822 | 2.59822 |
| μ [Debye] | 44.53525 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3474.06592902 | Eh |
| Nuclear Repulsion | 7145.88750716 | Eh |
| <S^2> | 6.014 | (expected value: 6) |
Report data
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