GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B3_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494317 |
| 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 | 1.426366 |
| C1 | C2 | 1.425475 |
| C1 | H6 | 1.081781 |
| C1 | Fe19 | 2.058379 |
| C2 | H7 | 1.082130 |
| C2 | C3 | 1.439251 |
| C2 | Fe19 | 2.031162 |
| C3 | P20 | 1.825951 |
| C3 | Fe19 | 2.026458 |
| C3 | C4 | 1.436958 |
| C4 | C5 | 1.426561 |
| C4 | Fe19 | 2.042146 |
| C4 | H8 | 1.080988 |
| C5 | Fe19 | 2.059866 |
| C5 | H9 | 1.082126 |
| C10 | Fe19 | 2.059892 |
| C10 | C12 | 1.426194 |
| C10 | C11 | 1.425532 |
| C10 | H13 | 1.082042 |
| C11 | Fe19 | 2.056239 |
| C11 | C14 | 1.425755 |
| C11 | H15 | 1.081803 |
| C12 | Fe19 | 2.043948 |
| C12 | H17 | 1.081060 |
| C12 | C16 | 1.437607 |
| C14 | Fe19 | 2.027573 |
| C14 | C16 | 1.440272 |
| C14 | H18 | 1.081800 |
| C16 | Fe19 | 2.029370 |
| C16 | P21 | 1.825072 |
| P20 | C33 | 1.847164 |
| P20 | Ni66 | 2.180751 |
| P20 | C22 | 1.844657 |
| P21 | C55 | 1.840878 |
| P21 | C44 | 1.847394 |
| P21 | Ni66 | 2.169268 |
| C22 | C24 | 1.396891 |
| C22 | C23 | 1.398384 |
| C23 | H26 | 1.087096 |
| C23 | C25 | 1.390426 |
| C24 | H28 | 1.090281 |
| C24 | C27 | 1.392163 |
| C25 | H30 | 1.086389 |
| C25 | C29 | 1.393446 |
| C27 | H31 | 1.086291 |
| C27 | C29 | 1.391190 |
| C29 | H32 | 1.086326 |
| C33 | C35 | 1.397335 |
| C33 | C34 | 1.398509 |
| C34 | C36 | 1.389105 |
| C34 | H37 | 1.086633 |
| C35 | H39 | 1.086064 |
| C35 | C38 | 1.392359 |
| C36 | H41 | 1.085226 |
| C36 | C40 | 1.392807 |
| C38 | H42 | 1.086426 |
| C38 | C40 | 1.390498 |
| C40 | H43 | 1.086199 |
| C44 | C45 | 1.400090 |
| C44 | C46 | 1.398017 |
| C45 | C47 | 1.389891 |
| C45 | H48 | 1.086369 |
| C46 | C49 | 1.392037 |
| C46 | H50 | 1.085719 |
| C47 | H52 | 1.086362 |
| C47 | C51 | 1.392456 |
| C49 | H53 | 1.086408 |
| C49 | C51 | 1.391035 |
| C51 | H54 | 1.086052 |
| C55 | C56 | 1.399030 |
| C55 | C57 | 1.396425 |
| C56 | C58 | 1.390001 |
| C56 | H59 | 1.087300 |
| C57 | H61 | 1.087873 |
| C57 | C60 | 1.392459 |
| C58 | C62 | 1.394001 |
| C58 | H63 | 1.086381 |
| C60 | H64 | 1.086226 |
| C60 | C62 | 1.390864 |
| C62 | H65 | 1.086396 |
| Ni66 | C67 | 1.996533 |
| Ni66 | C70 | 2.023450 |
| C67 | C70 | 1.445282 |
| C67 | C74 | 1.435317 |
| C67 | H72 | 1.089456 |
| C68 | H76 | 1.086978 |
| C68 | C74 | 1.363904 |
| C68 | N73 | 1.373719 |
| C69 | C70 | 1.422587 |
| C69 | N73 | 1.290894 |
| C69 | O77 | 1.401932 |
| C70 | H71 | 1.088298 |
| C74 | H75 | 1.085692 |
| O77 | S78 | 1.653051 |
| S78 | C81 | 1.931341 |
| S78 | O80 | 1.455066 |
| S78 | O79 | 1.452605 |
| C81 | F82 | 1.328188 |
| C81 | F83 | 1.338482 |
| C81 | F84 | 1.325608 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.93755716752457 | Eh |
| Nuclear Repulsion | 10205.24617589604713 | Eh |
| Electronic Energy | -16181.18373306357171 | Eh |
| One Electron Energy | -28586.48230401445471 | Eh |
| Two Electron Energy | 12405.29857095088300 | Eh |
| Potential Energy | -11934.45794397571444 | Eh |
| Kinetic Energy | 5958.52038680818896 | Eh |
| Virial Ratio | 2.00292306969326 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.227427669 | -14.330471239 | 2.896956430 |
| y | -31.129681034 | 29.191741993 | -1.937939041 |
| z | -19.873846878 | 18.653147606 | -1.220699272 |
| μ [Debye] | 9.386798756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.93755717 | Eh |
| Dispersion correction | -0.0617031 | Eh |
| Final Single Point Energy | -5976.07197047 | Eh |
| Nuclear Repulsion | 10205.2461759 | Eh |
| Zero point vibrational energy | 0.62233198 | Eh |
| Total enthalpy | -5975.40214567 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07832255 | Eh |
| Rotational entropy | 0.01860771 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11881608 | Eh |
| Final Gibbs free energy | -5975.52096175 | Eh |
Report data
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