GENERAL INFO
| Title: | /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_3_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494299 |
| 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 | C2 | 1.425169 |
| C1 | C5 | 1.426330 |
| C1 | H6 | 1.081742 |
| C1 | Fe19 | 2.059385 |
| C2 | H7 | 1.082296 |
| C2 | C3 | 1.439478 |
| C2 | Fe19 | 2.034844 |
| C3 | P20 | 1.822181 |
| C3 | C4 | 1.436993 |
| C3 | Fe19 | 2.033468 |
| C4 | H8 | 1.081121 |
| C4 | Fe19 | 2.042279 |
| C4 | C5 | 1.426747 |
| C5 | H9 | 1.082170 |
| C5 | Fe19 | 2.058067 |
| C10 | H13 | 1.082076 |
| C10 | C11 | 1.426519 |
| C10 | C12 | 1.426209 |
| C10 | Fe19 | 2.058717 |
| C11 | C14 | 1.426508 |
| C11 | H15 | 1.081971 |
| C11 | Fe19 | 2.053255 |
| C12 | H17 | 1.081402 |
| C12 | C16 | 1.436036 |
| C12 | Fe19 | 2.051347 |
| C14 | H18 | 1.081796 |
| C14 | C16 | 1.439284 |
| C14 | Fe19 | 2.030033 |
| C16 | P21 | 1.827445 |
| C16 | Fe19 | 2.038795 |
| P20 | C22 | 1.841271 |
| P20 | Ni66 | 2.162530 |
| P20 | C33 | 1.839561 |
| P21 | C55 | 1.841796 |
| P21 | Ni66 | 2.162133 |
| P21 | C44 | 1.848581 |
| C22 | C23 | 1.398647 |
| C22 | C24 | 1.396672 |
| C23 | H26 | 1.087288 |
| C23 | C25 | 1.390364 |
| C24 | C27 | 1.392333 |
| C24 | H28 | 1.089608 |
| C25 | H30 | 1.086441 |
| C25 | C29 | 1.393643 |
| C27 | C29 | 1.391251 |
| C27 | H31 | 1.086257 |
| C29 | H32 | 1.086357 |
| C33 | C34 | 1.400585 |
| C33 | C35 | 1.397982 |
| C34 | H37 | 1.087592 |
| C34 | C36 | 1.390009 |
| C35 | H39 | 1.086458 |
| C35 | C38 | 1.391866 |
| C36 | C40 | 1.393494 |
| C36 | H41 | 1.086453 |
| C38 | C40 | 1.391572 |
| C38 | H42 | 1.086283 |
| C40 | H43 | 1.086048 |
| C44 | C45 | 1.400463 |
| C44 | C46 | 1.397028 |
| C45 | H48 | 1.086146 |
| C45 | C47 | 1.388411 |
| C46 | H50 | 1.085667 |
| C46 | C49 | 1.393690 |
| C47 | H52 | 1.086414 |
| C47 | C51 | 1.393773 |
| C49 | H53 | 1.086498 |
| C49 | C51 | 1.390034 |
| C51 | H54 | 1.086192 |
| C55 | C56 | 1.398494 |
| C55 | C57 | 1.396196 |
| C56 | C58 | 1.390275 |
| C56 | H59 | 1.087313 |
| C57 | H61 | 1.087590 |
| C57 | C60 | 1.392046 |
| C58 | C62 | 1.393985 |
| C58 | H63 | 1.086435 |
| C60 | H64 | 1.086354 |
| C60 | C62 | 1.391100 |
| C62 | H65 | 1.086402 |
| Ni66 | C72 | 2.013565 |
| Ni66 | C71 | 2.049900 |
| C67 | C68 | 1.412950 |
| C67 | H75 | 1.084492 |
| C67 | C69 | 1.369887 |
| C68 | O78 | 1.421211 |
| C68 | C70 | 1.364185 |
| C69 | H74 | 1.086943 |
| C69 | C71 | 1.427879 |
| C70 | C72 | 1.428747 |
| C70 | H77 | 1.084997 |
| C71 | C72 | 1.441258 |
| C71 | H73 | 1.090039 |
| C72 | H76 | 1.089392 |
| O78 | S79 | 1.641883 |
| S79 | O84 | 1.455419 |
| S79 | O85 | 1.453017 |
| S79 | C80 | 1.901919 |
| C80 | F83 | 1.334576 |
| C80 | F81 | 1.335824 |
| C80 | F82 | 1.334205 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5960.00553826740725 | Eh |
| Nuclear Repulsion | 10040.85881953656281 | Eh |
| Electronic Energy | -16000.86435780397005 | Eh |
| One Electron Energy | -28235.52024774182792 | Eh |
| Two Electron Energy | 12234.65588993785786 | Eh |
| Potential Energy | -11903.46680353409101 | Eh |
| Kinetic Energy | 5943.46126526668286 | Eh |
| Virial Ratio | 2.00278360912309 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.175814094 | -11.630507971 | 1.545306123 |
| y | -38.347559225 | 35.690121464 | -2.657437761 |
| z | -15.052769571 | 15.272747203 | 0.219977632 |
| μ [Debye] | 7.833661696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5960.00553827 | Eh |
| Dispersion correction | -0.06144934 | Eh |
| Final Single Point Energy | -5960.02209858 | Eh |
| Nuclear Repulsion | 10040.85881954 | Eh |
| Zero point vibrational energy | 0.63313964 | Eh |
| Total enthalpy | -5959.34090259 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08058799 | Eh |
| Rotational entropy | 0.01868941 | Eh |
| Translational entropy | 0.02188415 | Eh |
| Final entropy | 0.12116155 | Eh |
| Final Gibbs free energy | -5959.46206415 | Eh |
Report data
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