GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494270 |
| 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 | H6 | 1.081833 |
| C1 | C2 | 1.425347 |
| C1 | C5 | 1.425987 |
| C1 | Fe19 | 2.058429 |
| C2 | H7 | 1.082297 |
| C2 | C3 | 1.439298 |
| C2 | Fe19 | 2.033487 |
| C3 | P20 | 1.824313 |
| C3 | C4 | 1.436935 |
| C3 | Fe19 | 2.031580 |
| C4 | H8 | 1.080886 |
| C4 | C5 | 1.426249 |
| C4 | Fe19 | 2.042960 |
| C5 | H9 | 1.082127 |
| C5 | Fe19 | 2.059044 |
| C10 | C12 | 1.426298 |
| C10 | C11 | 1.425749 |
| C10 | H13 | 1.082106 |
| C10 | Fe19 | 2.058742 |
| C11 | Fe19 | 2.057160 |
| C11 | C14 | 1.425472 |
| C11 | H15 | 1.081813 |
| C12 | H17 | 1.080784 |
| C12 | Fe19 | 2.042319 |
| C12 | C16 | 1.437672 |
| C14 | H18 | 1.082123 |
| C14 | Fe19 | 2.031084 |
| C14 | C16 | 1.439914 |
| C16 | Fe19 | 2.031975 |
| C16 | P21 | 1.826119 |
| P20 | C22 | 1.843281 |
| P20 | C33 | 1.841486 |
| P20 | Ni66 | 2.155856 |
| P21 | C55 | 1.840384 |
| P21 | Ni66 | 2.192973 |
| P21 | C44 | 1.847550 |
| C22 | C23 | 1.398639 |
| C22 | C24 | 1.396785 |
| C23 | H26 | 1.087159 |
| C23 | C25 | 1.390268 |
| C24 | H28 | 1.090245 |
| C24 | C27 | 1.392533 |
| C25 | H30 | 1.086448 |
| C25 | C29 | 1.393763 |
| C27 | H31 | 1.086251 |
| C27 | C29 | 1.391095 |
| C29 | H32 | 1.086384 |
| C33 | C35 | 1.396884 |
| C33 | C34 | 1.399415 |
| C34 | C36 | 1.388822 |
| C34 | H37 | 1.087495 |
| C35 | H39 | 1.086333 |
| C35 | C38 | 1.391435 |
| C36 | H41 | 1.086155 |
| C36 | C40 | 1.391813 |
| C38 | H42 | 1.086331 |
| C38 | C40 | 1.390006 |
| C40 | H43 | 1.085600 |
| C44 | C45 | 1.399214 |
| C44 | C46 | 1.398744 |
| C45 | H48 | 1.086471 |
| C45 | C47 | 1.390952 |
| C46 | C49 | 1.390479 |
| C46 | H50 | 1.086383 |
| C47 | C51 | 1.391624 |
| C47 | H52 | 1.086501 |
| C49 | C51 | 1.391777 |
| C49 | H53 | 1.086391 |
| C51 | H54 | 1.086079 |
| C55 | C56 | 1.399408 |
| C55 | C57 | 1.396521 |
| C56 | C58 | 1.390149 |
| C56 | H59 | 1.087196 |
| C57 | H61 | 1.089643 |
| C57 | C60 | 1.392112 |
| C58 | C62 | 1.393975 |
| C58 | H63 | 1.086417 |
| C60 | H64 | 1.086276 |
| C60 | C62 | 1.390822 |
| C62 | H65 | 1.086444 |
| Ni66 | N84 | 1.924371 |
| Ni66 | C67 | 2.026139 |
| C67 | H73 | 1.091784 |
| C67 | C68 | 1.429585 |
| C67 | N84 | 1.391828 |
| C68 | C74 | 1.363293 |
| C68 | O76 | 1.417830 |
| C69 | C74 | 1.417818 |
| C69 | H70 | 1.084614 |
| C69 | C71 | 1.371218 |
| C71 | H72 | 1.087993 |
| C71 | N84 | 1.365413 |
| C74 | H75 | 1.083766 |
| O76 | S77 | 1.642149 |
| S77 | O79 | 1.451605 |
| S77 | C80 | 1.904386 |
| S77 | O78 | 1.455965 |
| C80 | F83 | 1.335041 |
| C80 | F81 | 1.334865 |
| C80 | F82 | 1.332949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.92251082875919 | Eh |
| Nuclear Repulsion | 10169.79194529284359 | Eh |
| Electronic Energy | -16145.71445612160278 | Eh |
| One Electron Energy | -28515.59980085511779 | Eh |
| Two Electron Energy | 12369.88534473351501 | Eh |
| Potential Energy | -11934.62601684954643 | Eh |
| Kinetic Energy | 5958.70350602078724 | Eh |
| Virial Ratio | 2.00288972337532 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.189619098 | -23.279145967 | 1.910473130 |
| y | -16.271596627 | 14.796768761 | -1.474827866 |
| z | -20.843177304 | 20.051432167 | -0.791745138 |
| μ [Debye] | 6.456309609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.92251083 | Eh |
| Dispersion correction | -0.0617991 | Eh |
| Final Single Point Energy | -5976.05653968 | Eh |
| Nuclear Repulsion | 10169.79194529 | Eh |
| Zero point vibrational energy | 0.62184868 | Eh |
| Total enthalpy | -5975.38694766 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07910668 | Eh |
| Rotational entropy | 0.01861194 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11960444 | Eh |
| Final Gibbs free energy | -5975.5065521 | Eh |
Report data
This HTML file
