GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494269 |
| 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 | 1.426111 |
| C1 | C2 | 1.425472 |
| C1 | H6 | 1.081758 |
| C1 | Fe19 | 2.056927 |
| C2 | H7 | 1.082396 |
| C2 | C3 | 1.439974 |
| C2 | Fe19 | 2.031608 |
| C3 | P20 | 1.822169 |
| C3 | Fe19 | 2.034132 |
| C3 | C4 | 1.436917 |
| C4 | C5 | 1.426574 |
| C4 | Fe19 | 2.043816 |
| C4 | H8 | 1.080973 |
| C5 | Fe19 | 2.058514 |
| C5 | H9 | 1.082123 |
| C10 | Fe19 | 2.058326 |
| C10 | C12 | 1.426708 |
| C10 | C11 | 1.426436 |
| C10 | H13 | 1.082098 |
| C11 | Fe19 | 2.056975 |
| C11 | C14 | 1.425683 |
| C11 | H15 | 1.081833 |
| C12 | Fe19 | 2.046563 |
| C12 | H17 | 1.081360 |
| C12 | C16 | 1.436083 |
| C14 | Fe19 | 2.033283 |
| C14 | C16 | 1.439221 |
| C14 | H18 | 1.082146 |
| C16 | Fe19 | 2.034596 |
| C16 | P21 | 1.823352 |
| P20 | C22 | 1.835456 |
| P20 | C33 | 1.840754 |
| P20 | Ni66 | 2.173599 |
| P21 | C55 | 1.839480 |
| P21 | C44 | 1.844752 |
| P21 | Ni66 | 2.172828 |
| C22 | C23 | 1.398581 |
| C22 | C24 | 1.396206 |
| C23 | H26 | 1.087217 |
| C23 | C25 | 1.389976 |
| C24 | H28 | 1.089178 |
| C24 | C27 | 1.391860 |
| C25 | H30 | 1.086346 |
| C25 | C29 | 1.393661 |
| C27 | C29 | 1.390846 |
| C27 | H31 | 1.086030 |
| C29 | H32 | 1.086306 |
| C33 | C34 | 1.400086 |
| C33 | C35 | 1.398183 |
| C34 | H37 | 1.086006 |
| C34 | C36 | 1.390217 |
| C35 | H39 | 1.086541 |
| C35 | C38 | 1.391773 |
| C36 | C40 | 1.392845 |
| C36 | H41 | 1.086259 |
| C38 | H42 | 1.086429 |
| C38 | C40 | 1.391821 |
| C40 | H43 | 1.086102 |
| C44 | C45 | 1.400874 |
| C44 | C46 | 1.396977 |
| C45 | C47 | 1.389361 |
| C45 | H48 | 1.088784 |
| C46 | C49 | 1.393342 |
| C46 | H50 | 1.085999 |
| C47 | H52 | 1.086424 |
| C47 | C51 | 1.393629 |
| C49 | H53 | 1.086484 |
| C49 | C51 | 1.390311 |
| C51 | H54 | 1.086372 |
| C55 | C56 | 1.397973 |
| C55 | C57 | 1.395737 |
| C56 | C58 | 1.390204 |
| C56 | H59 | 1.087475 |
| C57 | H61 | 1.088992 |
| C57 | C60 | 1.391733 |
| C58 | C62 | 1.393665 |
| C58 | H63 | 1.086371 |
| C60 | H64 | 1.086397 |
| C60 | C62 | 1.391121 |
| C62 | H65 | 1.086401 |
| Ni66 | C68 | 1.953776 |
| Ni66 | C67 | 2.014672 |
| C67 | C68 | 1.446101 |
| C67 | N84 | 1.379517 |
| C67 | H73 | 1.093558 |
| C68 | O76 | 1.448339 |
| C68 | C71 | 1.421278 |
| C69 | H70 | 1.085941 |
| C69 | C71 | 1.372216 |
| C69 | C74 | 1.419084 |
| C71 | H72 | 1.085957 |
| C74 | N84 | 1.311867 |
| C74 | H75 | 1.090622 |
| O76 | S77 | 1.644509 |
| S77 | O78 | 1.457441 |
| S77 | O79 | 1.455666 |
| S77 | C80 | 1.904441 |
| C80 | F83 | 1.335404 |
| C80 | F82 | 1.335326 |
| C80 | F81 | 1.332909 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.93969359816219 | Eh |
| Nuclear Repulsion | 10244.23672813306439 | Eh |
| Electronic Energy | -16220.17642173122658 | Eh |
| One Electron Energy | -28664.63269158167532 | Eh |
| Two Electron Energy | 12444.45626985044873 | Eh |
| Potential Energy | -11934.53561691453615 | Eh |
| Kinetic Energy | 5958.59592331637396 | Eh |
| Virial Ratio | 2.00291071428655 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.879056841 | -28.242379589 | 2.636677251 |
| y | 3.723552274 | -4.199642125 | -0.476089851 |
| z | -8.928403485 | 8.508977744 | -0.419425741 |
| μ [Debye] | 6.893216726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.9396936 | Eh |
| Dispersion correction | -0.06212718 | Eh |
| Final Single Point Energy | -5976.06526713 | Eh |
| Nuclear Repulsion | 10244.23672813 | Eh |
| Zero point vibrational energy | 0.62153232 | Eh |
| Total enthalpy | -5975.39589065 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07944956 | Eh |
| Rotational entropy | 0.01853815 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11987353 | Eh |
| Final Gibbs free energy | -5975.51576419 | Eh |
Report data
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