GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A5_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494313 |
| 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 | 1.424784 |
| C1 | C5 | 1.426519 |
| C1 | H6 | 1.081703 |
| C1 | Fe19 | 2.060009 |
| C2 | C3 | 1.439822 |
| C2 | H7 | 1.082060 |
| C2 | Fe19 | 2.034918 |
| C3 | P20 | 1.820996 |
| C3 | C4 | 1.437352 |
| C3 | Fe19 | 2.029786 |
| C4 | H8 | 1.081127 |
| C4 | Fe19 | 2.040135 |
| C4 | C5 | 1.426933 |
| C5 | H9 | 1.082160 |
| C5 | Fe19 | 2.057982 |
| C10 | Fe19 | 2.059513 |
| C10 | H13 | 1.082036 |
| C10 | C11 | 1.426306 |
| C10 | C12 | 1.425575 |
| C11 | H15 | 1.081963 |
| C11 | Fe19 | 2.052513 |
| C11 | C14 | 1.426752 |
| C12 | Fe19 | 2.052982 |
| C12 | C16 | 1.435692 |
| C12 | H17 | 1.081402 |
| C14 | Fe19 | 2.028864 |
| C14 | C16 | 1.439563 |
| C14 | H18 | 1.081781 |
| C16 | Fe19 | 2.040438 |
| C16 | P21 | 1.827936 |
| P20 | C22 | 1.840935 |
| P20 | Ni66 | 2.161497 |
| P20 | C33 | 1.839876 |
| P21 | C55 | 1.837124 |
| P21 | C44 | 1.846579 |
| P21 | Ni66 | 2.174364 |
| C22 | C23 | 1.398570 |
| C22 | C24 | 1.396928 |
| C23 | H26 | 1.087227 |
| C23 | C25 | 1.390348 |
| C24 | C27 | 1.392341 |
| C24 | H28 | 1.089572 |
| C25 | H30 | 1.086400 |
| C25 | C29 | 1.393524 |
| C27 | C29 | 1.391287 |
| C27 | H31 | 1.086224 |
| C29 | H32 | 1.086333 |
| C33 | C34 | 1.400167 |
| C33 | C35 | 1.396781 |
| C34 | H37 | 1.087749 |
| C34 | C36 | 1.389366 |
| C35 | C38 | 1.392594 |
| C35 | H39 | 1.086496 |
| C36 | C40 | 1.393775 |
| C36 | H41 | 1.086382 |
| C38 | H42 | 1.086349 |
| C38 | C40 | 1.391028 |
| C40 | H43 | 1.086054 |
| C44 | C45 | 1.400544 |
| C44 | C46 | 1.396945 |
| C45 | C47 | 1.388575 |
| C45 | H48 | 1.085182 |
| C46 | C49 | 1.393665 |
| C46 | H50 | 1.085338 |
| C47 | H52 | 1.086530 |
| C47 | C51 | 1.393602 |
| C49 | H53 | 1.086504 |
| C49 | C51 | 1.390161 |
| C51 | H54 | 1.086246 |
| C55 | C57 | 1.396232 |
| C55 | C56 | 1.398052 |
| C56 | C58 | 1.390167 |
| C56 | H59 | 1.087151 |
| C57 | H61 | 1.087995 |
| C57 | C60 | 1.390616 |
| C58 | C62 | 1.393263 |
| C58 | H63 | 1.086433 |
| C60 | C62 | 1.390094 |
| C60 | H64 | 1.085455 |
| C62 | H65 | 1.086163 |
| Ni66 | C83 | 2.015630 |
| Ni66 | C67 | 1.992235 |
| C67 | C83 | 1.446362 |
| C67 | C71 | 1.435472 |
| C67 | H73 | 1.089395 |
| C68 | C83 | 1.423847 |
| C68 | O74 | 1.404081 |
| C68 | N82 | 1.289942 |
| C69 | H70 | 1.086537 |
| C69 | C71 | 1.363564 |
| C69 | N82 | 1.376801 |
| C71 | H72 | 1.085884 |
| O74 | S75 | 1.659468 |
| S75 | O76 | 1.454092 |
| S75 | C78 | 1.901711 |
| S75 | O77 | 1.452812 |
| C78 | F81 | 1.335726 |
| C78 | F79 | 1.335196 |
| C78 | F80 | 1.333918 |
| C83 | H84 | 1.088622 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.94011897275050 | Eh |
| Nuclear Repulsion | 10056.88779151337440 | Eh |
| Electronic Energy | -16032.82791048612489 | Eh |
| One Electron Energy | -28289.37595526841324 | Eh |
| Two Electron Energy | 12256.54804478228834 | Eh |
| Potential Energy | -11934.40124995481165 | Eh |
| Kinetic Energy | 5958.46113098206115 | Eh |
| Virial Ratio | 2.00293347352722 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.042201961 | -16.076050473 | 1.966151488 |
| y | -15.439238743 | 13.338094865 | -2.101143878 |
| z | 34.331068604 | -32.751957720 | 1.579110885 |
| μ [Debye] | 8.343197251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.94011897 | Eh |
| Dispersion correction | -0.0620894 | Eh |
| Final Single Point Energy | -5976.07534214 | Eh |
| Nuclear Repulsion | 10056.88779151 | Eh |
| Zero point vibrational energy | 0.62190105 | Eh |
| Total enthalpy | -5975.40564374 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07925081 | Eh |
| Rotational entropy | 0.01859933 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11973596 | Eh |
| Final Gibbs free energy | -5975.52537971 | Eh |
Report data
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