GENERAL INFO
| Title: | /Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_chair_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494347 |
| 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 | 1.426475 |
| C1 | H6 | 1.081954 |
| C1 | Fe19 | 2.053855 |
| C1 | C5 | 1.426834 |
| C2 | H7 | 1.082284 |
| C2 | Fe19 | 2.035855 |
| C2 | C3 | 1.437985 |
| C3 | P20 | 1.831585 |
| C3 | Fe19 | 2.039461 |
| C3 | C4 | 1.435135 |
| C4 | H8 | 1.081746 |
| C4 | Fe19 | 2.050755 |
| C4 | C5 | 1.426529 |
| C5 | Fe19 | 2.056629 |
| C5 | H9 | 1.082125 |
| C10 | C12 | 1.426545 |
| C10 | C11 | 1.426422 |
| C10 | H13 | 1.082143 |
| C10 | Fe19 | 2.057697 |
| C11 | H15 | 1.081820 |
| C11 | C14 | 1.425710 |
| C11 | Fe19 | 2.057929 |
| C12 | C16 | 1.436335 |
| C12 | H17 | 1.081186 |
| C12 | Fe19 | 2.042637 |
| C14 | C16 | 1.439398 |
| C14 | H18 | 1.081670 |
| C14 | Fe19 | 2.033336 |
| C16 | P21 | 1.820998 |
| C16 | Fe19 | 2.031729 |
| P20 | C33 | 1.847000 |
| P20 | C22 | 1.847570 |
| P20 | Ni66 | 2.173440 |
| P21 | C55 | 1.840892 |
| P21 | Ni66 | 2.159318 |
| P21 | C44 | 1.841965 |
| C22 | C23 | 1.396350 |
| C22 | C24 | 1.397911 |
| C23 | C25 | 1.392121 |
| C23 | H26 | 1.086546 |
| C24 | C27 | 1.390489 |
| C24 | H28 | 1.089004 |
| C25 | H30 | 1.086390 |
| C25 | C29 | 1.392140 |
| C27 | H31 | 1.086417 |
| C27 | C29 | 1.392311 |
| C29 | H32 | 1.086307 |
| C33 | C35 | 1.399712 |
| C33 | C34 | 1.397544 |
| C34 | C36 | 1.391188 |
| C34 | H37 | 1.084142 |
| C35 | C38 | 1.391477 |
| C35 | H39 | 1.086383 |
| C36 | H41 | 1.086253 |
| C36 | C40 | 1.391591 |
| C38 | H42 | 1.086490 |
| C38 | C40 | 1.392206 |
| C40 | H43 | 1.086416 |
| C44 | C45 | 1.400282 |
| C44 | C46 | 1.396595 |
| C45 | C47 | 1.389012 |
| C45 | H48 | 1.087328 |
| C46 | H50 | 1.086527 |
| C46 | C49 | 1.392844 |
| C47 | H52 | 1.086320 |
| C47 | C51 | 1.393589 |
| C49 | H53 | 1.086445 |
| C49 | C51 | 1.390785 |
| C51 | H54 | 1.086151 |
| C55 | C56 | 1.398511 |
| C55 | C57 | 1.396997 |
| C56 | C58 | 1.390370 |
| C56 | H59 | 1.087286 |
| C57 | C60 | 1.392066 |
| C57 | H61 | 1.089638 |
| C58 | H63 | 1.086387 |
| C58 | C62 | 1.393679 |
| C60 | H64 | 1.086178 |
| C60 | C62 | 1.391376 |
| C62 | H65 | 1.086392 |
| Ni66 | C76 | 1.967653 |
| Ni66 | C75 | 1.976221 |
| C67 | S68 | 1.897795 |
| C67 | F69 | 1.336208 |
| C67 | F70 | 1.335728 |
| C67 | F71 | 1.338712 |
| S68 | O74 | 1.457866 |
| S68 | O72 | 1.624255 |
| S68 | O73 | 1.459963 |
| O72 | C75 | 1.480346 |
| C75 | C77 | 1.506799 |
| C75 | C76 | 1.409849 |
| C76 | H79 | 1.089520 |
| C76 | C78 | 1.515839 |
| C77 | H91 | 1.096716 |
| C77 | H92 | 1.097493 |
| C77 | C80 | 1.537658 |
| C78 | H90 | 1.099887 |
| C78 | C81 | 1.540123 |
| C78 | H89 | 1.096017 |
| C80 | H87 | 1.098252 |
| C80 | C82 | 1.533568 |
| C80 | H88 | 1.097071 |
| C81 | H85 | 1.098105 |
| C81 | H86 | 1.098624 |
| C81 | C82 | 1.533571 |
| C82 | H83 | 1.098290 |
| C82 | H84 | 1.101667 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.70512905108080 | Eh |
| Nuclear Repulsion | 10823.75621505641720 | Eh |
| Electronic Energy | -16825.46134410749801 | Eh |
| One Electron Energy | -29856.79006848991048 | Eh |
| Two Electron Energy | 13031.32872438241066 | Eh |
| Potential Energy | -11986.34017141321965 | Eh |
| Kinetic Energy | 5984.63504236213885 | Eh |
| Virial Ratio | 2.00285231874093 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.136150736 | 10.667021742 | 2.530871006 |
| y | -30.926299466 | 29.573298954 | -1.353000512 |
| z | 7.474981636 | -7.515804090 | -0.040822453 |
| μ [Debye] | 7.295263546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.70512905 | Eh |
| Dispersion correction | -0.06570793 | Eh |
| Final Single Point Energy | -6001.73373243 | Eh |
| Nuclear Repulsion | 10823.75621506 | Eh |
| Zero point vibrational energy | 0.70826618 | Eh |
| Total enthalpy | -6000.9753882 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08296243 | Eh |
| Rotational entropy | 0.01856783 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.12344457 | Eh |
| Final Gibbs free energy | -6001.09883277 | Eh |
Report data
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