GENERAL INFO
| Title: | /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_5_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494301 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H33F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081794 |
| C1 | C2 | 1.425207 |
| C1 | C5 | 1.426675 |
| C1 | Fe19 | 2.058735 |
| C2 | C3 | 1.439271 |
| C2 | H7 | 1.082130 |
| C2 | Fe19 | 2.035783 |
| C3 | P20 | 1.820602 |
| C3 | C4 | 1.436639 |
| C3 | Fe19 | 2.033534 |
| C4 | H8 | 1.081188 |
| C4 | Fe19 | 2.041801 |
| C4 | C5 | 1.426784 |
| C5 | H9 | 1.082221 |
| C5 | Fe19 | 2.056635 |
| C10 | H13 | 1.082072 |
| C10 | C11 | 1.426477 |
| C10 | C12 | 1.425850 |
| C10 | Fe19 | 2.058434 |
| C11 | H15 | 1.082019 |
| C11 | C14 | 1.426969 |
| C11 | Fe19 | 2.051099 |
| C12 | C16 | 1.434964 |
| C12 | Fe19 | 2.055931 |
| C12 | H17 | 1.081594 |
| C14 | C16 | 1.439121 |
| C14 | H18 | 1.081974 |
| C14 | Fe19 | 2.030433 |
| C16 | P21 | 1.830218 |
| C16 | Fe19 | 2.044961 |
| P20 | C22 | 1.841486 |
| P20 | Ni66 | 2.158605 |
| P20 | C33 | 1.840015 |
| P21 | C55 | 1.842310 |
| P21 | C44 | 1.847269 |
| P21 | Ni66 | 2.167841 |
| C22 | C23 | 1.398700 |
| C22 | C24 | 1.397028 |
| C23 | H26 | 1.087347 |
| C23 | C25 | 1.390472 |
| C24 | C27 | 1.392320 |
| C24 | H28 | 1.089478 |
| C25 | H30 | 1.086422 |
| C25 | C29 | 1.393607 |
| C27 | C29 | 1.391405 |
| C27 | H31 | 1.086279 |
| C29 | H32 | 1.086389 |
| C33 | C34 | 1.400576 |
| C33 | C35 | 1.396888 |
| C34 | H37 | 1.087923 |
| C34 | C36 | 1.389177 |
| C35 | C38 | 1.392734 |
| C35 | H39 | 1.086485 |
| C36 | C40 | 1.393947 |
| C36 | H41 | 1.086411 |
| C38 | H42 | 1.086466 |
| C38 | C40 | 1.391052 |
| C40 | H43 | 1.086076 |
| C44 | C46 | 1.397550 |
| C44 | C45 | 1.400058 |
| C45 | H48 | 1.084424 |
| C45 | C47 | 1.388613 |
| C46 | H50 | 1.085366 |
| C46 | C49 | 1.393503 |
| C47 | C51 | 1.393388 |
| C47 | H52 | 1.086358 |
| C49 | C51 | 1.390693 |
| C49 | H53 | 1.086554 |
| C51 | H54 | 1.086338 |
| C55 | C56 | 1.397820 |
| C55 | C57 | 1.396829 |
| C56 | C58 | 1.390368 |
| C56 | H59 | 1.086792 |
| C57 | H61 | 1.087324 |
| C57 | C60 | 1.391433 |
| C58 | C62 | 1.393267 |
| C58 | H63 | 1.086479 |
| C60 | H64 | 1.086410 |
| C60 | C62 | 1.391246 |
| C62 | H65 | 1.086383 |
| Ni66 | C71 | 2.026118 |
| Ni66 | C72 | 2.017111 |
| C67 | C68 | 1.420259 |
| C67 | H77 | 1.084633 |
| C67 | C69 | 1.362665 |
| C68 | H76 | 1.085617 |
| C68 | C70 | 1.371867 |
| C69 | O78 | 1.422426 |
| C69 | C71 | 1.423221 |
| C70 | H75 | 1.086795 |
| C70 | C72 | 1.429741 |
| C71 | C72 | 1.442395 |
| C71 | H73 | 1.088798 |
| C72 | H74 | 1.089401 |
| O78 | S79 | 1.639658 |
| S79 | O81 | 1.459953 |
| S79 | C82 | 1.900724 |
| S79 | O80 | 1.455756 |
| C82 | F85 | 1.336734 |
| C82 | F84 | 1.330727 |
| C82 | F83 | 1.332030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5960.00388961109820 | Eh |
| Nuclear Repulsion | 10254.75838913874395 | Eh |
| Electronic Energy | -16214.76227874984215 | Eh |
| One Electron Energy | -28663.98748940999940 | Eh |
| Two Electron Energy | 12449.22521066015725 | Eh |
| Potential Energy | -11903.02381836396489 | Eh |
| Kinetic Energy | 5943.01992875286669 | Eh |
| Virial Ratio | 2.00285779974859 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.261185757 | -12.085695479 | 2.175490278 |
| y | -12.134221039 | 11.086197901 | -1.048023138 |
| z | 33.701948207 | -32.712955627 | 0.988992581 |
| μ [Debye] | 6.632688688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5960.00388961 | Eh |
| Dispersion correction | -0.06283062 | Eh |
| Final Single Point Energy | -5960.02485985 | Eh |
| Nuclear Repulsion | 10254.75838914 | Eh |
| Zero point vibrational energy | 0.63321331 | Eh |
| Total enthalpy | -5959.34353669 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08002008 | Eh |
| Rotational entropy | 0.01859032 | Eh |
| Translational entropy | 0.02188415 | Eh |
| Final entropy | 0.12049456 | Eh |
| Final Gibbs free energy | -5959.46403125 | Eh |
Report data
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