GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A3_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494271 |
| 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 | 1.425005 |
| C1 | C5 | 1.426728 |
| C1 | H6 | 1.081728 |
| C1 | Fe19 | 2.059133 |
| C2 | H7 | 1.082258 |
| C2 | C3 | 1.439781 |
| C2 | Fe19 | 2.035053 |
| C3 | P20 | 1.817589 |
| C3 | Fe19 | 2.033118 |
| C3 | C4 | 1.436890 |
| C4 | Fe19 | 2.042727 |
| C4 | H8 | 1.081202 |
| C4 | C5 | 1.426555 |
| C5 | Fe19 | 2.058191 |
| C5 | H9 | 1.082150 |
| C10 | Fe19 | 2.058316 |
| C10 | H13 | 1.082083 |
| C10 | C11 | 1.426505 |
| C10 | C12 | 1.426118 |
| C11 | Fe19 | 2.054016 |
| C11 | C14 | 1.426351 |
| C11 | H15 | 1.081954 |
| C12 | H17 | 1.081492 |
| C12 | Fe19 | 2.050306 |
| C12 | C16 | 1.435957 |
| C14 | Fe19 | 2.032215 |
| C14 | C16 | 1.439068 |
| C14 | H18 | 1.081748 |
| C16 | Fe19 | 2.038838 |
| C16 | P21 | 1.826258 |
| P20 | Ni66 | 2.187349 |
| P20 | C22 | 1.839954 |
| P20 | C33 | 1.835783 |
| P21 | C55 | 1.841414 |
| P21 | Ni66 | 2.150654 |
| P21 | C44 | 1.848317 |
| C22 | C24 | 1.396501 |
| C22 | C23 | 1.398430 |
| C23 | H26 | 1.087351 |
| C23 | C25 | 1.390321 |
| C24 | H28 | 1.089419 |
| C24 | C27 | 1.392208 |
| C25 | H30 | 1.086410 |
| C25 | C29 | 1.393603 |
| C27 | H31 | 1.086222 |
| C27 | C29 | 1.391252 |
| C29 | H32 | 1.086352 |
| C33 | C34 | 1.401152 |
| C33 | C35 | 1.397273 |
| C34 | H37 | 1.087080 |
| C34 | C36 | 1.388872 |
| C35 | H39 | 1.086663 |
| C35 | C38 | 1.392529 |
| C36 | C40 | 1.394049 |
| C36 | H41 | 1.086349 |
| C38 | C40 | 1.391265 |
| C38 | H42 | 1.086334 |
| C40 | H43 | 1.086133 |
| C44 | C45 | 1.400153 |
| C44 | C46 | 1.397223 |
| C45 | H48 | 1.086025 |
| C45 | C47 | 1.388578 |
| C46 | H50 | 1.085709 |
| C46 | C49 | 1.393453 |
| C47 | H52 | 1.086360 |
| C47 | C51 | 1.393614 |
| C49 | H53 | 1.086467 |
| C49 | C51 | 1.390207 |
| C51 | H54 | 1.086183 |
| C55 | C56 | 1.398391 |
| C55 | C57 | 1.396480 |
| C56 | C58 | 1.390447 |
| C56 | H59 | 1.087341 |
| C57 | H61 | 1.088390 |
| C57 | C60 | 1.391805 |
| C58 | C62 | 1.393834 |
| C58 | H63 | 1.086405 |
| C60 | H64 | 1.086367 |
| C60 | C62 | 1.391214 |
| C62 | H65 | 1.086393 |
| Ni66 | N84 | 1.928287 |
| Ni66 | C71 | 2.053840 |
| C67 | N84 | 1.366276 |
| C67 | H75 | 1.088016 |
| C67 | C70 | 1.368178 |
| C68 | C73 | 1.365118 |
| C68 | H69 | 1.086486 |
| C68 | C71 | 1.430553 |
| C70 | C73 | 1.413166 |
| C70 | O76 | 1.414017 |
| C71 | N84 | 1.394773 |
| C71 | H72 | 1.092850 |
| C73 | H74 | 1.084418 |
| O76 | S77 | 1.650640 |
| S77 | O79 | 1.456085 |
| S77 | O78 | 1.452860 |
| S77 | C80 | 1.904674 |
| C80 | F82 | 1.333648 |
| C80 | F83 | 1.335841 |
| C80 | F81 | 1.333456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.94021243668612 | Eh |
| Nuclear Repulsion | 9937.83812042071622 | Eh |
| Electronic Energy | -15913.77833285740235 | Eh |
| One Electron Energy | -28051.42163851193982 | Eh |
| Two Electron Energy | 12137.64330565453747 | Eh |
| Potential Energy | -11934.47469324562007 | Eh |
| Kinetic Energy | 5958.53448080893395 | Eh |
| Virial Ratio | 2.00292114305687 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.131003493 | -14.280139647 | 1.850863845 |
| y | -37.640738312 | 35.139297215 | -2.501441097 |
| z | -14.319185412 | 14.318385845 | -0.000799566 |
| μ [Debye] | 7.909406074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.94021244 | Eh |
| Dispersion correction | -0.06077248 | Eh |
| Final Single Point Energy | -5976.05804278 | Eh |
| Nuclear Repulsion | 9937.83812042 | Eh |
| Zero point vibrational energy | 0.62140366 | Eh |
| Total enthalpy | -5975.38865302 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08034581 | Eh |
| Rotational entropy | 0.01868441 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12091604 | Eh |
| Final Gibbs free energy | -5975.50956906 | Eh |
Report data
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