GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494320 |
| 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 | 1.427051 |
| C1 | H6 | 1.081810 |
| C1 | C2 | 1.425644 |
| C1 | Fe19 | 2.058226 |
| C2 | C3 | 1.438879 |
| C2 | H7 | 1.082743 |
| C2 | Fe19 | 2.036650 |
| C3 | P20 | 1.819155 |
| C3 | Fe19 | 2.034768 |
| C3 | C4 | 1.436552 |
| C4 | C5 | 1.426578 |
| C4 | H8 | 1.081347 |
| C4 | Fe19 | 2.042599 |
| C5 | Fe19 | 2.057051 |
| C5 | H9 | 1.082177 |
| C10 | H13 | 1.082020 |
| C10 | C11 | 1.426496 |
| C10 | C12 | 1.426076 |
| C10 | Fe19 | 2.057650 |
| C11 | C14 | 1.426449 |
| C11 | Fe19 | 2.052063 |
| C11 | H15 | 1.081964 |
| C12 | C16 | 1.433682 |
| C12 | Fe19 | 2.057243 |
| C12 | H17 | 1.081690 |
| C14 | H18 | 1.081832 |
| C14 | C16 | 1.438159 |
| C14 | Fe19 | 2.037018 |
| C16 | P21 | 1.828859 |
| C16 | Fe19 | 2.049119 |
| P20 | Ni66 | 2.146265 |
| P20 | C22 | 1.841399 |
| P20 | C33 | 1.838363 |
| P21 | C55 | 1.835953 |
| P21 | Ni66 | 2.183967 |
| P21 | C44 | 1.837408 |
| C22 | C24 | 1.396489 |
| C22 | C23 | 1.398857 |
| C23 | H26 | 1.087345 |
| C23 | C25 | 1.390531 |
| C24 | H28 | 1.088201 |
| C24 | C27 | 1.392193 |
| C25 | H30 | 1.086409 |
| C25 | C29 | 1.393576 |
| C27 | H31 | 1.086333 |
| C27 | C29 | 1.391358 |
| C29 | H32 | 1.086384 |
| C33 | C34 | 1.400784 |
| C33 | C35 | 1.396509 |
| C34 | H37 | 1.088216 |
| C34 | C36 | 1.388776 |
| C35 | H39 | 1.086344 |
| C35 | C38 | 1.393380 |
| C36 | H41 | 1.086467 |
| C36 | C40 | 1.394334 |
| C38 | C40 | 1.390699 |
| C38 | H42 | 1.086402 |
| C40 | H43 | 1.086105 |
| C44 | C45 | 1.398224 |
| C44 | C46 | 1.398338 |
| C45 | H48 | 1.088400 |
| C45 | C47 | 1.391295 |
| C46 | H50 | 1.086828 |
| C46 | C49 | 1.391068 |
| C47 | H52 | 1.086415 |
| C47 | C51 | 1.391748 |
| C49 | C51 | 1.393173 |
| C49 | H53 | 1.086454 |
| C51 | H54 | 1.086435 |
| C55 | C57 | 1.399462 |
| C55 | C56 | 1.396295 |
| C56 | H59 | 1.086114 |
| C56 | C58 | 1.390655 |
| C57 | H61 | 1.087963 |
| C57 | C60 | 1.389882 |
| C58 | H63 | 1.086048 |
| C58 | C62 | 1.391616 |
| C60 | H64 | 1.086412 |
| C60 | C62 | 1.391539 |
| C62 | H65 | 1.086036 |
| Ni66 | C67 | 1.991692 |
| Ni66 | N73 | 1.957904 |
| C67 | C74 | 1.430789 |
| C67 | H76 | 1.092080 |
| C67 | N73 | 1.401513 |
| C68 | C69 | 1.364635 |
| C68 | N73 | 1.345853 |
| C68 | O77 | 1.414760 |
| C69 | H70 | 1.083718 |
| C69 | C71 | 1.419568 |
| C71 | H72 | 1.085581 |
| C71 | C74 | 1.368320 |
| C74 | H75 | 1.086499 |
| O77 | S78 | 1.643133 |
| S78 | O79 | 1.455350 |
| S78 | O80 | 1.453824 |
| S78 | C81 | 1.899039 |
| C81 | F84 | 1.337929 |
| C81 | F83 | 1.333317 |
| C81 | F82 | 1.331390 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.94194812896785 | Eh |
| Nuclear Repulsion | 10055.18617320621706 | Eh |
| Electronic Energy | -16031.12812133518491 | Eh |
| One Electron Energy | -28286.37660649711688 | Eh |
| Two Electron Energy | 12255.24848516193197 | Eh |
| Potential Energy | -11934.44850500845678 | Eh |
| Kinetic Energy | 5958.50655687948893 | Eh |
| Virial Ratio | 2.00292613444041 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.473763717 | -17.497558774 | 1.976204943 |
| y | -9.018257442 | 7.479945531 | -1.538311912 |
| z | 27.217758766 | -25.596391784 | 1.621366981 |
| μ [Debye] | 7.583176656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.94194813 | Eh |
| Dispersion correction | -0.0627356 | Eh |
| Final Single Point Energy | -5976.06904277 | Eh |
| Nuclear Repulsion | 10055.18617321 | Eh |
| Zero point vibrational energy | 0.62144684 | Eh |
| Total enthalpy | -5975.39968571 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0792704 | Eh |
| Rotational entropy | 0.01854195 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11969817 | Eh |
| Final Gibbs free energy | -5975.51938388 | Eh |
Report data
This HTML file
