GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494316 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H32F3FeNNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.426479 |
| C1 | C2 | 1.425614 |
| C1 | H6 | 1.081822 |
| C1 | Fe19 | 2.057582 |
| C2 | H7 | 1.082181 |
| C2 | C3 | 1.438957 |
| C2 | Fe19 | 2.033311 |
| C3 | P20 | 1.823725 |
| C3 | Fe19 | 2.032229 |
| C3 | C4 | 1.436280 |
| C4 | C5 | 1.426516 |
| C4 | Fe19 | 2.044365 |
| C4 | H8 | 1.081202 |
| C5 | Fe19 | 2.058561 |
| C5 | H9 | 1.082157 |
| C10 | Fe19 | 2.059484 |
| C10 | C12 | 1.426357 |
| C10 | C11 | 1.425997 |
| C10 | H13 | 1.082046 |
| C11 | Fe19 | 2.056561 |
| C11 | C14 | 1.425673 |
| C11 | H15 | 1.081776 |
| C12 | Fe19 | 2.045912 |
| C12 | H17 | 1.081173 |
| C12 | C16 | 1.436974 |
| C14 | Fe19 | 2.030315 |
| C14 | C16 | 1.439858 |
| C14 | H18 | 1.081961 |
| C16 | Fe19 | 2.033017 |
| C16 | P21 | 1.822422 |
| P20 | C33 | 1.839936 |
| P20 | Ni66 | 2.168269 |
| P20 | C22 | 1.840028 |
| P21 | C55 | 1.839808 |
| P21 | Ni66 | 2.177221 |
| P21 | C44 | 1.843972 |
| C22 | C24 | 1.396118 |
| C22 | C23 | 1.398290 |
| C23 | H26 | 1.087290 |
| C23 | C25 | 1.390154 |
| C24 | C27 | 1.391655 |
| C24 | H28 | 1.088706 |
| C25 | H30 | 1.086369 |
| C25 | C29 | 1.393346 |
| C27 | C29 | 1.391030 |
| C27 | H31 | 1.086085 |
| C29 | H32 | 1.086341 |
| C33 | C35 | 1.396791 |
| C33 | C34 | 1.399414 |
| C34 | H37 | 1.086034 |
| C34 | C36 | 1.388579 |
| C35 | H39 | 1.086257 |
| C35 | C38 | 1.392628 |
| C36 | C40 | 1.392830 |
| C36 | H41 | 1.086034 |
| C38 | H42 | 1.086482 |
| C38 | C40 | 1.391047 |
| C40 | H43 | 1.086426 |
| C44 | C45 | 1.400359 |
| C44 | C46 | 1.397012 |
| C45 | C47 | 1.388828 |
| C45 | H48 | 1.086925 |
| C46 | C49 | 1.392791 |
| C46 | H50 | 1.085837 |
| C47 | H52 | 1.086316 |
| C47 | C51 | 1.393284 |
| C49 | H53 | 1.086374 |
| C49 | C51 | 1.390441 |
| C51 | H54 | 1.086011 |
| C55 | C56 | 1.398789 |
| C55 | C57 | 1.396454 |
| C56 | C58 | 1.389973 |
| C56 | H59 | 1.087370 |
| C57 | H61 | 1.088275 |
| C57 | C60 | 1.392516 |
| C58 | C62 | 1.393970 |
| C58 | H63 | 1.086377 |
| C60 | H64 | 1.086256 |
| C60 | C62 | 1.390982 |
| C62 | H65 | 1.086382 |
| Ni66 | C67 | 1.977793 |
| Ni66 | C76 | 1.999156 |
| C67 | C76 | 1.449002 |
| C67 | O68 | 1.449345 |
| C67 | N84 | 1.359765 |
| O68 | S69 | 1.645770 |
| S69 | O70 | 1.457168 |
| S69 | C72 | 1.898997 |
| S69 | O71 | 1.455127 |
| C72 | F75 | 1.335791 |
| C72 | F74 | 1.336443 |
| C72 | F73 | 1.337296 |
| C76 | C78 | 1.421657 |
| C76 | H77 | 1.089081 |
| C78 | C80 | 1.374279 |
| C78 | H79 | 1.087395 |
| C80 | H81 | 1.085292 |
| C80 | C82 | 1.416993 |
| C82 | H83 | 1.090177 |
| C82 | N84 | 1.312073 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.05347183020058 | Eh |
| Nuclear Repulsion | 10367.93064266154397 | Eh |
| Electronic Energy | -16343.98411449174455 | Eh |
| One Electron Energy | -28912.55242290435126 | Eh |
| Two Electron Energy | 12568.56830841260671 | Eh |
| Potential Energy | -11935.52101545728328 | Eh |
| Kinetic Energy | 5959.46754362708270 | Eh |
| Virial Ratio | 2.00278312249907 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.756371353 | -23.844215622 | 2.912155731 |
| y | 14.439449511 | -14.796431200 | -0.356981689 |
| z | -9.307704210 | 7.867636930 | -1.440067280 |
| μ [Debye] | 8.307395658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.05347183 | Eh |
| Dispersion correction | -0.06153042 | Eh |
| Final Single Point Energy | -5976.06720997 | Eh |
| Nuclear Repulsion | 10367.93064266 | Eh |
| Zero point vibrational energy | 0.62097292 | Eh |
| Total enthalpy | -5975.39815408 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08121412 | Eh |
| Rotational entropy | 0.01851424 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12161418 | Eh |
| Final Gibbs free energy | -5975.51976825 | Eh |
Report data
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