GENERAL INFO
| Title: | /Ni_eta2_complexes/6-OTf Nidppf_e2_6OTf_chair_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494335 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H37F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425119 |
| C1 | H6 | 1.081747 |
| C1 | Fe19 | 2.059469 |
| C1 | C5 | 1.425990 |
| C2 | H7 | 1.081765 |
| C2 | C3 | 1.439862 |
| C2 | Fe19 | 2.033066 |
| C3 | P20 | 1.825275 |
| C3 | Fe19 | 2.030324 |
| C3 | C4 | 1.437228 |
| C4 | Fe19 | 2.040276 |
| C4 | H8 | 1.080892 |
| C4 | C5 | 1.426893 |
| C5 | Fe19 | 2.058148 |
| C5 | H9 | 1.082185 |
| C10 | Fe19 | 2.059237 |
| C10 | C12 | 1.426451 |
| C10 | C11 | 1.426499 |
| C10 | H13 | 1.082064 |
| C11 | Fe19 | 2.055102 |
| C11 | C14 | 1.426085 |
| C11 | H15 | 1.081864 |
| C12 | Fe19 | 2.047988 |
| C12 | C16 | 1.436384 |
| C12 | H17 | 1.081365 |
| C14 | Fe19 | 2.029629 |
| C14 | C16 | 1.439434 |
| C14 | H18 | 1.082291 |
| C16 | Fe19 | 2.033433 |
| C16 | P21 | 1.826367 |
| P20 | C33 | 1.843892 |
| P20 | C22 | 1.839169 |
| P20 | Ni66 | 2.167487 |
| P21 | C44 | 1.846538 |
| P21 | C55 | 1.842218 |
| P21 | Ni66 | 2.170991 |
| C22 | C23 | 1.398940 |
| C22 | C24 | 1.396753 |
| C23 | H26 | 1.087183 |
| C23 | C25 | 1.390134 |
| C24 | C27 | 1.391867 |
| C24 | H28 | 1.088870 |
| C25 | H30 | 1.086415 |
| C25 | C29 | 1.393679 |
| C27 | C29 | 1.390973 |
| C27 | H31 | 1.085912 |
| C29 | H32 | 1.086414 |
| C33 | C35 | 1.397657 |
| C33 | C34 | 1.399386 |
| C34 | C36 | 1.390042 |
| C34 | H37 | 1.085979 |
| C35 | H39 | 1.086811 |
| C35 | C38 | 1.391908 |
| C36 | C40 | 1.392516 |
| C36 | H41 | 1.086478 |
| C38 | H42 | 1.086448 |
| C38 | C40 | 1.391773 |
| C40 | H43 | 1.086177 |
| C44 | C46 | 1.396651 |
| C44 | C45 | 1.400311 |
| C45 | H48 | 1.086167 |
| C45 | C47 | 1.388512 |
| C46 | H50 | 1.085570 |
| C46 | C49 | 1.393572 |
| C47 | C51 | 1.393601 |
| C47 | H52 | 1.086340 |
| C49 | C51 | 1.389783 |
| C49 | H53 | 1.086420 |
| C51 | H54 | 1.086159 |
| C55 | C57 | 1.396135 |
| C55 | C56 | 1.397851 |
| C56 | H59 | 1.087299 |
| C56 | C58 | 1.390618 |
| C57 | H61 | 1.088794 |
| C57 | C60 | 1.391772 |
| C58 | C62 | 1.393584 |
| C58 | H63 | 1.086404 |
| C60 | H64 | 1.086282 |
| C60 | C62 | 1.391339 |
| C62 | H65 | 1.086365 |
| Ni66 | C67 | 1.958014 |
| Ni66 | C68 | 1.987613 |
| C67 | C69 | 1.502923 |
| C67 | C68 | 1.413488 |
| C67 | O70 | 1.474013 |
| C68 | C71 | 1.528560 |
| C68 | H72 | 1.092197 |
| C69 | H75 | 1.095471 |
| C69 | H74 | 1.100418 |
| C69 | C73 | 1.529256 |
| O70 | S76 | 1.630559 |
| C71 | H78 | 1.098272 |
| C71 | C77 | 1.532602 |
| C71 | H79 | 1.098154 |
| C73 | H81 | 1.100690 |
| C73 | C77 | 1.527638 |
| C73 | H80 | 1.096237 |
| S76 | C84 | 1.899296 |
| S76 | O82 | 1.457450 |
| S76 | O83 | 1.459747 |
| C77 | H85 | 1.098511 |
| C77 | H86 | 1.096835 |
| C84 | F87 | 1.336264 |
| C84 | F89 | 1.337614 |
| C84 | F88 | 1.337015 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5962.41800399143722 | Eh |
| Nuclear Repulsion | 10463.46560837580364 | Eh |
| Electronic Energy | -16425.88361236723722 | Eh |
| One Electron Energy | -29084.47211963775408 | Eh |
| Two Electron Energy | 12658.58850727051504 | Eh |
| Potential Energy | -11907.71172887925604 | Eh |
| Kinetic Energy | 5945.29372488781883 | Eh |
| Virial Ratio | 2.00288030834069 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.504632759 | -15.854104201 | 2.650528558 |
| y | 13.662962033 | -13.619370986 | 0.043591046 |
| z | -23.466126549 | 23.140863578 | -0.325262972 |
| μ [Debye] | 6.788550908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5962.41800399 | Eh |
| Dispersion correction | -0.06395758 | Eh |
| Final Single Point Energy | -5962.43590918 | Eh |
| Nuclear Repulsion | 10463.46560838 | Eh |
| Zero point vibrational energy | 0.6798673 | Eh |
| Total enthalpy | -5961.70718575 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08094633 | Eh |
| Rotational entropy | 0.01855023 | Eh |
| Translational entropy | 0.02189094 | Eh |
| Final entropy | 0.12138751 | Eh |
| Final Gibbs free energy | -5961.82857325 | Eh |
Report data
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