GENERAL INFO
| Title: | /Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_boat_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494337 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C42H39F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.426600 |
| C1 | H6 | 1.081951 |
| C1 | Fe19 | 2.053074 |
| C1 | C5 | 1.426884 |
| C2 | H7 | 1.082268 |
| C2 | Fe19 | 2.033336 |
| C2 | C3 | 1.438496 |
| C3 | P20 | 1.831521 |
| C3 | Fe19 | 2.039752 |
| C3 | C4 | 1.434954 |
| C4 | H8 | 1.081707 |
| C4 | Fe19 | 2.052321 |
| C4 | C5 | 1.426372 |
| C5 | Fe19 | 2.057293 |
| C5 | H9 | 1.082095 |
| C10 | C12 | 1.426716 |
| C10 | C11 | 1.426573 |
| C10 | H13 | 1.082156 |
| C10 | Fe19 | 2.057929 |
| C11 | H15 | 1.081817 |
| C11 | C14 | 1.425484 |
| C11 | Fe19 | 2.058852 |
| C12 | C16 | 1.436350 |
| C12 | H17 | 1.081204 |
| C12 | Fe19 | 2.041660 |
| C14 | C16 | 1.439639 |
| C14 | H18 | 1.081972 |
| C14 | Fe19 | 2.034234 |
| C16 | P21 | 1.820532 |
| C16 | Fe19 | 2.029988 |
| P20 | C33 | 1.848480 |
| P20 | C22 | 1.847366 |
| P20 | Ni66 | 2.173054 |
| P21 | C55 | 1.840731 |
| P21 | Ni66 | 2.160293 |
| P21 | C44 | 1.841515 |
| C22 | C23 | 1.396835 |
| C22 | C24 | 1.396861 |
| C23 | C25 | 1.391586 |
| C23 | H26 | 1.086667 |
| C24 | H28 | 1.088852 |
| C24 | C27 | 1.390855 |
| C25 | H30 | 1.086396 |
| C25 | C29 | 1.392532 |
| C27 | H31 | 1.086437 |
| C27 | C29 | 1.391961 |
| C29 | H32 | 1.086326 |
| C33 | C35 | 1.399315 |
| C33 | C34 | 1.398347 |
| C34 | C36 | 1.390485 |
| C34 | H37 | 1.083709 |
| C35 | C38 | 1.392080 |
| C35 | H39 | 1.085987 |
| C36 | H41 | 1.086201 |
| C36 | C40 | 1.391928 |
| C38 | H42 | 1.086528 |
| C38 | C40 | 1.391666 |
| C40 | H43 | 1.086420 |
| C44 | C45 | 1.400311 |
| C44 | C46 | 1.396641 |
| C45 | C47 | 1.388961 |
| C45 | H48 | 1.087481 |
| C46 | H50 | 1.086560 |
| C46 | C49 | 1.392961 |
| C47 | H52 | 1.086341 |
| C47 | C51 | 1.393687 |
| C49 | H53 | 1.086453 |
| C49 | C51 | 1.390722 |
| C51 | H54 | 1.086156 |
| C55 | C56 | 1.398477 |
| C55 | C57 | 1.397168 |
| C56 | C58 | 1.390399 |
| C56 | H59 | 1.087281 |
| C57 | C60 | 1.392163 |
| C57 | H61 | 1.089536 |
| C58 | H63 | 1.086401 |
| C58 | C62 | 1.393690 |
| C60 | H64 | 1.086150 |
| C60 | C62 | 1.391383 |
| C62 | H65 | 1.086400 |
| Ni66 | C75 | 1.975981 |
| Ni66 | C76 | 1.973040 |
| C67 | F71 | 1.338471 |
| C67 | F69 | 1.336248 |
| C67 | F70 | 1.334964 |
| C67 | S68 | 1.899798 |
| S68 | O72 | 1.629726 |
| S68 | O74 | 1.458974 |
| S68 | O73 | 1.460080 |
| O72 | C75 | 1.482792 |
| C75 | C77 | 1.517661 |
| C75 | C76 | 1.413946 |
| C76 | H79 | 1.089835 |
| C76 | C78 | 1.513432 |
| C77 | H82 | 1.098097 |
| C77 | H81 | 1.101248 |
| C77 | C80 | 1.535582 |
| C78 | H84 | 1.097377 |
| C78 | H85 | 1.095770 |
| C78 | C83 | 1.535288 |
| C80 | H88 | 1.096737 |
| C80 | C86 | 1.535812 |
| C80 | H87 | 1.096659 |
| C83 | H89 | 1.098804 |
| C83 | H90 | 1.097170 |
| C83 | C86 | 1.540429 |
| C86 | H92 | 1.096250 |
| C86 | H91 | 1.096569 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.70574690418653 | Eh |
| Nuclear Repulsion | 10929.33726966337417 | Eh |
| Electronic Energy | -16931.04301656755706 | Eh |
| One Electron Energy | -30068.33987639522820 | Eh |
| Two Electron Energy | 13137.29685982766932 | Eh |
| Potential Energy | -11986.05469184253161 | Eh |
| Kinetic Energy | 5984.34894493834418 | Eh |
| Virial Ratio | 2.00290036595886 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.043438156 | 7.531937151 | 2.488498995 |
| y | -30.813758044 | 29.492872936 | -1.320885108 |
| z | 8.161239272 | -8.263578688 | -0.102339415 |
| μ [Debye] | 7.165814126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.7057469 | Eh |
| Dispersion correction | -0.06594067 | Eh |
| Final Single Point Energy | -6001.72760019 | Eh |
| Nuclear Repulsion | 10929.33726966 | Eh |
| Zero point vibrational energy | 0.70831257 | Eh |
| Total enthalpy | -6000.9691027 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08334326 | Eh |
| Rotational entropy | 0.01856507 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.12382264 | Eh |
| Final Gibbs free energy | -6001.09292534 | Eh |
Report data
This HTML file
