GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494315 |
| 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 | C2 | 1.425097 |
| C1 | H6 | 1.081866 |
| C1 | C5 | 1.426383 |
| C1 | Fe19 | 2.056589 |
| C2 | H7 | 1.081001 |
| C2 | C3 | 1.439381 |
| C2 | Fe19 | 2.037855 |
| C3 | C4 | 1.437191 |
| C3 | P20 | 1.821871 |
| C3 | Fe19 | 2.036793 |
| C4 | C5 | 1.425629 |
| C4 | Fe19 | 2.042349 |
| C4 | H8 | 1.080930 |
| C5 | H9 | 1.082174 |
| C5 | Fe19 | 2.056628 |
| C10 | C12 | 1.426246 |
| C10 | Fe19 | 2.055059 |
| C10 | H13 | 1.081971 |
| C10 | C11 | 1.427243 |
| C11 | Fe19 | 2.049739 |
| C11 | H15 | 1.081951 |
| C11 | C14 | 1.427062 |
| C12 | Fe19 | 2.054097 |
| C12 | C16 | 1.433835 |
| C12 | H17 | 1.081829 |
| C14 | Fe19 | 2.034656 |
| C14 | C16 | 1.438830 |
| C14 | H18 | 1.082247 |
| C16 | Fe19 | 2.046275 |
| C16 | P21 | 1.827553 |
| P20 | Ni66 | 2.154249 |
| P20 | C22 | 1.839842 |
| P20 | C33 | 1.836783 |
| P21 | C55 | 1.841712 |
| P21 | C44 | 1.842430 |
| P21 | Ni66 | 2.201057 |
| C22 | C23 | 1.399278 |
| C22 | C24 | 1.395676 |
| C23 | C25 | 1.390272 |
| C23 | H26 | 1.087222 |
| C24 | H28 | 1.087104 |
| C24 | C27 | 1.392343 |
| C25 | C29 | 1.393902 |
| C25 | H30 | 1.086414 |
| C27 | C29 | 1.390947 |
| C27 | H31 | 1.086420 |
| C29 | H32 | 1.086440 |
| C33 | C35 | 1.396289 |
| C33 | C34 | 1.399420 |
| C34 | C36 | 1.389251 |
| C34 | H37 | 1.087384 |
| C35 | H39 | 1.086177 |
| C35 | C38 | 1.391309 |
| C36 | C40 | 1.392872 |
| C36 | H41 | 1.086502 |
| C38 | C40 | 1.390191 |
| C38 | H42 | 1.085777 |
| C40 | H43 | 1.086031 |
| C44 | C46 | 1.399046 |
| C44 | C45 | 1.398372 |
| C45 | H48 | 1.087748 |
| C45 | C47 | 1.391205 |
| C46 | H50 | 1.086689 |
| C46 | C49 | 1.391321 |
| C47 | C51 | 1.391888 |
| C47 | H52 | 1.086375 |
| C49 | H53 | 1.086394 |
| C49 | C51 | 1.392465 |
| C51 | H54 | 1.086418 |
| C55 | C57 | 1.398006 |
| C55 | C56 | 1.397306 |
| C56 | C58 | 1.390723 |
| C56 | H59 | 1.086257 |
| C57 | C60 | 1.392042 |
| C57 | H61 | 1.086778 |
| C58 | H63 | 1.086424 |
| C58 | C62 | 1.393058 |
| C60 | H64 | 1.086238 |
| C60 | C62 | 1.391286 |
| C62 | H65 | 1.086447 |
| Ni66 | N84 | 1.919778 |
| Ni66 | C67 | 1.924497 |
| C67 | N84 | 1.367064 |
| C67 | O69 | 1.510995 |
| C67 | C68 | 1.438068 |
| C68 | H72 | 1.085111 |
| C68 | C71 | 1.365611 |
| O69 | S73 | 1.598597 |
| C70 | H74 | 1.089311 |
| C70 | N84 | 1.366072 |
| C70 | C75 | 1.368535 |
| C71 | H76 | 1.086625 |
| C71 | C75 | 1.422206 |
| S73 | O78 | 1.455570 |
| S73 | C79 | 1.927242 |
| S73 | O77 | 1.465121 |
| C75 | H80 | 1.084651 |
| C79 | F83 | 1.337146 |
| C79 | F82 | 1.333049 |
| C79 | F81 | 1.332894 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.05494959413772 | Eh |
| Nuclear Repulsion | 10511.24311587705233 | Eh |
| Electronic Energy | -16487.29806547119006 | Eh |
| One Electron Energy | -29199.89710642174032 | Eh |
| Two Electron Energy | 12712.59904095055026 | Eh |
| Potential Energy | -11935.53147783761960 | Eh |
| Kinetic Energy | 5959.47652824348188 | Eh |
| Virial Ratio | 2.00278185865354 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.043729208 | 2.869242822 | 0.825513615 |
| y | -38.805615593 | 36.239223764 | -2.566391829 |
| z | 10.825752321 | -10.406601331 | 0.419150990 |
| μ [Debye] | 6.934743887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.05494959 | Eh |
| Dispersion correction | -0.06355514 | Eh |
| Final Single Point Energy | -5976.06983377 | Eh |
| Nuclear Repulsion | 10511.24311588 | Eh |
| Zero point vibrational energy | 0.62155972 | Eh |
| Total enthalpy | -5975.40045667 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07852441 | Eh |
| Rotational entropy | 0.01845301 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11886324 | Eh |
| Final Gibbs free energy | -5975.51931991 | Eh |
Report data
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