GENERAL INFO
| Title: | /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_4_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494300 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H33F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425084 |
| C1 | C5 | 1.426501 |
| C1 | H6 | 1.081809 |
| C1 | Fe19 | 2.058406 |
| C2 | C3 | 1.439418 |
| C2 | H7 | 1.082159 |
| C2 | Fe19 | 2.034758 |
| C3 | P20 | 1.821377 |
| C3 | Fe19 | 2.033491 |
| C3 | C4 | 1.436822 |
| C4 | H8 | 1.081140 |
| C4 | Fe19 | 2.042436 |
| C4 | C5 | 1.426773 |
| C5 | Fe19 | 2.056945 |
| C5 | H9 | 1.082230 |
| C10 | H13 | 1.082064 |
| C10 | C11 | 1.426103 |
| C10 | C12 | 1.426051 |
| C10 | Fe19 | 2.059616 |
| C11 | C14 | 1.426708 |
| C11 | Fe19 | 2.052559 |
| C11 | H15 | 1.081950 |
| C12 | C16 | 1.435622 |
| C12 | Fe19 | 2.054674 |
| C12 | H17 | 1.081495 |
| C14 | H18 | 1.081972 |
| C14 | C16 | 1.439409 |
| C14 | Fe19 | 2.029902 |
| C16 | P21 | 1.829019 |
| C16 | Fe19 | 2.044462 |
| P20 | C22 | 1.841362 |
| P20 | Ni66 | 2.159013 |
| P20 | C33 | 1.840401 |
| P21 | C55 | 1.842241 |
| P21 | Ni66 | 2.159826 |
| P21 | C44 | 1.847817 |
| C22 | C23 | 1.398708 |
| C22 | C24 | 1.396980 |
| C23 | H26 | 1.087303 |
| C23 | C25 | 1.390480 |
| C24 | C27 | 1.392345 |
| C24 | H28 | 1.089687 |
| C25 | H30 | 1.086420 |
| C25 | C29 | 1.393612 |
| C27 | C29 | 1.391385 |
| C27 | H31 | 1.086295 |
| C29 | H32 | 1.086378 |
| C33 | C34 | 1.400570 |
| C33 | C35 | 1.397399 |
| C34 | H37 | 1.087777 |
| C34 | C36 | 1.389496 |
| C35 | C38 | 1.392351 |
| C35 | H39 | 1.086448 |
| C36 | C40 | 1.393864 |
| C36 | H41 | 1.086441 |
| C38 | H42 | 1.086435 |
| C38 | C40 | 1.391168 |
| C40 | H43 | 1.086063 |
| C44 | C45 | 1.401155 |
| C44 | C46 | 1.397075 |
| C45 | H48 | 1.086380 |
| C45 | C47 | 1.388280 |
| C46 | H50 | 1.085315 |
| C46 | C49 | 1.393687 |
| C47 | C51 | 1.393856 |
| C47 | H52 | 1.086384 |
| C49 | C51 | 1.389938 |
| C49 | H53 | 1.086508 |
| C51 | H54 | 1.086149 |
| C55 | C57 | 1.396751 |
| C55 | C56 | 1.398288 |
| C56 | C58 | 1.390557 |
| C56 | H59 | 1.087038 |
| C57 | H61 | 1.087252 |
| C57 | C60 | 1.391798 |
| C58 | C62 | 1.393710 |
| C58 | H63 | 1.086429 |
| C60 | H64 | 1.085834 |
| C60 | C62 | 1.390915 |
| C62 | H65 | 1.086397 |
| Ni66 | C71 | 2.039521 |
| Ni66 | C72 | 2.021691 |
| C67 | C68 | 1.412582 |
| C67 | O78 | 1.419435 |
| C67 | C69 | 1.363162 |
| C68 | H77 | 1.084984 |
| C68 | C70 | 1.371593 |
| C69 | C71 | 1.427055 |
| C69 | H74 | 1.084828 |
| C70 | H76 | 1.086535 |
| C70 | C72 | 1.428574 |
| C71 | C72 | 1.441095 |
| C71 | H73 | 1.089837 |
| C72 | H75 | 1.089226 |
| O78 | S79 | 1.643511 |
| S79 | C80 | 1.899223 |
| S79 | O84 | 1.454257 |
| S79 | O85 | 1.455250 |
| C80 | F83 | 1.333466 |
| C80 | F81 | 1.335683 |
| C80 | F82 | 1.335603 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5960.00174959937613 | Eh |
| Nuclear Repulsion | 10088.81913646587964 | Eh |
| Electronic Energy | -16048.82088606525576 | Eh |
| One Electron Energy | -28331.54425608550082 | Eh |
| Two Electron Energy | 12282.72337002024506 | Eh |
| Potential Energy | -11903.01431714804858 | Eh |
| Kinetic Energy | 5943.01256754867245 | Eh |
| Virial Ratio | 2.00285868183141 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.498008251 | -7.617526914 | 1.880481337 |
| y | -32.866190073 | 30.552174732 | -2.314015341 |
| z | 26.316860011 | -25.594025301 | 0.722834710 |
| μ [Debye] | 7.798544073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5960.0017496 | Eh |
| Dispersion correction | -0.06164783 | Eh |
| Final Single Point Energy | -5960.0212646 | Eh |
| Nuclear Repulsion | 10088.81913647 | Eh |
| Zero point vibrational energy | 0.63309064 | Eh |
| Total enthalpy | -5959.34006163 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08030652 | Eh |
| Rotational entropy | 0.01867767 | Eh |
| Translational entropy | 0.02188415 | Eh |
| Final entropy | 0.12086834 | Eh |
| Final Gibbs free energy | -5959.46092997 | Eh |
Report data
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